id	sid	tid	token	lemma	pos
ecletica-1308	1	1	original	original	ADJ
ecletica-1308	1	2	article	article	NOUN
ecletica-1308	1	3	revista.iq.unesp.br	revista.iq.unesp.br	PROPN
ecletica-1308	1	4	|	|	ADJ
ecletica-1308	1	5	vol	vol	NOUN
ecletica-1308	1	6	.	.	PUNCT
ecletica-1308	2	1	47	47	NUM
ecletica-1308	3	1	|	|	ADV
ecletica-1308	3	2	n.	n.	NOUN
ecletica-1308	3	3	3	3	NUM
ecletica-1308	4	1	|	|	ADV
ecletica-1308	4	2	2022	2022	NUM
ecletica-1308	4	3	|	|	ADV
ecletica-1308	4	4	39	39	NUM
ecletica-1308	4	5	eclética	eclética	PROPN
ecletica-1308	4	6	química	química	PROPN
ecletica-1308	4	7	journal	journal	PROPN
ecletica-1308	4	8	,	,	PUNCT
ecletica-1308	4	9	vol	vol	NOUN
ecletica-1308	4	10	.	.	PROPN
ecletica-1308	5	1	47	47	NUM
ecletica-1308	5	2	,	,	PUNCT
ecletica-1308	5	3	n.	n.	NOUN
ecletica-1308	5	4	3	3	NUM
ecletica-1308	5	5	,	,	PUNCT
ecletica-1308	5	6	2022	2022	NUM
ecletica-1308	5	7	,	,	PUNCT
ecletica-1308	5	8	39	39	NUM
ecletica-1308	5	9	-	-	SYM
ecletica-1308	5	10	52	52	NUM
ecletica-1308	5	11	issn	issn	NOUN
ecletica-1308	5	12	:	:	PUNCT
ecletica-1308	5	13	1678	1678	NUM
ecletica-1308	5	14	-	-	SYM
ecletica-1308	5	15	4618	4618	NUM
ecletica-1308	5	16	doi	doi	NOUN
ecletica-1308	5	17	:	:	PUNCT
ecletica-1308	5	18	10.26850/1678	10.26850/1678	NUM
ecletica-1308	5	19	-	-	SYM
ecletica-1308	5	20	4618eqj.v47.3.2022.p39	4618eqj.v47.3.2022.p39	NUM
ecletica-1308	5	21	-	-	PUNCT
ecletica-1308	5	22	52	52	NUM
ecletica-1308	5	23	experimental	experimental	ADJ
ecletica-1308	5	24	,	,	PUNCT
ecletica-1308	5	25	dft	dft	PROPN
ecletica-1308	5	26	study	study	NOUN
ecletica-1308	5	27	,	,	PUNCT
ecletica-1308	5	28	and	and	CCONJ
ecletica-1308	5	29	in	in	ADP
ecletica-1308	5	30	silico	silico	NOUN
ecletica-1308	5	31	molecular	molecular	ADJ
ecletica-1308	5	32	docking	docking	NOUN
ecletica-1308	5	33	investigations	investigation	NOUN
ecletica-1308	5	34	of	of	ADP
ecletica-1308	5	35	dichlorodiphenyltrichloroethane	dichlorodiphenyltrichloroethane	NOUN
ecletica-1308	5	36	against	against	ADP
ecletica-1308	5	37	human	human	ADJ
ecletica-1308	5	38	estrogen	estrogen	NOUN
ecletica-1308	5	39	receptor	receptor	NOUN
ecletica-1308	5	40	alpha	alpha	NOUN
ecletica-1308	6	1	tabe	tabe	PROPN
ecletica-1308	6	2	ntui	ntui	PROPN
ecletica-1308	6	3	ntui1	ntui1	ADV
ecletica-1308	6	4	,	,	PUNCT
ecletica-1308	6	5	vincent	vincent	PROPN
ecletica-1308	6	6	ndem	ndem	PROPN
ecletica-1308	6	7	osabor2	osabor2	PROPN
ecletica-1308	6	8	,	,	PUNCT
ecletica-1308	6	9	peter	peter	PROPN
ecletica-1308	6	10	amba	amba	PROPN
ecletica-1308	6	11	neji1	neji1	PROPN
ecletica-1308	6	12	,	,	PUNCT
ecletica-1308	6	13	michael	michael	PROPN
ecletica-1308	6	14	akomaye	akomaye	PROPN
ecletica-1308	6	15	akpe2	akpe2	PROPN
ecletica-1308	6	16	,	,	PUNCT
ecletica-1308	6	17	john	john	PROPN
ecletica-1308	6	18	akwagiobe	akwagiobe	PROPN
ecletica-1308	6	19	agwupuye2	agwupuye2	PROPN
ecletica-1308	7	1	+	+	NUM
ecletica-1308	7	2	,	,	PUNCT
ecletica-1308	7	3	stephen	stephen	PROPN
ecletica-1308	7	4	adie	adie	PROPN
ecletica-1308	7	5	adalikwu3	adalikwu3	PROPN
ecletica-1308	7	6	,	,	PUNCT
ecletica-1308	7	7	terkumbur	terkumbur	PROPN
ecletica-1308	7	8	emmanuel	emmanuel	PROPN
ecletica-1308	7	9	gber2	gber2	PROPN
ecletica-1308	7	10	,	,	PUNCT
ecletica-1308	7	11	bitrus	bitrus	PROPN
ecletica-1308	7	12	hyelavalada	hyelavalada	PROPN
ecletica-1308	7	13	andrew2	andrew2	PROPN
ecletica-1308	7	14	,	,	PUNCT
ecletica-1308	7	15	uduak	uduak	ADJ
ecletica-1308	7	16	ugbaja2	ugbaja2	NOUN
ecletica-1308	7	17	1	1	X
ecletica-1308	7	18	.	.	X
ecletica-1308	7	19	cross	cross	PROPN
ecletica-1308	7	20	river	river	PROPN
ecletica-1308	7	21	university	university	PROPN
ecletica-1308	7	22	of	of	ADP
ecletica-1308	7	23	technology	technology	NOUN
ecletica-1308	7	24	,	,	PUNCT
ecletica-1308	7	25	faculty	faculty	NOUN
ecletica-1308	7	26	of	of	ADP
ecletica-1308	7	27	physical	physical	ADJ
ecletica-1308	7	28	sciences	science	NOUN
ecletica-1308	7	29	,	,	PUNCT
ecletica-1308	7	30	calabar	calabar	PROPN
ecletica-1308	7	31	,	,	PUNCT
ecletica-1308	7	32	nigeria	nigeria	PROPN
ecletica-1308	7	33	.	.	PUNCT
ecletica-1308	8	1	2	2	X
ecletica-1308	8	2	.	.	X
ecletica-1308	8	3	university	university	NOUN
ecletica-1308	8	4	of	of	ADP
ecletica-1308	8	5	calabar	calabar	PROPN
ecletica-1308	8	6	-	-	PUNCT
ecletica-1308	8	7	nigeria	nigeria	PROPN
ecletica-1308	8	8	,	,	PUNCT
ecletica-1308	8	9	department	department	NOUN
ecletica-1308	8	10	of	of	ADP
ecletica-1308	8	11	pure	pure	ADJ
ecletica-1308	8	12	and	and	CCONJ
ecletica-1308	8	13	applied	applied	ADJ
ecletica-1308	8	14	chemistry	chemistry	NOUN
ecletica-1308	8	15	,	,	PUNCT
ecletica-1308	8	16	calabar	calabar	PROPN
ecletica-1308	8	17	,	,	PUNCT
ecletica-1308	8	18	nigeria	nigeria	PROPN
ecletica-1308	8	19	.	.	PUNCT
ecletica-1308	9	1	3	3	X
ecletica-1308	9	2	.	.	X
ecletica-1308	9	3	cross	cross	PROPN
ecletica-1308	9	4	river	river	PROPN
ecletica-1308	9	5	state	state	PROPN
ecletica-1308	9	6	college	college	PROPN
ecletica-1308	9	7	of	of	ADP
ecletica-1308	9	8	education	education	NOUN
ecletica-1308	9	9	,	,	PUNCT
ecletica-1308	9	10	akamkpa	akamkpa	NOUN
ecletica-1308	9	11	.	.	PUNCT
ecletica-1308	10	1	+	+	PUNCT
ecletica-1308	10	2	corresponding	correspond	VERB
ecletica-1308	10	3	author	author	NOUN
ecletica-1308	10	4	:	:	PUNCT
ecletica-1308	10	5	john	john	PROPN
ecletica-1308	10	6	akwagiobe	akwagiobe	PROPN
ecletica-1308	10	7	agwupuye	agwupuye	PROPN
ecletica-1308	10	8	,	,	PUNCT
ecletica-1308	10	9	phone	phone	NOUN
ecletica-1308	10	10	:	:	PUNCT
ecletica-1308	10	11	+2348100056340	+2348100056340	NUM
ecletica-1308	10	12	,	,	PUNCT
ecletica-1308	10	13	email	email	NOUN
ecletica-1308	10	14	address	address	NOUN
ecletica-1308	10	15	:	:	PUNCT
ecletica-1308	10	16	agwupuye.john@yahoo.com	agwupuye.john@yahoo.com	X
ecletica-1308	10	17	article	article	NOUN
ecletica-1308	10	18	info	info	NOUN
ecletica-1308	10	19	article	article	NOUN
ecletica-1308	10	20	history	history	NOUN
ecletica-1308	10	21	:	:	PUNCT
ecletica-1308	10	22	received	receive	VERB
ecletica-1308	10	23	:	:	PUNCT
ecletica-1308	10	24	november	november	PROPN
ecletica-1308	10	25	09	09	NUM
ecletica-1308	10	26	,	,	PUNCT
ecletica-1308	10	27	2021	2021	NUM
ecletica-1308	10	28	accepted	accept	VERB
ecletica-1308	10	29	:	:	PUNCT
ecletica-1308	10	30	may	may	AUX
ecletica-1308	10	31	07	07	NUM
ecletica-1308	10	32	,	,	PUNCT
ecletica-1308	10	33	2022	2022	NUM
ecletica-1308	10	34	published	publish	VERB
ecletica-1308	10	35	:	:	PUNCT
ecletica-1308	10	36	july	july	PROPN
ecletica-1308	10	37	01	01	NUM
ecletica-1308	10	38	,	,	PUNCT
ecletica-1308	10	39	2022	2022	NUM
ecletica-1308	10	40	section	section	NOUN
ecletica-1308	10	41	editor	editor	NOUN
ecletica-1308	10	42	:	:	PUNCT
ecletica-1308	10	43	assis	assis	PROPN
ecletica-1308	10	44	vicente	vicente	PROPN
ecletica-1308	10	45	benedetti	benedetti	PROPN
ecletica-1308	10	46	keywords	keyword	NOUN
ecletica-1308	10	47	1	1	X
ecletica-1308	10	48	.	.	PUNCT
ecletica-1308	10	49	dft	dft	PROPN
ecletica-1308	10	50	2	2	NUM
ecletica-1308	10	51	.	.	X
ecletica-1308	10	52	molecular	molecular	ADJ
ecletica-1308	10	53	docking	docking	NOUN
ecletica-1308	10	54	3	3	X
ecletica-1308	10	55	.	.	PUNCT
ecletica-1308	11	1	ddt	ddt	PROPN
ecletica-1308	11	2	4	4	NUM
ecletica-1308	11	3	.	.	PUNCT
ecletica-1308	11	4	estrogen	estrogen	NOUN
ecletica-1308	11	5	receptor	receptor	NOUN
ecletica-1308	11	6	abstract	abstract	NOUN
ecletica-1308	11	7	:	:	PUNCT
ecletica-1308	11	8	advanced	advanced	ADJ
ecletica-1308	11	9	computational	computational	ADJ
ecletica-1308	11	10	tools	tool	NOUN
ecletica-1308	11	11	allowed	allow	VERB
ecletica-1308	11	12	to	to	PART
ecletica-1308	11	13	study	study	VERB
ecletica-1308	11	14	a	a	DET
ecletica-1308	11	15	pure	pure	ADJ
ecletica-1308	11	16	commercial	commercial	ADJ
ecletica-1308	11	17	sample	sample	NOUN
ecletica-1308	11	18	of	of	ADP
ecletica-1308	11	19	dichlorodiphenyltrichloroethane	dichlorodiphenyltrichloroethane	PROPN
ecletica-1308	11	20	(	(	PUNCT
ecletica-1308	11	21	ddt	ddt	PROPN
ecletica-1308	11	22	)	)	PUNCT
ecletica-1308	11	23	prepared	prepare	VERB
ecletica-1308	11	24	in	in	ADP
ecletica-1308	11	25	liquid	liquid	ADJ
ecletica-1308	11	26	phase	phase	NOUN
ecletica-1308	11	27	in	in	ADP
ecletica-1308	11	28	kbr	kbr	PROPN
ecletica-1308	11	29	pellets	pellet	NOUN
ecletica-1308	11	30	and	and	CCONJ
ecletica-1308	11	31	characterized	characterize	VERB
ecletica-1308	11	32	using	use	VERB
ecletica-1308	11	33	ftir	ftir	PROPN
ecletica-1308	11	34	and	and	CCONJ
ecletica-1308	11	35	gc	gc	PROPN
ecletica-1308	11	36	-	-	PUNCT
ecletica-1308	11	37	ms	ms	NOUN
ecletica-1308	11	38	followed	follow	VERB
ecletica-1308	11	39	by	by	ADP
ecletica-1308	11	40	the	the	DET
ecletica-1308	11	41	application	application	NOUN
ecletica-1308	11	42	of	of	ADP
ecletica-1308	11	43	ddt	ddt	PROPN
ecletica-1308	11	44	for	for	ADP
ecletica-1308	11	45	molecular	molecular	ADJ
ecletica-1308	11	46	docking	docking	NOUN
ecletica-1308	11	47	against	against	ADP
ecletica-1308	11	48	human	human	ADJ
ecletica-1308	11	49	estrogen	estrogen	NOUN
ecletica-1308	11	50	receptor	receptor	NOUN
ecletica-1308	11	51	alpha	alpha	NOUN
ecletica-1308	11	52	.	.	PUNCT
ecletica-1308	12	1	the	the	DET
ecletica-1308	12	2	compound	compound	NOUN
ecletica-1308	12	3	was	be	AUX
ecletica-1308	12	4	modelled	model	VERB
ecletica-1308	12	5	using	use	VERB
ecletica-1308	12	6	gaussview	gaussview	NOUN
ecletica-1308	12	7	software	software	NOUN
ecletica-1308	12	8	.	.	PUNCT
ecletica-1308	13	1	using	use	VERB
ecletica-1308	13	2	veda	veda	PROPN
ecletica-1308	13	3	04	04	PROPN
ecletica-1308	13	4	program	program	NOUN
ecletica-1308	13	5	,	,	PUNCT
ecletica-1308	13	6	the	the	DET
ecletica-1308	13	7	theoretical	theoretical	ADJ
ecletica-1308	13	8	vibrational	vibrational	ADJ
ecletica-1308	13	9	energy	energy	NOUN
ecletica-1308	13	10	distributions	distribution	NOUN
ecletica-1308	13	11	and	and	CCONJ
ecletica-1308	13	12	experimental	experimental	ADJ
ecletica-1308	13	13	vibrational	vibrational	ADJ
ecletica-1308	13	14	frequencies	frequency	NOUN
ecletica-1308	13	15	were	be	AUX
ecletica-1308	13	16	compared	compare	VERB
ecletica-1308	13	17	.	.	PUNCT
ecletica-1308	14	1	interestingly	interestingly	ADV
ecletica-1308	14	2	,	,	PUNCT
ecletica-1308	14	3	c1	c1	PROPN
ecletica-1308	14	4	and	and	CCONJ
ecletica-1308	14	5	c2	c2	PROPN
ecletica-1308	14	6	possess	possess	VERB
ecletica-1308	14	7	the	the	DET
ecletica-1308	14	8	highest	high	ADJ
ecletica-1308	14	9	atomic	atomic	ADJ
ecletica-1308	14	10	charge	charge	NOUN
ecletica-1308	14	11	density	density	NOUN
ecletica-1308	14	12	distribution	distribution	NOUN
ecletica-1308	14	13	(	(	PUNCT
ecletica-1308	14	14	acdd	acdd	ADJ
ecletica-1308	14	15	)	)	PUNCT
ecletica-1308	14	16	of	of	ADP
ecletica-1308	14	17	-0.284e	-0.284e	PUNCT
ecletica-1308	14	18	and	and	CCONJ
ecletica-1308	14	19	-0.283e	-0.283e	PROPN
ecletica-1308	14	20	while	while	SCONJ
ecletica-1308	14	21	c21	c21	NOUN
ecletica-1308	14	22	and	and	CCONJ
ecletica-1308	14	23	c11	c11	NOUN
ecletica-1308	14	24	have	have	AUX
ecletica-1308	14	25	lowest	low	ADJ
ecletica-1308	14	26	acdd	acdd	ADJ
ecletica-1308	14	27	of	of	ADP
ecletica-1308	14	28	-0.064e	-0.064e	PUNCT
ecletica-1308	14	29	and	and	CCONJ
ecletica-1308	14	30	-0.063e	-0.063e	PROPN
ecletica-1308	14	31	in	in	ADP
ecletica-1308	14	32	a	a	DET
ecletica-1308	14	33	relative	relative	ADJ
ecletica-1308	14	34	manner	manner	NOUN
ecletica-1308	14	35	,	,	PUNCT
ecletica-1308	14	36	since	since	SCONJ
ecletica-1308	14	37	the	the	DET
ecletica-1308	14	38	deactivating	deactivate	VERB
ecletica-1308	14	39	power	power	NOUN
ecletica-1308	14	40	of	of	ADP
ecletica-1308	14	41	chlorine	chlorine	NOUN
ecletica-1308	14	42	atoms	atom	NOUN
ecletica-1308	14	43	decreases	decrease	VERB
ecletica-1308	14	44	charge	charge	NOUN
ecletica-1308	14	45	densities	density	NOUN
ecletica-1308	14	46	of	of	ADP
ecletica-1308	14	47	the	the	DET
ecletica-1308	14	48	bonded	bond	VERB
ecletica-1308	14	49	carbon	carbon	NOUN
ecletica-1308	14	50	.	.	PUNCT
ecletica-1308	15	1	the	the	DET
ecletica-1308	15	2	highest	high	ADJ
ecletica-1308	15	3	intramolecular	intramolecular	ADJ
ecletica-1308	15	4	interacting	interact	VERB
ecletica-1308	15	5	perturbation	perturbation	NOUN
ecletica-1308	15	6	energy	energy	NOUN
ecletica-1308	15	7	is	be	AUX
ecletica-1308	15	8	1121.92	1121.92	NUM
ecletica-1308	15	9	kj	kj	PROPN
ecletica-1308	15	10	mol–1	mol–1	NOUN
ecletica-1308	15	11	occurs	occur	VERB
ecletica-1308	15	12	between	between	ADP
ecletica-1308	15	13	π*c19	π*c19	PROPN
ecletica-1308	15	14	–	–	PUNCT
ecletica-1308	15	15	c21	c21	NOUN
ecletica-1308	15	16	donor	donor	NOUN
ecletica-1308	15	17	orbital	orbital	NOUN
ecletica-1308	15	18	and	and	CCONJ
ecletica-1308	15	19	π*c14	π*c14	NUM
ecletica-1308	15	20	–	–	PUNCT
ecletica-1308	15	21	c16	c16	PROPN
ecletica-1308	15	22	acceptor	acceptor	NOUN
ecletica-1308	15	23	orbital	orbital	NOUN
ecletica-1308	15	24	while	while	SCONJ
ecletica-1308	15	25	the	the	DET
ecletica-1308	15	26	least	least	ADJ
ecletica-1308	15	27	intramolecular	intramolecular	ADJ
ecletica-1308	15	28	interaction	interaction	NOUN
ecletica-1308	15	29	occurs	occur	VERB
ecletica-1308	15	30	in	in	ADP
ecletica-1308	15	31	the	the	DET
ecletica-1308	15	32	lone	lone	ADJ
ecletica-1308	15	33	pair	pair	NOUN
ecletica-1308	15	34	of	of	ADP
ecletica-1308	15	35	lpc26	lpc26	NOUN
ecletica-1308	15	36	and	and	CCONJ
ecletica-1308	15	37	the	the	DET
ecletica-1308	15	38	sigma	sigma	PROPN
ecletica-1308	15	39	nonbonding	nonbonde	VERB
ecletica-1308	15	40	(	(	PUNCT
ecletica-1308	15	41	𝜎c1	𝜎c1	ADJ
ecletica-1308	15	42	–	–	PUNCT
ecletica-1308	15	43	cl24	cl24	PROPN
ecletica-1308	15	44	)	)	PUNCT
ecletica-1308	15	45	nbo	nbo	NOUN
ecletica-1308	15	46	orbitals	orbital	NOUN
ecletica-1308	15	47	with	with	ADP
ecletica-1308	15	48	e(2	e(2	NOUN
ecletica-1308	15	49	)	)	PUNCT
ecletica-1308	15	50	of	of	ADP
ecletica-1308	15	51	32.21	32.21	NUM
ecletica-1308	15	52	kj	kj	PROPN
ecletica-1308	15	53	mol–1	mol–1	PROPN
ecletica-1308	15	54	.	.	PUNCT
ecletica-1308	15	55	steric	steric	ADJ
ecletica-1308	15	56	interaction	interaction	NOUN
ecletica-1308	15	57	was	be	AUX
ecletica-1308	15	58	the	the	DET
ecletica-1308	15	59	only	only	ADJ
ecletica-1308	15	60	interaction	interaction	NOUN
ecletica-1308	15	61	found	find	VERB
ecletica-1308	15	62	within	within	ADP
ecletica-1308	15	63	the	the	DET
ecletica-1308	15	64	complex	complex	NOUN
ecletica-1308	15	65	after	after	ADP
ecletica-1308	15	66	the	the	DET
ecletica-1308	15	67	docking	docking	NOUN
ecletica-1308	15	68	.	.	PUNCT
ecletica-1308	16	1	https://revista.iq.unesp.br/index.php/ecletica	https://revista.iq.unesp.br/index.php/ecletica	PROPN
ecletica-1308	16	2	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	PROPN
ecletica-1308	16	3	mailto:agwupuye.john@yahoo.com	mailto:agwupuye.john@yahoo.com	X
ecletica-1308	17	1	https://orcid.org/0000-0001-8413-9373	https://orcid.org/0000-0001-8413-9373	VERB
ecletica-1308	17	2	https://orcid.org/0000-0002-4249-8578	https://orcid.org/0000-0002-4249-8578	INTJ
ecletica-1308	17	3	https://orcid.org/0000-0003-4034-5057	https://orcid.org/0000-0003-4034-5057	INTJ
ecletica-1308	17	4	https://orcid.org/0000-0001-7258-7427	https://orcid.org/0000-0001-7258-7427	INTJ
ecletica-1308	17	5	https://orcid.org/0000-0002-1798-1058	https://orcid.org/0000-0002-1798-1058	PROPN
ecletica-1308	17	6	https://orcid.org/0000-0003-1320-9260	https://orcid.org/0000-0003-1320-9260	NOUN
ecletica-1308	17	7	https://orcid.org/0000-0002-1901-3675	https://orcid.org/0000-0002-1901-3675	VERB
ecletica-1308	18	1	https://orcid.org/0000-0001-9778-796x	https://orcid.org/0000-0001-9778-796x	PROPN
ecletica-1308	18	2	https://orcid.org/0000-0003-3822-2795	https://orcid.org/0000-0003-3822-2795	NOUN
ecletica-1308	18	3	original	original	ADJ
ecletica-1308	18	4	article	article	NOUN
ecletica-1308	18	5	revista.iq.unesp.br	revista.iq.unesp.br	PROPN
ecletica-1308	18	6	40	40	NUM
ecletica-1308	18	7	eclética	eclética	PROPN
ecletica-1308	18	8	química	química	PROPN
ecletica-1308	18	9	journal	journal	PROPN
ecletica-1308	18	10	,	,	PUNCT
ecletica-1308	18	11	vol	vol	NOUN
ecletica-1308	18	12	.	.	PROPN
ecletica-1308	18	13	47	47	NUM
ecletica-1308	18	14	,	,	PUNCT
ecletica-1308	18	15	n.	n.	NOUN
ecletica-1308	18	16	3	3	NUM
ecletica-1308	18	17	,	,	PUNCT
ecletica-1308	18	18	2022	2022	NUM
ecletica-1308	18	19	,	,	PUNCT
ecletica-1308	18	20	39	39	NUM
ecletica-1308	18	21	-	-	SYM
ecletica-1308	18	22	52	52	NUM
ecletica-1308	18	23	issn	issn	NOUN
ecletica-1308	18	24	:	:	PUNCT
ecletica-1308	18	25	1678	1678	NUM
ecletica-1308	18	26	-	-	SYM
ecletica-1308	18	27	4618	4618	NUM
ecletica-1308	18	28	doi	doi	NOUN
ecletica-1308	18	29	:	:	PUNCT
ecletica-1308	18	30	10.26850/1678	10.26850/1678	NUM
ecletica-1308	18	31	-	-	SYM
ecletica-1308	18	32	4618eqj.v47.3.2022.p39	4618eqj.v47.3.2022.p39	NUM
ecletica-1308	18	33	-	-	NUM
ecletica-1308	18	34	52	52	NUM
ecletica-1308	18	35	1	1	NUM
ecletica-1308	18	36	.	.	PUNCT
ecletica-1308	19	1	introduction	introduction	NOUN
ecletica-1308	19	2	experimental	experimental	ADJ
ecletica-1308	19	3	and	and	CCONJ
ecletica-1308	19	4	density	density	NOUN
ecletica-1308	19	5	functional	functional	ADJ
ecletica-1308	19	6	theory	theory	NOUN
ecletica-1308	19	7	(	(	PUNCT
ecletica-1308	19	8	dft	dft	PROPN
ecletica-1308	19	9	)	)	PUNCT
ecletica-1308	19	10	studies	study	NOUN
ecletica-1308	19	11	of	of	ADP
ecletica-1308	19	12	the	the	DET
ecletica-1308	19	13	powerful	powerful	ADJ
ecletica-1308	19	14	insecticide	insecticide	NOUN
ecletica-1308	19	15	dichlorodiphenyltrichloroethane	dichlorodiphenyltrichloroethane	NOUN
ecletica-1308	19	16	(	(	PUNCT
ecletica-1308	19	17	ddt	ddt	PROPN
ecletica-1308	19	18	)	)	PUNCT
ecletica-1308	19	19	,	,	PUNCT
ecletica-1308	19	20	often	often	ADV
ecletica-1308	19	21	referred	refer	VERB
ecletica-1308	19	22	to	to	ADP
ecletica-1308	19	23	as	as	ADP
ecletica-1308	19	24	41	41	NUM
ecletica-1308	19	25	,	,	PUNCT
ecletica-1308	19	26	41	41	NUM
ecletica-1308	19	27	–	–	PUNCT
ecletica-1308	19	28	ddt	ddt	PROPN
ecletica-1308	19	29	have	have	AUX
ecletica-1308	19	30	been	be	AUX
ecletica-1308	19	31	carried	carry	VERB
ecletica-1308	19	32	out	out	ADP
ecletica-1308	19	33	by	by	ADP
ecletica-1308	19	34	several	several	ADJ
ecletica-1308	19	35	researchers	researcher	NOUN
ecletica-1308	19	36	,	,	PUNCT
ecletica-1308	19	37	and	and	CCONJ
ecletica-1308	19	38	studies	study	NOUN
ecletica-1308	19	39	showed	show	VERB
ecletica-1308	19	40	that	that	SCONJ
ecletica-1308	19	41	it	it	PRON
ecletica-1308	19	42	has	have	VERB
ecletica-1308	19	43	great	great	ADJ
ecletica-1308	19	44	impact	impact	NOUN
ecletica-1308	19	45	on	on	ADP
ecletica-1308	19	46	human	human	ADJ
ecletica-1308	19	47	health	health	NOUN
ecletica-1308	19	48	and	and	CCONJ
ecletica-1308	19	49	environment	environment	NOUN
ecletica-1308	19	50	in	in	ADP
ecletica-1308	19	51	general	general	ADJ
ecletica-1308	19	52	.	.	PUNCT
ecletica-1308	20	1	the	the	DET
ecletica-1308	20	2	ddt	ddt	PROPN
ecletica-1308	20	3	is	be	AUX
ecletica-1308	20	4	one	one	NUM
ecletica-1308	20	5	of	of	ADP
ecletica-1308	20	6	the	the	DET
ecletica-1308	20	7	organochlorine	organochlorine	NOUN
ecletica-1308	20	8	pesticides	pesticide	NOUN
ecletica-1308	20	9	(	(	PUNCT
ecletica-1308	20	10	ocps	ocp	NOUN
ecletica-1308	20	11	)	)	PUNCT
ecletica-1308	20	12	with	with	ADP
ecletica-1308	20	13	the	the	DET
ecletica-1308	20	14	potential	potential	NOUN
ecletica-1308	20	15	to	to	PART
ecletica-1308	20	16	contaminate	contaminate	VERB
ecletica-1308	20	17	or	or	CCONJ
ecletica-1308	20	18	pollute	pollute	VERB
ecletica-1308	20	19	water	water	NOUN
ecletica-1308	20	20	and	and	CCONJ
ecletica-1308	20	21	other	other	ADJ
ecletica-1308	20	22	environmental	environmental	ADJ
ecletica-1308	20	23	matrices	matrix	NOUN
ecletica-1308	20	24	due	due	ADJ
ecletica-1308	20	25	to	to	ADP
ecletica-1308	20	26	its	its	PRON
ecletica-1308	20	27	toxic	toxic	ADJ
ecletica-1308	20	28	effect	effect	NOUN
ecletica-1308	20	29	on	on	ADP
ecletica-1308	20	30	human	human	ADJ
ecletica-1308	20	31	and	and	CCONJ
ecletica-1308	20	32	aquatic	aquatic	ADJ
ecletica-1308	20	33	organisms	organism	NOUN
ecletica-1308	20	34	(	(	PUNCT
ecletica-1308	20	35	buah	buah	NOUN
ecletica-1308	20	36	-	-	PUNCT
ecletica-1308	20	37	kwofie	kwofie	PROPN
ecletica-1308	20	38	et	et	PROPN
ecletica-1308	20	39	al	al	PROPN
ecletica-1308	20	40	.	.	PROPN
ecletica-1308	20	41	,	,	PUNCT
ecletica-1308	20	42	2018	2018	NUM
ecletica-1308	20	43	;	;	PUNCT
ecletica-1308	20	44	miao	miao	PROPN
ecletica-1308	20	45	et	et	PROPN
ecletica-1308	20	46	al	al	PROPN
ecletica-1308	20	47	.	.	PROPN
ecletica-1308	20	48	,	,	PUNCT
ecletica-1308	20	49	2020	2020	NUM
ecletica-1308	20	50	)	)	PUNCT
ecletica-1308	20	51	.	.	PUNCT
ecletica-1308	21	1	notwithstanding	notwithstanding	ADV
ecletica-1308	21	2	,	,	PUNCT
ecletica-1308	21	3	the	the	DET
ecletica-1308	21	4	persistent	persistent	ADJ
ecletica-1308	21	5	nature	nature	NOUN
ecletica-1308	21	6	of	of	ADP
ecletica-1308	21	7	ddt	ddt	PROPN
ecletica-1308	21	8	in	in	ADP
ecletica-1308	21	9	water	water	NOUN
ecletica-1308	21	10	is	be	AUX
ecletica-1308	21	11	due	due	ADJ
ecletica-1308	21	12	to	to	ADP
ecletica-1308	21	13	its	its	PRON
ecletica-1308	21	14	feeble	feeble	ADJ
ecletica-1308	21	15	solubility	solubility	NOUN
ecletica-1308	21	16	and	and	CCONJ
ecletica-1308	21	17	excess	excess	ADJ
ecletica-1308	21	18	half	half	ADJ
ecletica-1308	21	19	-	-	PUNCT
ecletica-1308	21	20	life	life	NOUN
ecletica-1308	21	21	and	and	CCONJ
ecletica-1308	21	22	the	the	DET
ecletica-1308	21	23	flimsy	flimsy	ADJ
ecletica-1308	21	24	soluble	soluble	ADJ
ecletica-1308	21	25	nature	nature	NOUN
ecletica-1308	21	26	of	of	ADP
ecletica-1308	21	27	ddt	ddt	PROPN
ecletica-1308	21	28	in	in	ADP
ecletica-1308	21	29	water	water	NOUN
ecletica-1308	21	30	results	result	NOUN
ecletica-1308	21	31	in	in	ADP
ecletica-1308	21	32	their	their	PRON
ecletica-1308	21	33	deposition	deposition	NOUN
ecletica-1308	21	34	on	on	ADP
ecletica-1308	21	35	soil	soil	NOUN
ecletica-1308	21	36	,	,	PUNCT
ecletica-1308	21	37	which	which	PRON
ecletica-1308	21	38	may	may	AUX
ecletica-1308	21	39	either	either	CCONJ
ecletica-1308	21	40	spread	spread	VERB
ecletica-1308	21	41	to	to	ADP
ecletica-1308	21	42	the	the	DET
ecletica-1308	21	43	surface	surface	NOUN
ecletica-1308	21	44	water	water	NOUN
ecletica-1308	21	45	or	or	CCONJ
ecletica-1308	21	46	affect	affect	VERB
ecletica-1308	21	47	the	the	DET
ecletica-1308	21	48	groundwater	groundwater	NOUN
ecletica-1308	21	49	.	.	PUNCT
ecletica-1308	22	1	besides	besides	SCONJ
ecletica-1308	22	2	,	,	PUNCT
ecletica-1308	22	3	when	when	SCONJ
ecletica-1308	22	4	aquatic	aquatic	ADJ
ecletica-1308	22	5	invertebrates	invertebrate	NOUN
ecletica-1308	22	6	are	be	AUX
ecletica-1308	22	7	subjected	subject	VERB
ecletica-1308	22	8	to	to	ADP
ecletica-1308	22	9	ddt	ddt	PROPN
ecletica-1308	22	10	,	,	PUNCT
ecletica-1308	22	11	it	it	PRON
ecletica-1308	22	12	has	have	VERB
ecletica-1308	22	13	the	the	DET
ecletica-1308	22	14	potential	potential	NOUN
ecletica-1308	22	15	to	to	PART
ecletica-1308	22	16	disturb	disturb	VERB
ecletica-1308	22	17	the	the	DET
ecletica-1308	22	18	function	function	NOUN
ecletica-1308	22	19	of	of	ADP
ecletica-1308	22	20	the	the	DET
ecletica-1308	22	21	endocrine	endocrine	NOUN
ecletica-1308	22	22	system	system	NOUN
ecletica-1308	22	23	of	of	ADP
ecletica-1308	22	24	fishes	fish	NOUN
ecletica-1308	22	25	and	and	CCONJ
ecletica-1308	22	26	birds	bird	NOUN
ecletica-1308	22	27	that	that	PRON
ecletica-1308	22	28	consume	consume	VERB
ecletica-1308	22	29	them	they	PRON
ecletica-1308	22	30	(	(	PUNCT
ecletica-1308	22	31	kowenje	kowenje	PROPN
ecletica-1308	22	32	et	et	PROPN
ecletica-1308	22	33	al	al	PROPN
ecletica-1308	22	34	.	.	PROPN
ecletica-1308	22	35	,	,	PUNCT
ecletica-1308	22	36	2013	2013	NUM
ecletica-1308	22	37	;	;	PUNCT
ecletica-1308	22	38	sruthi	sruthi	PROPN
ecletica-1308	22	39	et	et	PROPN
ecletica-1308	22	40	al	al	PROPN
ecletica-1308	22	41	.	.	PROPN
ecletica-1308	22	42	,	,	PUNCT
ecletica-1308	22	43	2017	2017	NUM
ecletica-1308	22	44	)	)	PUNCT
ecletica-1308	22	45	.	.	PUNCT
ecletica-1308	23	1	r.	r.	PROPN
ecletica-1308	23	2	zhang	zhang	PROPN
ecletica-1308	23	3	et	et	PROPN
ecletica-1308	23	4	al	al	PROPN
ecletica-1308	23	5	.	.	PROPN
ecletica-1308	23	6	(	(	PUNCT
ecletica-1308	23	7	2021	2021	NUM
ecletica-1308	23	8	)	)	PUNCT
ecletica-1308	23	9	studied	study	VERB
ecletica-1308	23	10	the	the	DET
ecletica-1308	23	11	detoxifying	detoxifying	NOUN
ecletica-1308	23	12	mechanism	mechanism	NOUN
ecletica-1308	23	13	of	of	ADP
ecletica-1308	23	14	1	1	NUM
ecletica-1308	23	15	-	-	PUNCT
ecletica-1308	23	16	chloro-4-[2	chloro-4-[2	PROPN
ecletica-1308	23	17	,	,	PUNCT
ecletica-1308	23	18	2	2	NUM
ecletica-1308	23	19	,	,	PUNCT
ecletica-1308	23	20	2	2	NUM
ecletica-1308	23	21	-	-	PUNCT
ecletica-1308	23	22	trichloro-1-(4	trichloro-1-(4	ADJ
ecletica-1308	23	23	chlorophenyl	chlorophenyl	PROPN
ecletica-1308	23	24	)	)	PUNCT
ecletica-1308	23	25	ethyl	ethyl	PROPN
ecletica-1308	23	26	]	]	PUNCT
ecletica-1308	23	27	benzene	benzene	NOUN
ecletica-1308	23	28	metabolized	metabolize	VERB
ecletica-1308	23	29	by	by	ADP
ecletica-1308	23	30	human	human	ADJ
ecletica-1308	23	31	p450	p450	PROPN
ecletica-1308	23	32	enzymes	enzyme	NOUN
ecletica-1308	23	33	using	use	VERB
ecletica-1308	23	34	a	a	DET
ecletica-1308	23	35	combination	combination	NOUN
ecletica-1308	23	36	of	of	ADP
ecletica-1308	23	37	molecular	molecular	ADJ
ecletica-1308	23	38	dynamic	dynamic	ADJ
ecletica-1308	23	39	,	,	PUNCT
ecletica-1308	23	40	quantum	quantum	ADJ
ecletica-1308	23	41	mechanics	mechanic	NOUN
ecletica-1308	23	42	/	/	SYM
ecletica-1308	23	43	molecular	molecular	ADJ
ecletica-1308	23	44	mechanics	mechanic	NOUN
ecletica-1308	23	45	and	and	CCONJ
ecletica-1308	23	46	dft	dft	PROPN
ecletica-1308	23	47	.	.	PUNCT
ecletica-1308	24	1	their	their	PRON
ecletica-1308	24	2	fact	fact	NOUN
ecletica-1308	24	3	-	-	PUNCT
ecletica-1308	24	4	findings	finding	NOUN
ecletica-1308	24	5	reveals	reveal	VERB
ecletica-1308	24	6	that	that	SCONJ
ecletica-1308	24	7	ddt	ddt	PROPN
ecletica-1308	24	8	can	can	AUX
ecletica-1308	24	9	be	be	AUX
ecletica-1308	24	10	broken	break	VERB
ecletica-1308	24	11	-	-	PUNCT
ecletica-1308	24	12	down	down	NOUN
ecletica-1308	24	13	by	by	ADP
ecletica-1308	24	14	p450	p450	PROPN
ecletica-1308	24	15	enzymes	enzyme	NOUN
ecletica-1308	24	16	through	through	ADP
ecletica-1308	24	17	the	the	DET
ecletica-1308	24	18	hydrogen	hydrogen	NOUN
ecletica-1308	24	19	abstraction	abstraction	NOUN
ecletica-1308	24	20	and	and	CCONJ
ecletica-1308	24	21	electrophilic	electrophilic	ADJ
ecletica-1308	24	22	addition	addition	NOUN
ecletica-1308	24	23	mechanism	mechanism	NOUN
ecletica-1308	24	24	,	,	PUNCT
ecletica-1308	24	25	and	and	CCONJ
ecletica-1308	24	26	the	the	DET
ecletica-1308	24	27	primary	primary	ADJ
ecletica-1308	24	28	derivatives	derivative	NOUN
ecletica-1308	24	29	are	be	AUX
ecletica-1308	24	30	epoxides	epoxide	NOUN
ecletica-1308	24	31	(	(	PUNCT
ecletica-1308	24	32	2	2	NUM
ecletica-1308	24	33	,	,	PUNCT
ecletica-1308	24	34	3	3	NUM
ecletica-1308	24	35	-	-	PUNCT
ecletica-1308	24	36	oxide	oxide	NOUN
ecletica-1308	24	37	-	-	PUNCT
ecletica-1308	24	38	ddt	ddt	NOUN
ecletica-1308	24	39	and	and	CCONJ
ecletica-1308	24	40	3	3	NUM
ecletica-1308	24	41	,	,	PUNCT
ecletica-1308	24	42	4	4	NUM
ecletica-1308	24	43	-	-	PUNCT
ecletica-1308	24	44	oxide	oxide	NOUN
ecletica-1308	24	45	-	-	PUNCT
ecletica-1308	24	46	ddt	ddt	NOUN
ecletica-1308	24	47	)	)	PUNCT
ecletica-1308	24	48	,	,	PUNCT
ecletica-1308	24	49	dde	dde	PROPN
ecletica-1308	24	50	and	and	CCONJ
ecletica-1308	24	51	dicofol	dicofol	NOUN
ecletica-1308	24	52	.	.	PUNCT
ecletica-1308	25	1	similarly	similarly	ADV
ecletica-1308	25	2	,	,	PUNCT
ecletica-1308	25	3	iramain	iramain	VERB
ecletica-1308	25	4	et	et	PROPN
ecletica-1308	25	5	al	al	PROPN
ecletica-1308	25	6	.	.	PROPN
ecletica-1308	26	1	(	(	PUNCT
ecletica-1308	26	2	2020	2020	NUM
ecletica-1308	26	3	)	)	PUNCT
ecletica-1308	26	4	carried	carry	VERB
ecletica-1308	26	5	out	out	ADP
ecletica-1308	26	6	a	a	DET
ecletica-1308	26	7	combine	combine	NOUN
ecletica-1308	26	8	experimental	experimental	ADJ
ecletica-1308	26	9	(	(	PUNCT
ecletica-1308	26	10	fourier	fourier	NOUN
ecletica-1308	26	11	transform	transform	VERB
ecletica-1308	26	12	infrared	infrared	ADJ
ecletica-1308	26	13	(	(	PUNCT
ecletica-1308	26	14	ft	ft	NOUN
ecletica-1308	26	15	-	-	PUNCT
ecletica-1308	26	16	ir	ir	NOUN
ecletica-1308	26	17	)	)	PUNCT
ecletica-1308	26	18	and	and	CCONJ
ecletica-1308	26	19	fourier	fourier	NOUN
ecletica-1308	26	20	transform	transform	NOUN
ecletica-1308	26	21	raman	raman	NOUN
ecletica-1308	26	22	(	(	PUNCT
ecletica-1308	26	23	ft	ft	NOUN
ecletica-1308	26	24	-	-	PUNCT
ecletica-1308	26	25	raman	raman	NOUN
ecletica-1308	26	26	)	)	PUNCT
ecletica-1308	26	27	and	and	CCONJ
ecletica-1308	26	28	different	different	ADJ
ecletica-1308	26	29	dft	dft	NOUN
ecletica-1308	26	30	methodologies	methodology	NOUN
ecletica-1308	26	31	(	(	PUNCT
ecletica-1308	26	32	b3lyp/6	b3lyp/6	NOUN
ecletica-1308	26	33	-	-	NOUN
ecletica-1308	26	34	31g+(d	31g+(d	NUM
ecletica-1308	26	35	)	)	PUNCT
ecletica-1308	26	36	and	and	CCONJ
ecletica-1308	26	37	b3lyp/6	b3lyp/6	PROPN
ecletica-1308	26	38	-	-	NOUN
ecletica-1308	26	39	311++g(d	311++g(d	PROPN
ecletica-1308	26	40	,	,	PUNCT
ecletica-1308	26	41	p	p	NOUN
ecletica-1308	26	42	)	)	PUNCT
ecletica-1308	26	43	)	)	PUNCT
ecletica-1308	26	44	studies	study	NOUN
ecletica-1308	26	45	to	to	PART
ecletica-1308	26	46	structurally	structurally	ADV
ecletica-1308	26	47	characterized	characterize	VERB
ecletica-1308	26	48	the	the	DET
ecletica-1308	26	49	potent	potent	ADJ
ecletica-1308	26	50	insecticide	insecticide	NOUN
ecletica-1308	26	51	dichlorodiphenyltrichloroethane	dichlorodiphenyltrichloroethane	NOUN
ecletica-1308	26	52	(	(	PUNCT
ecletica-1308	26	53	4′	4′	NUM
ecletica-1308	26	54	,	,	PUNCT
ecletica-1308	26	55	4′-ddt	4′-ddt	NUM
ecletica-1308	26	56	)	)	PUNCT
ecletica-1308	26	57	.	.	PUNCT
ecletica-1308	27	1	furthermore	furthermore	ADV
ecletica-1308	27	2	,	,	PUNCT
ecletica-1308	27	3	dft	dft	NOUN
ecletica-1308	27	4	technique	technique	NOUN
ecletica-1308	27	5	at	at	ADP
ecletica-1308	27	6	the	the	DET
ecletica-1308	27	7	becke-86	becke-86	ADJ
ecletica-1308	27	8	exchange	exchange	NOUN
ecletica-1308	27	9	functional	functional	ADJ
ecletica-1308	27	10	and	and	CCONJ
ecletica-1308	27	11	leeyang	leeyang	NOUN
ecletica-1308	27	12	–	–	PUNCT
ecletica-1308	27	13	parr	parr	NOUN
ecletica-1308	27	14	correlation	correlation	NOUN
ecletica-1308	27	15	functional	functional	ADJ
ecletica-1308	27	16	under	under	ADP
ecletica-1308	27	17	generalized	generalized	ADJ
ecletica-1308	27	18	gradient	gradient	ADJ
ecletica-1308	27	19	approximation	approximation	NOUN
ecletica-1308	27	20	methods	method	NOUN
ecletica-1308	27	21	was	be	AUX
ecletica-1308	27	22	used	use	VERB
ecletica-1308	27	23	in	in	ADP
ecletica-1308	27	24	inspecting	inspect	VERB
ecletica-1308	27	25	the	the	DET
ecletica-1308	27	26	chemiresistive	chemiresistive	ADJ
ecletica-1308	27	27	detecting	detect	VERB
ecletica-1308	27	28	potential	potential	NOUN
ecletica-1308	27	29	of	of	ADP
ecletica-1308	27	30	a	a	DET
ecletica-1308	27	31	buckled	buckled	ADJ
ecletica-1308	27	32	configuration	configuration	NOUN
ecletica-1308	27	33	of	of	ADP
ecletica-1308	27	34	antimonene	antimonene	NOUN
ecletica-1308	27	35	nanotube	nanotube	NOUN
ecletica-1308	27	36	(	(	PUNCT
ecletica-1308	27	37	sbnt	sbnt	NOUN
ecletica-1308	27	38	)	)	PUNCT
ecletica-1308	27	39	towards	towards	ADP
ecletica-1308	27	40	the	the	DET
ecletica-1308	27	41	water	water	NOUN
ecletica-1308	27	42	pollutants	pollutant	NOUN
ecletica-1308	27	43	–	–	PUNCT
ecletica-1308	27	44	ddt	ddt	PROPN
ecletica-1308	27	45	and	and	CCONJ
ecletica-1308	27	46	toxaphene	toxaphene	NOUN
ecletica-1308	27	47	(	(	PUNCT
ecletica-1308	27	48	bhuvaneswari	bhuvaneswari	PROPN
ecletica-1308	27	49	et	et	PROPN
ecletica-1308	27	50	al	al	PROPN
ecletica-1308	27	51	.	.	PROPN
ecletica-1308	27	52	,	,	PUNCT
ecletica-1308	27	53	2020	2020	NUM
ecletica-1308	27	54	)	)	PUNCT
ecletica-1308	27	55	.	.	PUNCT
ecletica-1308	28	1	the	the	DET
ecletica-1308	28	2	dft	dft	PROPN
ecletica-1308	28	3	calculations	calculation	NOUN
ecletica-1308	28	4	were	be	AUX
ecletica-1308	28	5	carried	carry	VERB
ecletica-1308	28	6	out	out	ADP
ecletica-1308	28	7	using	use	VERB
ecletica-1308	28	8	b3lyp/6	b3lyp/6	PROPN
ecletica-1308	28	9	-	-	X
ecletica-1308	28	10	31	31	NUM
ecletica-1308	28	11	g	g	NOUN
ecletica-1308	28	12	(	(	PUNCT
ecletica-1308	28	13	d	d	NOUN
ecletica-1308	28	14	)	)	PUNCT
ecletica-1308	28	15	basic	basic	ADJ
ecletica-1308	28	16	sets	set	NOUN
ecletica-1308	28	17	.	.	PUNCT
ecletica-1308	29	1	the	the	DET
ecletica-1308	29	2	experimental	experimental	ADJ
ecletica-1308	29	3	and	and	CCONJ
ecletica-1308	29	4	theoretical	theoretical	ADJ
ecletica-1308	29	5	results	result	NOUN
ecletica-1308	29	6	for	for	ADP
ecletica-1308	29	7	the	the	DET
ecletica-1308	29	8	vibrational	vibrational	ADJ
ecletica-1308	29	9	frequency	frequency	NOUN
ecletica-1308	29	10	analysis	analysis	NOUN
ecletica-1308	29	11	were	be	AUX
ecletica-1308	29	12	reported	report	VERB
ecletica-1308	29	13	.	.	PUNCT
ecletica-1308	30	1	the	the	DET
ecletica-1308	30	2	energies	energy	NOUN
ecletica-1308	30	3	of	of	ADP
ecletica-1308	30	4	the	the	DET
ecletica-1308	30	5	frontier	frontier	NOUN
ecletica-1308	30	6	molecular	molecular	ADJ
ecletica-1308	30	7	orbitals	orbital	NOUN
ecletica-1308	30	8	(	(	PUNCT
ecletica-1308	30	9	fmos	fmos	PROPN
ecletica-1308	30	10	)	)	PUNCT
ecletica-1308	30	11	involving	involve	VERB
ecletica-1308	30	12	the	the	DET
ecletica-1308	30	13	highest	high	ADJ
ecletica-1308	30	14	occupied	occupy	VERB
ecletica-1308	30	15	molecular	molecular	ADJ
ecletica-1308	30	16	orbital	orbital	ADJ
ecletica-1308	30	17	(	(	PUNCT
ecletica-1308	30	18	homo	homo	NOUN
ecletica-1308	30	19	)	)	PUNCT
ecletica-1308	30	20	and	and	CCONJ
ecletica-1308	30	21	the	the	DET
ecletica-1308	30	22	lowest	low	ADJ
ecletica-1308	30	23	unoccupied	unoccupied	ADJ
ecletica-1308	30	24	molecular	molecular	ADJ
ecletica-1308	30	25	orbital	orbital	ADJ
ecletica-1308	30	26	(	(	PUNCT
ecletica-1308	30	27	lumo	lumo	NOUN
ecletica-1308	30	28	)	)	PUNCT
ecletica-1308	30	29	were	be	AUX
ecletica-1308	30	30	analyzed	analyze	VERB
ecletica-1308	30	31	with	with	ADP
ecletica-1308	30	32	tabular	tabular	NOUN
ecletica-1308	30	33	and	and	CCONJ
ecletica-1308	30	34	graphical	graphical	ADJ
ecletica-1308	30	35	representation	representation	NOUN
ecletica-1308	30	36	.	.	PUNCT
ecletica-1308	31	1	fukui	fukui	PROPN
ecletica-1308	31	2	functions	function	NOUN
ecletica-1308	31	3	,	,	PUNCT
ecletica-1308	31	4	chemical	chemical	NOUN
ecletica-1308	31	5	reactivity	reactivity	NOUN
ecletica-1308	31	6	descriptors	descriptor	NOUN
ecletica-1308	31	7	,	,	PUNCT
ecletica-1308	31	8	natural	natural	ADJ
ecletica-1308	31	9	bond	bond	NOUN
ecletica-1308	31	10	orbital	orbital	NOUN
ecletica-1308	31	11	(	(	PUNCT
ecletica-1308	31	12	nbo	nbo	PROPN
ecletica-1308	31	13	)	)	PUNCT
ecletica-1308	31	14	,	,	PUNCT
ecletica-1308	31	15	electrostatic	electrostatic	ADJ
ecletica-1308	31	16	potential	potential	NOUN
ecletica-1308	31	17	,	,	PUNCT
ecletica-1308	31	18	and	and	CCONJ
ecletica-1308	31	19	a	a	DET
ecletica-1308	31	20	comparison	comparison	NOUN
ecletica-1308	31	21	between	between	ADP
ecletica-1308	31	22	three	three	NUM
ecletica-1308	31	23	population	population	NOUN
ecletica-1308	31	24	analysis	analysis	NOUN
ecletica-1308	31	25	;	;	PUNCT
ecletica-1308	31	26	mpa	mpa	PROPN
ecletica-1308	31	27	,	,	PUNCT
ecletica-1308	31	28	npa	npa	PROPN
ecletica-1308	31	29	and	and	CCONJ
ecletica-1308	31	30	atomic	atomic	ADJ
ecletica-1308	31	31	dipole	dipole	NOUN
ecletica-1308	31	32	moment	moment	NOUN
ecletica-1308	31	33	corrected	correct	VERB
ecletica-1308	31	34	hirshfeld	hirshfeld	PROPN
ecletica-1308	31	35	(	(	PUNCT
ecletica-1308	31	36	adch	adch	NOUN
ecletica-1308	31	37	)	)	PUNCT
ecletica-1308	31	38	were	be	AUX
ecletica-1308	31	39	calculated	calculate	VERB
ecletica-1308	31	40	and	and	CCONJ
ecletica-1308	31	41	reported	report	VERB
ecletica-1308	31	42	to	to	PART
ecletica-1308	31	43	reveal	reveal	VERB
ecletica-1308	31	44	the	the	DET
ecletica-1308	31	45	most	most	ADV
ecletica-1308	31	46	reactive	reactive	ADJ
ecletica-1308	31	47	sites	site	NOUN
ecletica-1308	31	48	in	in	ADP
ecletica-1308	31	49	the	the	DET
ecletica-1308	31	50	compound	compound	NOUN
ecletica-1308	31	51	and	and	CCONJ
ecletica-1308	31	52	its	its	PRON
ecletica-1308	31	53	overall	overall	ADJ
ecletica-1308	31	54	reactivity	reactivity	NOUN
ecletica-1308	31	55	.	.	PUNCT
ecletica-1308	32	1	2	2	X
ecletica-1308	32	2	.	.	X
ecletica-1308	32	3	methodology	methodology	NOUN
ecletica-1308	32	4	2.1	2.1	NUM
ecletica-1308	32	5	experimental	experimental	ADJ
ecletica-1308	32	6	method	method	NOUN
ecletica-1308	32	7	a	a	DET
ecletica-1308	32	8	pure	pure	ADJ
ecletica-1308	32	9	commercial	commercial	ADJ
ecletica-1308	32	10	sample	sample	NOUN
ecletica-1308	32	11	of	of	ADP
ecletica-1308	32	12	liquid	liquid	ADJ
ecletica-1308	32	13	ddt	ddt	PROPN
ecletica-1308	32	14	was	be	AUX
ecletica-1308	32	15	prepared	prepare	VERB
ecletica-1308	32	16	in	in	ADP
ecletica-1308	32	17	potassium	potassium	NOUN
ecletica-1308	32	18	bromide	bromide	NOUN
ecletica-1308	32	19	(	(	PUNCT
ecletica-1308	32	20	kbr	kbr	PROPN
ecletica-1308	32	21	)	)	PUNCT
ecletica-1308	32	22	pellets	pellet	NOUN
ecletica-1308	32	23	and	and	CCONJ
ecletica-1308	32	24	used	use	VERB
ecletica-1308	32	25	to	to	PART
ecletica-1308	32	26	study	study	VERB
ecletica-1308	32	27	experimental	experimental	ADJ
ecletica-1308	32	28	ft	ft	PROPN
ecletica-1308	32	29	-	-	PUNCT
ecletica-1308	32	30	ir	ir	NOUN
ecletica-1308	32	31	spectrum	spectrum	NOUN
ecletica-1308	32	32	using	use	VERB
ecletica-1308	32	33	kbr	kbr	PROPN
ecletica-1308	32	34	disc	disc	NOUN
ecletica-1308	32	35	at	at	ADP
ecletica-1308	32	36	wavenumber	wavenumber	NOUN
ecletica-1308	32	37	region	region	NOUN
ecletica-1308	32	38	4000	4000	NUM
ecletica-1308	32	39	-	-	SYM
ecletica-1308	32	40	650	650	NUM
ecletica-1308	32	41	cm–1	cm–1	PROPN
ecletica-1308	32	42	with	with	ADP
ecletica-1308	32	43	a	a	DET
ecletica-1308	32	44	cary	cary	PROPN
ecletica-1308	32	45	630	630	NUM
ecletica-1308	32	46	ftir	ftir	X
ecletica-1308	32	47	–	–	PUNCT
ecletica-1308	32	48	agilent	agilent	PROPN
ecletica-1308	32	49	technology	technology	NOUN
ecletica-1308	32	50	spectrophotometer	spectrophotometer	NOUN
ecletica-1308	32	51	and	and	CCONJ
ecletica-1308	32	52	with	with	ADP
ecletica-1308	32	53	a	a	DET
ecletica-1308	32	54	spectral	spectral	ADJ
ecletica-1308	32	55	resolution	resolution	NOUN
ecletica-1308	32	56	at	at	ADP
ecletica-1308	32	57	8	8	NUM
ecletica-1308	32	58	cm–1	cm–1	PROPN
ecletica-1308	32	59	.	.	PUNCT
ecletica-1308	33	1	similarly	similarly	ADV
ecletica-1308	33	2	,	,	PUNCT
ecletica-1308	33	3	electrospray	electrospray	VERB
ecletica-1308	33	4	ionization	ionization	NOUN
ecletica-1308	33	5	mass	mass	NOUN
ecletica-1308	33	6	spectroscopy	spectroscopy	NOUN
ecletica-1308	33	7	(	(	PUNCT
ecletica-1308	33	8	esi	esi	PROPN
ecletica-1308	33	9	-	-	ADJ
ecletica-1308	33	10	ms	ms	NOUN
ecletica-1308	33	11	)	)	PUNCT
ecletica-1308	33	12	was	be	AUX
ecletica-1308	33	13	employed	employ	VERB
ecletica-1308	33	14	for	for	ADP
ecletica-1308	33	15	further	further	ADJ
ecletica-1308	33	16	structural	structural	ADJ
ecletica-1308	33	17	determination	determination	NOUN
ecletica-1308	33	18	of	of	ADP
ecletica-1308	33	19	ddt	ddt	PROPN
ecletica-1308	33	20	.	.	PUNCT
ecletica-1308	34	1	2.2	2.2	NUM
ecletica-1308	34	2	computational	computational	ADJ
ecletica-1308	34	3	method	method	NOUN
ecletica-1308	34	4	the	the	DET
ecletica-1308	34	5	initial	initial	ADJ
ecletica-1308	34	6	structure	structure	NOUN
ecletica-1308	34	7	of	of	ADP
ecletica-1308	34	8	l	l	PROPN
ecletica-1308	34	9	,	,	PUNCT
ecletica-1308	34	10	l	l	NOUN
ecletica-1308	34	11	,	,	PUNCT
ecletica-1308	34	12	l,2	l,2	PROPN
ecletica-1308	34	13	-	-	PUNCT
ecletica-1308	34	14	tetrachloro-2,2	tetrachloro-2,2	NOUN
ecletica-1308	34	15	-	-	PUNCT
ecletica-1308	34	16	bis(pchlorophenyl)ethane	bis(pchlorophenyl)ethane	NUM
ecletica-1308	34	17	(	(	PUNCT
ecletica-1308	34	18	ddt	ddt	PROPN
ecletica-1308	34	19	)	)	PUNCT
ecletica-1308	34	20	was	be	AUX
ecletica-1308	34	21	modeled	model	VERB
ecletica-1308	34	22	using	use	VERB
ecletica-1308	34	23	gaussview	gaussview	NOUN
ecletica-1308	34	24	software	software	NOUN
ecletica-1308	34	25	(	(	PUNCT
ecletica-1308	34	26	fig	fig	NOUN
ecletica-1308	34	27	.	.	NOUN
ecletica-1308	35	1	1	1	NUM
ecletica-1308	35	2	)	)	PUNCT
ecletica-1308	35	3	according	accord	VERB
ecletica-1308	35	4	to	to	ADP
ecletica-1308	35	5	the	the	DET
ecletica-1308	35	6	single	single	ADJ
ecletica-1308	35	7	xray	xray	PROPN
ecletica-1308	35	8	crystal	crystal	NOUN
ecletica-1308	35	9	structure	structure	NOUN
ecletica-1308	35	10	obtained	obtain	VERB
ecletica-1308	35	11	by	by	ADP
ecletica-1308	35	12	hovmöller	hovmöller	PROPN
ecletica-1308	35	13	et	et	PROPN
ecletica-1308	35	14	al	al	PROPN
ecletica-1308	35	15	.	.	PROPN
ecletica-1308	36	1	(	(	PUNCT
ecletica-1308	36	2	1978	1978	NUM
ecletica-1308	36	3	)	)	PUNCT
ecletica-1308	36	4	.	.	PUNCT
ecletica-1308	37	1	geometry	geometry	NOUN
ecletica-1308	37	2	optimization	optimization	NOUN
ecletica-1308	37	3	of	of	ADP
ecletica-1308	37	4	ddt	ddt	PROPN
ecletica-1308	37	5	were	be	AUX
ecletica-1308	37	6	performed	perform	VERB
ecletica-1308	37	7	using	use	VERB
ecletica-1308	37	8	b3lyp	b3lyp	X
ecletica-1308	37	9	which	which	PRON
ecletica-1308	37	10	includes	include	VERB
ecletica-1308	37	11	becke	becke	NOUN
ecletica-1308	37	12	’s	’s	PART
ecletica-1308	37	13	(	(	PUNCT
ecletica-1308	37	14	b3	b3	PROPN
ecletica-1308	37	15	)	)	PUNCT
ecletica-1308	37	16	parameter	parameter	NOUN
ecletica-1308	37	17	exchange	exchange	NOUN
ecletica-1308	37	18	functional	functional	ADJ
ecletica-1308	37	19	along	along	ADP
ecletica-1308	37	20	with	with	ADP
ecletica-1308	37	21	lee	lee	PROPN
ecletica-1308	37	22	–	–	PUNCT
ecletica-1308	37	23	yang	yang	PROPN
ecletica-1308	37	24	parr	parr	PROPN
ecletica-1308	37	25	’s	’s	PART
ecletica-1308	37	26	(	(	PUNCT
ecletica-1308	37	27	lyp	lyp	PROPN
ecletica-1308	37	28	)	)	PUNCT
ecletica-1308	37	29	gradient	gradient	NOUN
ecletica-1308	37	30	corrected	correct	VERB
ecletica-1308	37	31	correlation	correlation	NOUN
ecletica-1308	37	32	functional	functional	ADJ
ecletica-1308	37	33	(	(	PUNCT
ecletica-1308	37	34	lee	lee	PROPN
ecletica-1308	37	35	et	et	PROPN
ecletica-1308	37	36	al	al	PROPN
ecletica-1308	37	37	.	.	PROPN
ecletica-1308	37	38	,	,	PUNCT
ecletica-1308	37	39	1988	1988	NUM
ecletica-1308	37	40	)	)	PUNCT
ecletica-1308	37	41	using	use	VERB
ecletica-1308	37	42	gaussian	gaussian	NOUN
ecletica-1308	37	43	09	09	NUM
ecletica-1308	37	44	and	and	CCONJ
ecletica-1308	37	45	gaussview	gaussview	VERB
ecletica-1308	37	46	6.0.16	6.0.16	NUM
ecletica-1308	37	47	softwares	software	NOUN
ecletica-1308	37	48	(	(	PUNCT
ecletica-1308	37	49	dennington	dennington	NOUN
ecletica-1308	37	50	et	et	PROPN
ecletica-1308	37	51	al	al	PROPN
ecletica-1308	37	52	.	.	PROPN
ecletica-1308	37	53	,	,	PUNCT
ecletica-1308	37	54	2016	2016	NUM
ecletica-1308	37	55	;	;	PUNCT
ecletica-1308	37	56	frisch	frisch	VERB
ecletica-1308	37	57	et	et	PROPN
ecletica-1308	37	58	al	al	PROPN
ecletica-1308	37	59	.	.	PROPN
ecletica-1308	37	60	,	,	PUNCT
ecletica-1308	37	61	2009	2009	NUM
ecletica-1308	37	62	)	)	PUNCT
ecletica-1308	37	63	.	.	PUNCT
ecletica-1308	38	1	pregeometry	pregeometry	NOUN
ecletica-1308	38	2	optimization	optimization	NOUN
ecletica-1308	38	3	using	use	VERB
ecletica-1308	38	4	the	the	DET
ecletica-1308	38	5	molecular	molecular	ADJ
ecletica-1308	38	6	mechanic	mechanic	ADJ
ecletica-1308	38	7	optimization	optimization	NOUN
ecletica-1308	38	8	with	with	ADP
ecletica-1308	38	9	molecular	molecular	ADJ
ecletica-1308	38	10	mechanics	mechanic	NOUN
ecletica-1308	38	11	in	in	ADP
ecletica-1308	38	12	combination	combination	NOUN
ecletica-1308	38	13	with	with	ADP
ecletica-1308	38	14	forcefield	forcefield	NOUN
ecletica-1308	38	15	implemented	implement	VERB
ecletica-1308	38	16	in	in	ADP
ecletica-1308	38	17	the	the	DET
ecletica-1308	38	18	hyperchem	hyperchem	NOUN
ecletica-1308	38	19	program	program	NOUN
ecletica-1308	38	20	(	(	PUNCT
ecletica-1308	38	21	hyperchem	hyperchem	NOUN
ecletica-1308	38	22	,	,	PUNCT
ecletica-1308	38	23	2001	2001	NUM
ecletica-1308	38	24	)	)	PUNCT
ecletica-1308	38	25	has	have	AUX
ecletica-1308	38	26	been	be	AUX
ecletica-1308	38	27	performed	perform	VERB
ecletica-1308	38	28	on	on	ADP
ecletica-1308	38	29	model	model	NOUN
ecletica-1308	38	30	structures	structure	NOUN
ecletica-1308	38	31	and	and	CCONJ
ecletica-1308	38	32	outputs	output	NOUN
ecletica-1308	38	33	used	use	VERB
ecletica-1308	38	34	for	for	ADP
ecletica-1308	38	35	further	further	ADJ
ecletica-1308	38	36	geometry	geometry	NOUN
ecletica-1308	38	37	optimization	optimization	NOUN
ecletica-1308	38	38	at	at	ADP
ecletica-1308	38	39	the	the	DET
ecletica-1308	38	40	b3lyp/631+g(d	b3lyp/631+g(d	PROPN
ecletica-1308	38	41	,	,	PUNCT
ecletica-1308	38	42	p	p	NOUN
ecletica-1308	38	43	)	)	PUNCT
ecletica-1308	38	44	level	level	NOUN
ecletica-1308	38	45	of	of	ADP
ecletica-1308	38	46	theory	theory	NOUN
ecletica-1308	38	47	.	.	PUNCT
ecletica-1308	39	1	natural	natural	ADJ
ecletica-1308	39	2	bond	bond	NOUN
ecletica-1308	39	3	orbital	orbital	ADJ
ecletica-1308	39	4	analyses	analysis	NOUN
ecletica-1308	39	5	were	be	AUX
ecletica-1308	39	6	calculated	calculate	VERB
ecletica-1308	39	7	by	by	ADP
ecletica-1308	39	8	the	the	DET
ecletica-1308	39	9	nbo	nbo	PROPN
ecletica-1308	39	10	3.1	3.1	NUM
ecletica-1308	39	11	module	module	NOUN
ecletica-1308	39	12	embedded	embed	VERB
ecletica-1308	39	13	in	in	ADP
ecletica-1308	39	14	gaussian	gaussian	NOUN
ecletica-1308	39	15	.	.	PUNCT
ecletica-1308	40	1	in	in	ADP
ecletica-1308	40	2	the	the	DET
ecletica-1308	40	3	calculation	calculation	NOUN
ecletica-1308	40	4	,	,	PUNCT
ecletica-1308	40	5	a	a	DET
ecletica-1308	40	6	631+g(d	631+g(d	NOUN
ecletica-1308	40	7	,	,	PUNCT
ecletica-1308	40	8	p	p	NOUN
ecletica-1308	40	9	)	)	PUNCT
ecletica-1308	40	10	basis	basis	NOUN
ecletica-1308	40	11	set	set	NOUN
ecletica-1308	40	12	was	be	AUX
ecletica-1308	40	13	used	use	VERB
ecletica-1308	40	14	for	for	ADP
ecletica-1308	40	15	the	the	DET
ecletica-1308	40	16	investigation	investigation	NOUN
ecletica-1308	40	17	,	,	PUNCT
ecletica-1308	40	18	using	use	VERB
ecletica-1308	40	19	water	water	NOUN
ecletica-1308	40	20	solvation	solvation	NOUN
ecletica-1308	40	21	model	model	NOUN
ecletica-1308	40	22	as	as	ADP
ecletica-1308	40	23	an	an	DET
ecletica-1308	40	24	implicit	implicit	ADJ
ecletica-1308	40	25	approach	approach	NOUN
ecletica-1308	40	26	.	.	PUNCT
ecletica-1308	41	1	the	the	DET
ecletica-1308	41	2	qtaim	qtaim	NOUN
ecletica-1308	41	3	investigations	investigation	NOUN
ecletica-1308	41	4	and	and	CCONJ
ecletica-1308	41	5	all	all	DET
ecletica-1308	41	6	other	other	ADJ
ecletica-1308	41	7	wavefunction	wavefunction	NOUN
ecletica-1308	41	8	analyses	analysis	NOUN
ecletica-1308	41	9	were	be	AUX
ecletica-1308	41	10	conducted	conduct	VERB
ecletica-1308	41	11	by	by	ADP
ecletica-1308	41	12	multiwfn	multiwfn	PROPN
ecletica-1308	41	13	3.7	3.7	NUM
ecletica-1308	41	14	dev	dev	PROPN
ecletica-1308	41	15	,	,	PUNCT
ecletica-1308	41	16	which	which	PRON
ecletica-1308	41	17	is	be	AUX
ecletica-1308	41	18	a	a	DET
ecletica-1308	41	19	multifunctional	multifunctional	ADJ
ecletica-1308	41	20	wavefunction	wavefunction	NOUN
ecletica-1308	41	21	analysis	analysis	NOUN
ecletica-1308	41	22	program	program	NOUN
ecletica-1308	41	23	developed	develop	VERB
ecletica-1308	41	24	by	by	ADP
ecletica-1308	41	25	lu	lu	PROPN
ecletica-1308	41	26	and	and	CCONJ
ecletica-1308	41	27	chen	chen	PROPN
ecletica-1308	41	28	(	(	PUNCT
ecletica-1308	41	29	2012	2012	NUM
ecletica-1308	41	30	)	)	PUNCT
ecletica-1308	41	31	.	.	PUNCT
ecletica-1308	42	1	unless	unless	SCONJ
ecletica-1308	42	2	otherwise	otherwise	ADV
ecletica-1308	42	3	specified	specify	VERB
ecletica-1308	42	4	,	,	PUNCT
ecletica-1308	42	5	the	the	DET
ecletica-1308	42	6	default	default	NOUN
ecletica-1308	42	7	settings	setting	NOUN
ecletica-1308	42	8	were	be	AUX
ecletica-1308	42	9	used	use	VERB
ecletica-1308	42	10	throughout	throughout	ADP
ecletica-1308	42	11	these	these	DET
ecletica-1308	42	12	calculations	calculation	NOUN
ecletica-1308	42	13	.	.	PUNCT
ecletica-1308	43	1	all	all	DET
ecletica-1308	43	2	molecular	molecular	ADJ
ecletica-1308	43	3	electrostatic	electrostatic	ADJ
ecletica-1308	43	4	isosurface	isosurface	NOUN
ecletica-1308	43	5	maps	map	NOUN
ecletica-1308	43	6	were	be	AUX
ecletica-1308	43	7	rendered	render	VERB
ecletica-1308	43	8	by	by	ADP
ecletica-1308	43	9	visual	visual	ADJ
ecletica-1308	43	10	molecular	molecular	ADJ
ecletica-1308	43	11	dynamic	dynamic	ADJ
ecletica-1308	43	12	(	(	PUNCT
ecletica-1308	43	13	vmd	vmd	PROPN
ecletica-1308	43	14	)	)	PUNCT
ecletica-1308	43	15	1.9.3	1.9.3	PROPN
ecletica-1308	43	16	program	program	NOUN
ecletica-1308	43	17	(	(	PUNCT
ecletica-1308	43	18	humphrey	humphrey	PROPN
ecletica-1308	43	19	et	et	PROPN
ecletica-1308	43	20	al	al	PROPN
ecletica-1308	43	21	.	.	PROPN
ecletica-1308	43	22	,	,	PUNCT
ecletica-1308	43	23	1996	1996	NUM
ecletica-1308	43	24	)	)	PUNCT
ecletica-1308	43	25	based	base	VERB
ecletica-1308	43	26	on	on	ADP
ecletica-1308	43	27	the	the	DET
ecletica-1308	43	28	outputs	output	NOUN
ecletica-1308	43	29	of	of	ADP
ecletica-1308	43	30	multiwfn	multiwfn	PROPN
ecletica-1308	43	31	analyzer	analyzer	NOUN
ecletica-1308	43	32	.	.	PUNCT
ecletica-1308	44	1	https://revista.iq.unesp.br/index.php/ecletica	https://revista.iq.unesp.br/index.php/ecletica	PROPN
ecletica-1308	44	2	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	NUM
ecletica-1308	44	3	original	original	ADJ
ecletica-1308	44	4	article	article	NOUN
ecletica-1308	44	5	revista.iq.unesp.br	revista.iq.unesp.br	VERB
ecletica-1308	44	6	41	41	NUM
ecletica-1308	44	7	eclética	eclética	PROPN
ecletica-1308	44	8	química	química	PROPN
ecletica-1308	44	9	journal	journal	PROPN
ecletica-1308	44	10	,	,	PUNCT
ecletica-1308	44	11	vol	vol	NOUN
ecletica-1308	44	12	.	.	PROPN
ecletica-1308	44	13	47	47	NUM
ecletica-1308	44	14	,	,	PUNCT
ecletica-1308	44	15	n.	n.	NOUN
ecletica-1308	44	16	2	2	NUM
ecletica-1308	44	17	,	,	PUNCT
ecletica-1308	44	18	2022	2022	NUM
ecletica-1308	44	19	,	,	PUNCT
ecletica-1308	44	20	39	39	NUM
ecletica-1308	44	21	-	-	SYM
ecletica-1308	44	22	52	52	NUM
ecletica-1308	44	23	issn	issn	NOUN
ecletica-1308	44	24	:	:	PUNCT
ecletica-1308	44	25	1678	1678	NUM
ecletica-1308	44	26	-	-	SYM
ecletica-1308	44	27	4618	4618	NUM
ecletica-1308	44	28	doi	doi	NOUN
ecletica-1308	44	29	:	:	PUNCT
ecletica-1308	44	30	10.26850/1678	10.26850/1678	NUM
ecletica-1308	44	31	-	-	SYM
ecletica-1308	44	32	4618eqj.v47.3.2022.p39	4618eqj.v47.3.2022.p39	NUM
ecletica-1308	44	33	-	-	PUNCT
ecletica-1308	44	34	52	52	NUM
ecletica-1308	44	35	figure	figure	NOUN
ecletica-1308	44	36	1	1	NUM
ecletica-1308	44	37	.	.	PUNCT
ecletica-1308	45	1	homo	homo	NOUN
ecletica-1308	45	2	-	-	PUNCT
ecletica-1308	45	3	lumo	lumo	NOUN
ecletica-1308	45	4	of	of	ADP
ecletica-1308	45	5	the	the	DET
ecletica-1308	45	6	tile	tile	NOUN
ecletica-1308	45	7	molecule	molecule	NOUN
ecletica-1308	45	8	.	.	PUNCT
ecletica-1308	46	1	source	source	NOUN
ecletica-1308	46	2	:	:	PUNCT
ecletica-1308	46	3	elaborated	elaborate	VERB
ecletica-1308	46	4	by	by	ADP
ecletica-1308	46	5	the	the	DET
ecletica-1308	46	6	authors	author	NOUN
ecletica-1308	46	7	,	,	PUNCT
ecletica-1308	46	8	obtained	obtain	VERB
ecletica-1308	46	9	using	use	VERB
ecletica-1308	46	10	visual	visual	ADJ
ecletica-1308	46	11	molecular	molecular	ADJ
ecletica-1308	46	12	dynamic	dynamic	ADJ
ecletica-1308	46	13	(	(	PUNCT
ecletica-1308	46	14	vmd	vmd	PROPN
ecletica-1308	46	15	)	)	PUNCT
ecletica-1308	46	16	1.9.3	1.9.3	PROPN
ecletica-1308	46	17	program	program	NOUN
ecletica-1308	46	18	based	base	VERB
ecletica-1308	46	19	on	on	ADP
ecletica-1308	46	20	the	the	DET
ecletica-1308	46	21	outputs	output	NOUN
ecletica-1308	46	22	of	of	ADP
ecletica-1308	46	23	multiwfn	multiwfn	PROPN
ecletica-1308	46	24	analyzer	analyzer	NOUN
ecletica-1308	46	25	.	.	PUNCT
ecletica-1308	47	1	3	3	X
ecletica-1308	47	2	.	.	NOUN
ecletica-1308	47	3	results	result	NOUN
ecletica-1308	47	4	and	and	CCONJ
ecletica-1308	47	5	discussion	discussion	NOUN
ecletica-1308	47	6	3.1	3.1	NUM
ecletica-1308	47	7	structural	structural	ADJ
ecletica-1308	47	8	analysis	analysis	NOUN
ecletica-1308	47	9	3.1.1	3.1.1	NUM
ecletica-1308	47	10	fourier	fourier	NOUN
ecletica-1308	47	11	transform	transform	VERB
ecletica-1308	47	12	infrared	infrared	ADJ
ecletica-1308	47	13	vibrational	vibrational	ADJ
ecletica-1308	47	14	analysis	analysis	NOUN
ecletica-1308	47	15	the	the	DET
ecletica-1308	47	16	vibrational	vibrational	ADJ
ecletica-1308	47	17	modes	mode	NOUN
ecletica-1308	47	18	associated	associate	VERB
ecletica-1308	47	19	with	with	ADP
ecletica-1308	47	20	relevant	relevant	ADJ
ecletica-1308	47	21	and	and	CCONJ
ecletica-1308	47	22	specific	specific	ADJ
ecletica-1308	47	23	molecular	molecular	ADJ
ecletica-1308	47	24	structures	structure	NOUN
ecletica-1308	47	25	of	of	ADP
ecletica-1308	47	26	the	the	DET
ecletica-1308	47	27	calculated	calculate	VERB
ecletica-1308	47	28	compound	compound	NOUN
ecletica-1308	47	29	in	in	ADP
ecletica-1308	47	30	question	question	NOUN
ecletica-1308	47	31	have	have	AUX
ecletica-1308	47	32	been	be	AUX
ecletica-1308	47	33	the	the	DET
ecletica-1308	47	34	main	main	ADJ
ecletica-1308	47	35	goal	goal	NOUN
ecletica-1308	47	36	of	of	ADP
ecletica-1308	47	37	the	the	DET
ecletica-1308	47	38	vibrational	vibrational	ADJ
ecletica-1308	47	39	analysis	analysis	NOUN
ecletica-1308	47	40	.	.	PUNCT
ecletica-1308	48	1	from	from	ADP
ecletica-1308	48	2	the	the	DET
ecletica-1308	48	3	vibrational	vibrational	ADJ
ecletica-1308	48	4	analysis	analysis	NOUN
ecletica-1308	48	5	carried	carry	VERB
ecletica-1308	48	6	out	out	ADP
ecletica-1308	48	7	,	,	PUNCT
ecletica-1308	48	8	the	the	DET
ecletica-1308	48	9	maximum	maximum	ADJ
ecletica-1308	48	10	number	number	NOUN
ecletica-1308	48	11	of	of	ADP
ecletica-1308	48	12	possibly	possibly	ADV
ecletica-1308	48	13	active	active	ADJ
ecletica-1308	48	14	noticeable	noticeable	ADJ
ecletica-1308	48	15	fundamentals	fundamental	NOUN
ecletica-1308	48	16	of	of	ADP
ecletica-1308	48	17	a	a	DET
ecletica-1308	48	18	nonlinear	nonlinear	ADJ
ecletica-1308	48	19	molecule	molecule	NOUN
ecletica-1308	48	20	that	that	PRON
ecletica-1308	48	21	contains	contain	VERB
ecletica-1308	48	22	n	n	DET
ecletica-1308	48	23	atoms	atom	NOUN
ecletica-1308	48	24	is	be	AUX
ecletica-1308	48	25	equal	equal	ADJ
ecletica-1308	48	26	to	to	ADP
ecletica-1308	48	27	(	(	PUNCT
ecletica-1308	48	28	3n-6	3n-6	NUM
ecletica-1308	48	29	)	)	PUNCT
ecletica-1308	48	30	usual	usual	ADJ
ecletica-1308	48	31	modes	mode	NOUN
ecletica-1308	48	32	of	of	ADP
ecletica-1308	48	33	vibration	vibration	NOUN
ecletica-1308	48	34	(	(	PUNCT
ecletica-1308	48	35	agwupuye	agwupuye	PROPN
ecletica-1308	48	36	et	et	PROPN
ecletica-1308	48	37	al	al	PROPN
ecletica-1308	48	38	.	.	PROPN
ecletica-1308	48	39	,	,	PUNCT
ecletica-1308	48	40	2021a	2021a	NUM
ecletica-1308	48	41	)	)	PUNCT
ecletica-1308	48	42	.	.	PUNCT
ecletica-1308	49	1	the	the	DET
ecletica-1308	49	2	studied	study	VERB
ecletica-1308	49	3	compound	compound	NOUN
ecletica-1308	49	4	has	have	VERB
ecletica-1308	49	5	36	36	NUM
ecletica-1308	49	6	atoms	atom	NOUN
ecletica-1308	49	7	and	and	CCONJ
ecletica-1308	49	8	102	102	NUM
ecletica-1308	49	9	modes	mode	NOUN
ecletica-1308	49	10	of	of	ADP
ecletica-1308	49	11	vibrations	vibration	NOUN
ecletica-1308	49	12	.	.	PUNCT
ecletica-1308	50	1	out	out	ADP
ecletica-1308	50	2	of	of	ADP
ecletica-1308	50	3	the	the	DET
ecletica-1308	50	4	102	102	NUM
ecletica-1308	50	5	modes	mode	NOUN
ecletica-1308	50	6	of	of	ADP
ecletica-1308	50	7	vibration	vibration	NOUN
ecletica-1308	50	8	,	,	PUNCT
ecletica-1308	50	9	35	35	NUM
ecletica-1308	50	10	are	be	AUX
ecletica-1308	50	11	stretching	stretch	VERB
ecletica-1308	50	12	modes	mode	NOUN
ecletica-1308	50	13	,	,	PUNCT
ecletica-1308	50	14	34	34	NUM
ecletica-1308	50	15	are	be	AUX
ecletica-1308	50	16	bending	bend	VERB
ecletica-1308	50	17	modes	mode	NOUN
ecletica-1308	50	18	,	,	PUNCT
ecletica-1308	50	19	and	and	CCONJ
ecletica-1308	50	20	33	33	NUM
ecletica-1308	50	21	are	be	AUX
ecletica-1308	50	22	torsional	torsional	ADJ
ecletica-1308	50	23	.	.	PUNCT
ecletica-1308	51	1	the	the	DET
ecletica-1308	51	2	dft	dft	PROPN
ecletica-1308	51	3	computed	compute	VERB
ecletica-1308	51	4	vibration	vibration	NOUN
ecletica-1308	51	5	wavenumber	wavenumber	NOUN
ecletica-1308	51	6	are	be	AUX
ecletica-1308	51	7	often	often	ADV
ecletica-1308	51	8	of	of	ADP
ecletica-1308	51	9	much	much	ADJ
ecletica-1308	51	10	magnitude	magnitude	NOUN
ecletica-1308	51	11	as	as	ADP
ecletica-1308	51	12	compared	compare	VERB
ecletica-1308	51	13	to	to	ADP
ecletica-1308	51	14	the	the	DET
ecletica-1308	51	15	experimentally	experimentally	ADV
ecletica-1308	51	16	determined	determine	VERB
ecletica-1308	51	17	wave	wave	NOUN
ecletica-1308	51	18	number	number	NOUN
ecletica-1308	51	19	owing	owe	VERB
ecletica-1308	51	20	to	to	ADP
ecletica-1308	51	21	the	the	DET
ecletica-1308	51	22	dft	dft	PROPN
ecletica-1308	51	23	basic	basic	ADJ
ecletica-1308	51	24	set	set	NOUN
ecletica-1308	51	25	deficiencies	deficiency	NOUN
ecletica-1308	51	26	and	and	CCONJ
ecletica-1308	51	27	the	the	DET
ecletica-1308	51	28	combination	combination	NOUN
ecletica-1308	51	29	of	of	ADP
ecletica-1308	51	30	electron	electron	NOUN
ecletica-1308	51	31	correlation	correlation	NOUN
ecletica-1308	51	32	effects	effect	NOUN
ecletica-1308	51	33	.	.	PUNCT
ecletica-1308	52	1	hence	hence	ADV
ecletica-1308	52	2	,	,	PUNCT
ecletica-1308	52	3	factors	factor	NOUN
ecletica-1308	52	4	called	call	VERB
ecletica-1308	52	5	scale	scale	NOUN
ecletica-1308	52	6	factors	factor	NOUN
ecletica-1308	52	7	are	be	AUX
ecletica-1308	52	8	used	use	VERB
ecletica-1308	52	9	to	to	PART
ecletica-1308	52	10	fit	fit	VERB
ecletica-1308	52	11	the	the	DET
ecletica-1308	52	12	dft	dft	PROPN
ecletica-1308	52	13	computed	compute	VERB
ecletica-1308	52	14	wave	wave	NOUN
ecletica-1308	52	15	numbers	number	NOUN
ecletica-1308	52	16	compared	compare	VERB
ecletica-1308	52	17	to	to	ADP
ecletica-1308	52	18	the	the	DET
ecletica-1308	52	19	observed	observe	VERB
ecletica-1308	52	20	ones	one	NOUN
ecletica-1308	52	21	for	for	ADP
ecletica-1308	52	22	accurate	accurate	ADJ
ecletica-1308	52	23	results	result	NOUN
ecletica-1308	52	24	fitting	fitting	ADJ
ecletica-1308	52	25	.	.	PUNCT
ecletica-1308	53	1	the	the	DET
ecletica-1308	53	2	scale	scale	NOUN
ecletica-1308	53	3	factor	factor	NOUN
ecletica-1308	53	4	used	use	VERB
ecletica-1308	53	5	is	be	AUX
ecletica-1308	53	6	less	less	ADJ
ecletica-1308	53	7	than	than	ADP
ecletica-1308	53	8	one	one	NUM
ecletica-1308	53	9	(	(	PUNCT
ecletica-1308	53	10	0.96	0.96	NUM
ecletica-1308	53	11	)	)	PUNCT
ecletica-1308	53	12	to	to	PART
ecletica-1308	53	13	reduce	reduce	VERB
ecletica-1308	53	14	the	the	DET
ecletica-1308	53	15	overall	overall	ADJ
ecletica-1308	53	16	deviation	deviation	NOUN
ecletica-1308	53	17	.	.	PUNCT
ecletica-1308	54	1	the	the	DET
ecletica-1308	54	2	fundamental	fundamental	ADJ
ecletica-1308	54	3	modes	mode	NOUN
ecletica-1308	54	4	in	in	ADP
ecletica-1308	54	5	terms	term	NOUN
ecletica-1308	54	6	of	of	ADP
ecletica-1308	54	7	vibrational	vibrational	ADJ
ecletica-1308	54	8	assignments	assignment	NOUN
ecletica-1308	54	9	associated	associate	VERB
ecletica-1308	54	10	with	with	ADP
ecletica-1308	54	11	theoretical	theoretical	ADJ
ecletica-1308	54	12	ir	ir	NOUN
ecletica-1308	54	13	and	and	CCONJ
ecletica-1308	54	14	potential	potential	ADJ
ecletica-1308	54	15	energy	energy	NOUN
ecletica-1308	54	16	distributions	distribution	NOUN
ecletica-1308	54	17	computed	compute	VERB
ecletica-1308	54	18	with	with	ADP
ecletica-1308	54	19	the	the	DET
ecletica-1308	54	20	dftb3lyp/6	dftb3lyp/6	PROPN
ecletica-1308	54	21	-	-	PUNCT
ecletica-1308	54	22	311++g(d	311++g(d	PROPN
ecletica-1308	54	23	,	,	PUNCT
ecletica-1308	54	24	p	p	NOUN
ecletica-1308	54	25	)	)	PUNCT
ecletica-1308	54	26	method	method	NOUN
ecletica-1308	54	27	along	along	ADP
ecletica-1308	54	28	with	with	ADP
ecletica-1308	54	29	investigational	investigational	ADJ
ecletica-1308	54	30	ft	ft	PROPN
ecletica-1308	54	31	-	-	PUNCT
ecletica-1308	54	32	ir	ir	PROPN
ecletica-1308	54	33	spectrum	spectrum	NOUN
ecletica-1308	54	34	presented	present	VERB
ecletica-1308	54	35	in	in	ADP
ecletica-1308	54	36	tab	tab	NOUN
ecletica-1308	54	37	.	.	PUNCT
ecletica-1308	55	1	s1	s1	NOUN
ecletica-1308	55	2	and	and	CCONJ
ecletica-1308	55	3	fig	fig	NOUN
ecletica-1308	55	4	.	.	PUNCT
ecletica-1308	56	1	s1	s1	NOUN
ecletica-1308	56	2	of	of	ADP
ecletica-1308	56	3	the	the	DET
ecletica-1308	56	4	supporting	support	VERB
ecletica-1308	56	5	information	information	NOUN
ecletica-1308	56	6	respectively	respectively	ADV
ecletica-1308	56	7	.	.	PUNCT
ecletica-1308	57	1	few	few	ADJ
ecletica-1308	57	2	bands	band	NOUN
ecletica-1308	57	3	with	with	ADP
ecletica-1308	57	4	weak	weak	ADJ
ecletica-1308	57	5	intensity	intensity	NOUN
ecletica-1308	57	6	were	be	AUX
ecletica-1308	57	7	not	not	PART
ecletica-1308	57	8	present	present	ADJ
ecletica-1308	57	9	in	in	ADP
ecletica-1308	57	10	the	the	DET
ecletica-1308	57	11	spectra	spectra	NOUN
ecletica-1308	57	12	which	which	PRON
ecletica-1308	57	13	can	can	AUX
ecletica-1308	57	14	be	be	AUX
ecletica-1308	57	15	confirmed	confirm	VERB
ecletica-1308	57	16	by	by	ADP
ecletica-1308	57	17	theoretically	theoretically	ADV
ecletica-1308	57	18	computed	compute	VERB
ecletica-1308	57	19	ft	ft	PROPN
ecletica-1308	57	20	-	-	PUNCT
ecletica-1308	57	21	ir	ir	NOUN
ecletica-1308	57	22	intensity	intensity	NOUN
ecletica-1308	57	23	values	value	NOUN
ecletica-1308	57	24	.	.	PUNCT
ecletica-1308	58	1	𝑪−𝑪𝒍	𝑪−𝑪𝒍	NOUN
ecletica-1308	58	2	vibrations	vibration	NOUN
ecletica-1308	58	3	:	:	PUNCT
ecletica-1308	58	4	the	the	DET
ecletica-1308	58	5	characteristic	characteristic	ADJ
ecletica-1308	58	6	r	r	NOUN
ecletica-1308	58	7	-	-	PUNCT
ecletica-1308	58	8	nh2	nh2	NOUN
ecletica-1308	58	9	vibrations	vibration	NOUN
ecletica-1308	58	10	for	for	ADP
ecletica-1308	58	11	primary	primary	ADJ
ecletica-1308	58	12	amines	amine	NOUN
ecletica-1308	58	13	have	have	AUX
ecletica-1308	58	14	been	be	AUX
ecletica-1308	58	15	assigned	assign	VERB
ecletica-1308	58	16	in	in	ADP
ecletica-1308	58	17	the	the	DET
ecletica-1308	58	18	region	region	NOUN
ecletica-1308	58	19	3500–3200	3500–3200	PROPN
ecletica-1308	58	20	cm–1	cm–1	PROPN
ecletica-1308	58	21	(	(	PUNCT
ecletica-1308	58	22	pretsch	pretsch	PROPN
ecletica-1308	58	23	et	et	PROPN
ecletica-1308	58	24	al	al	PROPN
ecletica-1308	58	25	.	.	PROPN
ecletica-1308	58	26	,	,	PUNCT
ecletica-1308	58	27	2013	2013	NUM
ecletica-1308	58	28	)	)	PUNCT
ecletica-1308	58	29	.	.	PUNCT
ecletica-1308	59	1	bend	bend	VERB
ecletica-1308	59	2	in	in	ADP
ecletica-1308	59	3	primary	primary	ADJ
ecletica-1308	59	4	amines	amine	NOUN
ecletica-1308	59	5	results	result	VERB
ecletica-1308	59	6	in	in	ADP
ecletica-1308	59	7	a	a	DET
ecletica-1308	59	8	broadband	broadband	NOUN
ecletica-1308	59	9	in	in	ADP
ecletica-1308	59	10	the	the	DET
ecletica-1308	59	11	range	range	NOUN
ecletica-1308	59	12	1640–1560	1640–1560	NUM
ecletica-1308	59	13	cm–1	cm–1	X
ecletica-1308	59	14	(	(	PUNCT
ecletica-1308	59	15	pretsch	pretsch	PROPN
ecletica-1308	59	16	et	et	PROPN
ecletica-1308	59	17	al	al	PROPN
ecletica-1308	59	18	.	.	PROPN
ecletica-1308	59	19	,	,	PUNCT
ecletica-1308	59	20	2013	2013	NUM
ecletica-1308	59	21	)	)	PUNCT
ecletica-1308	59	22	.	.	PUNCT
ecletica-1308	60	1	the	the	DET
ecletica-1308	60	2	present	present	ADJ
ecletica-1308	60	3	calculations	calculation	NOUN
ecletica-1308	60	4	place	place	VERB
ecletica-1308	60	5	the	the	DET
ecletica-1308	60	6	r	r	NOUN
ecletica-1308	60	7	-	-	PUNCT
ecletica-1308	60	8	nh2	nh2	NOUN
ecletica-1308	60	9	stretching	stretching	NOUN
ecletica-1308	60	10	modes	mode	NOUN
ecletica-1308	60	11	at	at	ADP
ecletica-1308	60	12	3451	3451	NUM
ecletica-1308	60	13	and	and	CCONJ
ecletica-1308	60	14	3358	3358	NUM
ecletica-1308	60	15	cm–1	cm–1	X
ecletica-1308	60	16	in	in	ADP
ecletica-1308	60	17	experimental	experimental	ADJ
ecletica-1308	60	18	ft	ft	PROPN
ecletica-1308	60	19	-	-	PUNCT
ecletica-1308	60	20	ir	ir	NOUN
ecletica-1308	60	21	.	.	PUNCT
ecletica-1308	61	1	the	the	DET
ecletica-1308	61	2	h	h	PROPN
ecletica-1308	61	3	–	–	PUNCT
ecletica-1308	61	4	n	n	CCONJ
ecletica-1308	61	5	–	–	PUNCT
ecletica-1308	61	6	h	h	NOUN
ecletica-1308	61	7	band	band	NOUN
ecletica-1308	61	8	was	be	AUX
ecletica-1308	61	9	also	also	ADV
ecletica-1308	61	10	observed	observe	VERB
ecletica-1308	61	11	experimentally	experimentally	ADV
ecletica-1308	61	12	to	to	PART
ecletica-1308	61	13	occur	occur	VERB
ecletica-1308	61	14	at	at	ADP
ecletica-1308	61	15	1640	1640	NUM
ecletica-1308	61	16	cm–1	cm–1	X
ecletica-1308	61	17	.	.	PUNCT
ecletica-1308	62	1	the	the	DET
ecletica-1308	62	2	bands	band	NOUN
ecletica-1308	62	3	at	at	ADP
ecletica-1308	62	4	3516	3516	NUM
ecletica-1308	62	5	and	and	CCONJ
ecletica-1308	62	6	3417	3417	NUM
ecletica-1308	62	7	cm–1	cm–1	X
ecletica-1308	62	8	for	for	ADP
ecletica-1308	62	9	rnh2	rnh2	NOUN
ecletica-1308	62	10	stretch	stretch	NOUN
ecletica-1308	62	11	and	and	CCONJ
ecletica-1308	62	12	1628	1628	NUM
ecletica-1308	62	13	cm–1	cm–1	X
ecletica-1308	62	14	for	for	ADP
ecletica-1308	62	15	n	n	CCONJ
ecletica-1308	62	16	-	-	PUNCT
ecletica-1308	62	17	h	h	NOUN
ecletica-1308	62	18	bond	bond	NOUN
ecletica-1308	62	19	b3lyp/631++g(d	b3lyp/631++g(d	PROPN
ecletica-1308	62	20	,	,	PUNCT
ecletica-1308	62	21	p	p	NOUN
ecletica-1308	62	22	)	)	PUNCT
ecletica-1308	62	23	set	set	NOUN
ecletica-1308	62	24	are	be	AUX
ecletica-1308	62	25	in	in	ADP
ecletica-1308	62	26	good	good	ADJ
ecletica-1308	62	27	agreement	agreement	NOUN
ecletica-1308	62	28	with	with	ADP
ecletica-1308	62	29	observed	observe	VERB
ecletica-1308	62	30	spectral	spectral	ADJ
ecletica-1308	62	31	data	datum	NOUN
ecletica-1308	62	32	.	.	PUNCT
ecletica-1308	63	1	these	these	PRON
ecletica-1308	63	2	are	be	AUX
ecletica-1308	63	3	intense	intense	ADJ
ecletica-1308	63	4	stretching	stretch	VERB
ecletica-1308	63	5	modes	mode	NOUN
ecletica-1308	63	6	and	and	CCONJ
ecletica-1308	63	7	identified	identify	VERB
ecletica-1308	63	8	from	from	ADP
ecletica-1308	63	9	the	the	DET
ecletica-1308	63	10	ped	ped	NOUN
ecletica-1308	63	11	in	in	ADP
ecletica-1308	63	12	tab	tab	NOUN
ecletica-1308	63	13	.	.	PUNCT
ecletica-1308	64	1	1	1	X
ecletica-1308	64	2	.	.	X
ecletica-1308	65	1	https://revista.iq.unesp.br/index.php/ecletica	https://revista.iq.unesp.br/index.php/ecletica	PROPN
ecletica-1308	65	2	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	PROPN
ecletica-1308	65	3	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p53-54	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p53-54	PROPN
ecletica-1308	65	4	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p53-54	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p53-54	NOUN
ecletica-1308	65	5	original	original	ADJ
ecletica-1308	65	6	article	article	NOUN
ecletica-1308	65	7	revista.iq.unesp.br	revista.iq.unesp.br	PROPN
ecletica-1308	65	8	42	42	NUM
ecletica-1308	65	9	eclética	eclética	PROPN
ecletica-1308	65	10	química	química	PROPN
ecletica-1308	65	11	journal	journal	PROPN
ecletica-1308	65	12	,	,	PUNCT
ecletica-1308	65	13	vol	vol	NOUN
ecletica-1308	65	14	.	.	PROPN
ecletica-1308	65	15	47	47	NUM
ecletica-1308	65	16	,	,	PUNCT
ecletica-1308	65	17	n.	n.	NOUN
ecletica-1308	65	18	3	3	NUM
ecletica-1308	65	19	,	,	PUNCT
ecletica-1308	65	20	2022	2022	NUM
ecletica-1308	65	21	,	,	PUNCT
ecletica-1308	65	22	39	39	NUM
ecletica-1308	65	23	-	-	SYM
ecletica-1308	65	24	52	52	NUM
ecletica-1308	65	25	issn	issn	NOUN
ecletica-1308	65	26	:	:	PUNCT
ecletica-1308	65	27	1678	1678	NUM
ecletica-1308	65	28	-	-	SYM
ecletica-1308	65	29	4618	4618	NUM
ecletica-1308	65	30	doi	doi	NOUN
ecletica-1308	65	31	:	:	PUNCT
ecletica-1308	65	32	10.26850/1678	10.26850/1678	NUM
ecletica-1308	65	33	-	-	SYM
ecletica-1308	65	34	4618eqj.v47.3.2022.p39	4618eqj.v47.3.2022.p39	NUM
ecletica-1308	65	35	-	-	PUNCT
ecletica-1308	65	36	52	52	NUM
ecletica-1308	65	37	table	table	NOUN
ecletica-1308	65	38	1	1	NUM
ecletica-1308	65	39	.	.	PUNCT
ecletica-1308	65	40	detailed	detailed	ADJ
ecletica-1308	65	41	assignments	assignment	NOUN
ecletica-1308	65	42	of	of	ADP
ecletica-1308	65	43	fundamental	fundamental	ADJ
ecletica-1308	65	44	experimental	experimental	ADJ
ecletica-1308	65	45	and	and	CCONJ
ecletica-1308	65	46	theoretical	theoretical	ADJ
ecletica-1308	65	47	vibrations	vibration	NOUN
ecletica-1308	65	48	of	of	ADP
ecletica-1308	65	49	aatco	aatco	NOUN
ecletica-1308	65	50	by	by	ADP
ecletica-1308	65	51	normal	normal	ADJ
ecletica-1308	65	52	mode	mode	NOUN
ecletica-1308	65	53	analysis	analysis	NOUN
ecletica-1308	65	54	.	.	PUNCT
ecletica-1308	66	1	theoretical	theoretical	ADJ
ecletica-1308	66	2	value	value	NOUN
ecletica-1308	66	3	mode	mode	NOUN
ecletica-1308	66	4	no	no	INTJ
ecletica-1308	66	5	.	.	PUNCT
ecletica-1308	67	1	experimental	experimental	ADJ
ecletica-1308	67	2	ir	ir	PROPN
ecletica-1308	67	3	(	(	PUNCT
ecletica-1308	67	4	cm–1	cm–1	PROPN
ecletica-1308	67	5	)	)	PUNCT
ecletica-1308	67	6	unscaled	unscaled	ADJ
ecletica-1308	67	7	frequency	frequency	NOUN
ecletica-1308	67	8	scaled	scale	VERB
ecletica-1308	67	9	frequency	frequency	NOUN
ecletica-1308	67	10	𝑰𝑰𝑹	𝑰𝑰𝑹	PROPN
ecletica-1308	67	11	𝒃	𝒃	NOUN
ecletica-1308	67	12	assignments	assignment	NOUN
ecletica-1308	67	13	with	with	ADP
ecletica-1308	67	14	𝑃𝐸𝐷𝑑(%	𝑃𝐸𝐷𝑑(%	NOUN
ecletica-1308	67	15	)	)	PUNCT
ecletica-1308	67	16	1	1	NUM
ecletica-1308	67	17	3239	3239	NUM
ecletica-1308	67	18	3235	3235	NUM
ecletica-1308	67	19	3106	3106	NUM
ecletica-1308	67	20	2.10	2.10	NUM
ecletica-1308	67	21	𝑣ch(98	𝑣ch(98	NOUN
ecletica-1308	67	22	)	)	PUNCT
ecletica-1308	67	23	2	2	NUM
ecletica-1308	67	24	800	800	NUM
ecletica-1308	67	25	869	869	NUM
ecletica-1308	67	26	801	801	NUM
ecletica-1308	67	27	100.22	100.22	NUM
ecletica-1308	67	28	𝑣	𝑣	DET
ecletica-1308	67	29	clc(42)+	clc(42)+	NOUN
ecletica-1308	67	30	𝑣	𝑣	DET
ecletica-1308	67	31	clc(49	clc(49	PROPN
ecletica-1308	67	32	)	)	PUNCT
ecletica-1308	67	33	6	6	NUM
ecletica-1308	67	34	3229	3229	NUM
ecletica-1308	67	35	3100	3100	NUM
ecletica-1308	67	36	4.10	4.10	NUM
ecletica-1308	67	37	𝑣ch(84	𝑣ch(84	NOUN
ecletica-1308	67	38	)	)	PUNCT
ecletica-1308	67	39	7	7	NUM
ecletica-1308	67	40	3220	3220	NUM
ecletica-1308	67	41	3091	3091	NUM
ecletica-1308	67	42	6.28	6.28	NUM
ecletica-1308	67	43	𝑣ch(95	𝑣ch(95	NOUN
ecletica-1308	67	44	)	)	PUNCT
ecletica-1308	67	45	8	8	NUM
ecletica-1308	67	46	3216	3216	NUM
ecletica-1308	67	47	3087	3087	NUM
ecletica-1308	67	48	27.29	27.29	NUM
ecletica-1308	67	49	𝑣ch(84	𝑣ch(84	NOUN
ecletica-1308	67	50	)	)	PUNCT
ecletica-1308	67	51	9	9	NUM
ecletica-1308	67	52	3206	3206	NUM
ecletica-1308	67	53	3078	3078	NUM
ecletica-1308	67	54	37.66	37.66	NUM
ecletica-1308	67	55	𝑣𝑎𝑠𝑦ch(88	𝑣𝑎𝑠𝑦ch(88	NOUN
ecletica-1308	67	56	)	)	PUNCT
ecletica-1308	67	57	10	10	NUM
ecletica-1308	67	58	3193	3193	NUM
ecletica-1308	67	59	3065	3065	NUM
ecletica-1308	67	60	14.70	14.70	NUM
ecletica-1308	67	61	𝑣ch(89	𝑣ch(89	NOUN
ecletica-1308	67	62	)	)	PUNCT
ecletica-1308	67	63	11	11	NUM
ecletica-1308	67	64	3183	3183	NUM
ecletica-1308	67	65	3056	3056	NUM
ecletica-1308	67	66	23.77	23.77	NUM
ecletica-1308	67	67	𝑣ch(88	𝑣ch(88	NOUN
ecletica-1308	67	68	)	)	PUNCT
ecletica-1308	67	69	12	12	NUM
ecletica-1308	67	70	3183	3183	NUM
ecletica-1308	67	71	3056	3056	NUM
ecletica-1308	67	72	5.87	5.87	NUM
ecletica-1308	67	73	𝑣ch(88	𝑣ch(88	NOUN
ecletica-1308	67	74	)	)	PUNCT
ecletica-1308	67	75	13	13	NUM
ecletica-1308	67	76	3180	3180	NUM
ecletica-1308	67	77	3053	3053	NUM
ecletica-1308	67	78	17.90	17.90	NUM
ecletica-1308	67	79	𝑣ch(97	𝑣ch(97	PROPN
ecletica-1308	67	80	)	)	PUNCT
ecletica-1308	67	81	14	14	NUM
ecletica-1308	67	82	2214	2214	NUM
ecletica-1308	67	83	2316	2316	NUM
ecletica-1308	67	84	2223	2223	NUM
ecletica-1308	67	85	124.98	124.98	NUM
ecletica-1308	67	86	𝑣𝑎𝑠𝑦(90)+𝑣cc(10	𝑣𝑎𝑠𝑦(90)+𝑣cc(10	NUM
ecletica-1308	67	87	)	)	PUNCT
ecletica-1308	67	88	18	18	NUM
ecletica-1308	67	89	1655	1655	NUM
ecletica-1308	67	90	1589	1589	NUM
ecletica-1308	67	91	2.85	2.85	NUM
ecletica-1308	67	92	𝑣cc(51)+𝛽hcc(20	𝑣cc(51)+𝛽hcc(20	NUM
ecletica-1308	67	93	)	)	PUNCT
ecletica-1308	67	94	19	19	NUM
ecletica-1308	67	95	1636	1636	NUM
ecletica-1308	67	96	1571	1571	NUM
ecletica-1308	67	97	1.61	1.61	NUM
ecletica-1308	67	98	𝑣cc(53)+𝛽hcc(13	𝑣cc(53)+𝛽hcc(13	NUM
ecletica-1308	67	99	)	)	PUNCT
ecletica-1308	67	100	20	20	NUM
ecletica-1308	67	101	1607	1607	NUM
ecletica-1308	67	102	1620	1620	NUM
ecletica-1308	67	103	1555	1555	NUM
ecletica-1308	67	104	16.61	16.61	NUM
ecletica-1308	67	105	𝑣cc(53)+𝛽hcc(10	𝑣cc(53)+𝛽hcc(10	NUM
ecletica-1308	67	106	)	)	PUNCT
ecletica-1308	67	107	21	21	NUM
ecletica-1308	67	108	1574	1574	NUM
ecletica-1308	67	109	1511	1511	NUM
ecletica-1308	67	110	35.87	35.87	NUM
ecletica-1308	67	111	𝑣cc(14)+𝑣𝑎𝑠𝑦	𝑣cc(14)+𝑣𝑎𝑠𝑦	NUM
ecletica-1308	67	112	cc(12)+𝛽′	cc(12)+𝛽′	NOUN
ecletica-1308	67	113	hcc(29	hcc(29	NOUN
ecletica-1308	67	114	)	)	PUNCT
ecletica-1308	67	115	22	22	NUM
ecletica-1308	67	116	1559	1559	NUM
ecletica-1308	67	117	1497	1497	NUM
ecletica-1308	67	118	283.54	283.54	NUM
ecletica-1308	67	119	𝑣𝑎𝑠𝑦cc(38)+𝛽′	𝑣𝑎𝑠𝑦cc(38)+𝛽′	NUM
ecletica-1308	67	120	hcc(29	hcc(29	NOUN
ecletica-1308	67	121	)	)	PUNCT
ecletica-1308	67	122	23	23	NUM
ecletica-1308	67	123	1533	1533	NUM
ecletica-1308	67	124	1472	1472	NUM
ecletica-1308	67	125	15.54	15.54	NUM
ecletica-1308	67	126	𝛽hcc(52)+𝛽ccc(11	𝛽hcc(52)+𝛽ccc(11	PROPN
ecletica-1308	67	127	)	)	PUNCT
ecletica-1308	67	128	31	31	NUM
ecletica-1308	67	129	1366	1366	NUM
ecletica-1308	67	130	1311	1311	NUM
ecletica-1308	67	131	1311	1311	NUM
ecletica-1308	67	132	𝑣𝑎𝑠𝑦(52)+𝛽hcc(18	𝑣𝑎𝑠𝑦(52)+𝛽hcc(18	NOUN
ecletica-1308	67	133	)	)	PUNCT
ecletica-1308	67	134	32	32	NUM
ecletica-1308	67	135	1349	1349	NUM
ecletica-1308	67	136	1295	1295	NUM
ecletica-1308	67	137	3.83	3.83	NUM
ecletica-1308	67	138	𝛽hcc(56	𝛽hcc(56	NOUN
ecletica-1308	67	139	)	)	PUNCT
ecletica-1308	67	140	33	33	NUM
ecletica-1308	67	141	1340	1340	NUM
ecletica-1308	67	142	1286	1286	NUM
ecletica-1308	67	143	6.88	6.88	NUM
ecletica-1308	67	144	𝑣cc(39)+𝛽hcc(25	𝑣cc(39)+𝛽hcc(25	NOUN
ecletica-1308	67	145	)	)	PUNCT
ecletica-1308	67	146	37	37	NUM
ecletica-1308	67	147	1226	1226	NUM
ecletica-1308	67	148	1177	1177	NUM
ecletica-1308	67	149	49.48	49.48	NUM
ecletica-1308	67	150	𝑣𝑎𝑠𝑦cc(20)+𝛽hcc(71	𝑣𝑎𝑠𝑦cc(20)+𝛽hcc(71	NOUN
ecletica-1308	67	151	)	)	PUNCT
ecletica-1308	67	152	38	38	NUM
ecletica-1308	67	153	1190	1190	NUM
ecletica-1308	67	154	1142	1142	NUM
ecletica-1308	67	155	0.79	0.79	NUM
ecletica-1308	67	156	𝛽hcc(79	𝛽hcc(79	NOUN
ecletica-1308	67	157	)	)	PUNCT
ecletica-1308	67	158	39	39	NUM
ecletica-1308	67	159	1186	1186	NUM
ecletica-1308	67	160	1139	1139	NUM
ecletica-1308	67	161	0.35	0.35	NUM
ecletica-1308	67	162	𝛽′	𝛽′	NUM
ecletica-1308	67	163	hcc(84	hcc(84	NOUN
ecletica-1308	67	164	)	)	PUNCT
ecletica-1308	67	165	45	45	NUM
ecletica-1308	67	166	1049	1049	NUM
ecletica-1308	67	167	1007	1007	NUM
ecletica-1308	67	168	3.47	3.47	NUM
ecletica-1308	67	169	𝑣cc(46)+𝛽hcc(24)+𝛽ccc(17	𝑣cc(46)+𝛽hcc(24)+𝛽ccc(17	NOUN
ecletica-1308	67	170	)	)	PUNCT
ecletica-1308	67	171	46	46	NUM
ecletica-1308	67	172	1032	1032	NUM
ecletica-1308	67	173	991	991	NUM
ecletica-1308	67	174	0.15	0.15	NUM
ecletica-1308	67	175	𝛽hcc(11)+𝛽ccc(70	𝛽hcc(11)+𝛽ccc(70	PROPN
ecletica-1308	67	176	)	)	PUNCT
ecletica-1308	67	177	47	47	NUM
ecletica-1308	67	178	1015	1015	NUM
ecletica-1308	67	179	974	974	NUM
ecletica-1308	67	180	0.13	0.13	NUM
ecletica-1308	67	181	𝑣cc(27)+𝛽ccc(57	𝑣cc(27)+𝛽ccc(57	NUM
ecletica-1308	67	182	)	)	PUNCT
ecletica-1308	67	183	49	49	NUM
ecletica-1308	67	184	979	979	NUM
ecletica-1308	67	185	940	940	NUM
ecletica-1308	67	186	0.06	0.06	NUM
ecletica-1308	67	187	𝜏hccc(81	𝜏hccc(81	PROPN
ecletica-1308	67	188	)	)	PUNCT
ecletica-1308	67	189	53	53	NUM
ecletica-1308	67	190	940	940	NUM
ecletica-1308	67	191	902	902	NUM
ecletica-1308	67	192	3.85	3.85	NUM
ecletica-1308	67	193	𝜏hccc(83	𝜏hccc(83	NOUN
ecletica-1308	67	194	)	)	PUNCT
ecletica-1308	67	195	64	64	NUM
ecletica-1308	67	196	703	703	NUM
ecletica-1308	67	197	675	675	NUM
ecletica-1308	67	198	25.25	25.25	NUM
ecletica-1308	67	199	𝜏hccc(27)+𝜏hccc(13)+𝜏rcccc(40	𝜏hccc(27)+𝜏hccc(13)+𝜏rcccc(40	NOUN
ecletica-1308	67	200	)	)	PUNCT
ecletica-1308	67	201	65	65	NUM
ecletica-1308	67	202	694	694	NUM
ecletica-1308	67	203	666	666	NUM
ecletica-1308	67	204	2.87	2.87	NUM
ecletica-1308	67	205	𝛿cccc(25)+𝜏rcccc(25)+𝜏rcccc(13)+𝛿ccc(15	𝛿cccc(25)+𝜏rcccc(25)+𝜏rcccc(13)+𝛿ccc(15	NOUN
ecletica-1308	67	206	)	)	PUNCT
ecletica-1308	67	207	66	66	NUM
ecletica-1308	67	208	690	690	NUM
ecletica-1308	67	209	654	654	NUM
ecletica-1308	67	210	628	628	NUM
ecletica-1308	67	211	1.41	1.41	NUM
ecletica-1308	67	212	𝛽ccc(63)+𝛽ccc(12	𝛽ccc(63)+𝛽ccc(12	NOUN
ecletica-1308	67	213	)	)	PUNCT
ecletica-1308	67	214	67	67	NUM
ecletica-1308	67	215	630	630	NUM
ecletica-1308	67	216	605	605	NUM
ecletica-1308	67	217	0.12	0.12	NUM
ecletica-1308	67	218	𝛽ccc(84	𝛽ccc(84	NOUN
ecletica-1308	67	219	)	)	PUNCT
ecletica-1308	67	220	73	73	NUM
ecletica-1308	67	221	534	534	NUM
ecletica-1308	67	222	513	513	NUM
ecletica-1308	67	223	21.23	21.23	NUM
ecletica-1308	67	224	𝛽ccc(28	𝛽ccc(28	NOUN
ecletica-1308	67	225	)	)	PUNCT
ecletica-1308	67	226	81	81	NUM
ecletica-1308	67	227	421	421	NUM
ecletica-1308	67	228	404	404	NUM
ecletica-1308	67	229	1.41	1.41	NUM
ecletica-1308	67	230	𝜏hccc(13)+𝜏rcccc(67	𝜏hccc(13)+𝜏rcccc(67	NOUN
ecletica-1308	67	231	)	)	PUNCT
ecletica-1308	67	232	82	82	NUM
ecletica-1308	67	233	419	419	NUM
ecletica-1308	67	234	402	402	NUM
ecletica-1308	67	235	6.33	6.33	NUM
ecletica-1308	67	236	𝜏rcccc(69	𝜏rcccc(69	NUM
ecletica-1308	67	237	)	)	PUNCT
ecletica-1308	67	238	89	89	NUM
ecletica-1308	67	239	274	274	NUM
ecletica-1308	67	240	263	263	NUM
ecletica-1308	67	241	7.34	7.34	NUM
ecletica-1308	67	242	𝑣cc(19)+𝛽ccc(16	𝑣cc(19)+𝛽ccc(16	NUM
ecletica-1308	67	243	)	)	PUNCT
ecletica-1308	67	244	96	96	NUM
ecletica-1308	67	245	115	115	NUM
ecletica-1308	67	246	110	110	NUM
ecletica-1308	67	247	0.83	0.83	NUM
ecletica-1308	67	248	𝛿cccc(18	𝛿cccc(18	NOUN
ecletica-1308	67	249	)	)	PUNCT
ecletica-1308	67	250	97	97	NUM
ecletica-1308	67	251	83	83	NUM
ecletica-1308	67	252	80	80	NUM
ecletica-1308	67	253	2.98	2.98	NUM
ecletica-1308	67	254	𝛽ccc(10)+𝛽ccs(10)+𝛽ccc(14)+𝜏cccc(10	𝛽ccc(10)+𝛽ccs(10)+𝛽ccc(14)+𝜏cccc(10	NOUN
ecletica-1308	67	255	)	)	PUNCT
ecletica-1308	67	256	98	98	NUM
ecletica-1308	67	257	64	64	NUM
ecletica-1308	67	258	61	61	NUM
ecletica-1308	67	259	4.58	4.58	NUM
ecletica-1308	67	260	𝜏rcccc(63	𝜏rcccc(63	NUM
ecletica-1308	67	261	)	)	PUNCT
ecletica-1308	67	262	99	99	NUM
ecletica-1308	67	263	61	61	NUM
ecletica-1308	67	264	59	59	NUM
ecletica-1308	67	265	3.30	3.30	NUM
ecletica-1308	67	266	𝜏rcccc(55)+𝛿cccc(65	𝜏rcccc(55)+𝛿cccc(65	NUM
ecletica-1308	67	267	)	)	PUNCT
ecletica-1308	67	268	v	v	NOUN
ecletica-1308	67	269	=	=	SYM
ecletica-1308	67	270	symmetrical	symmetrical	ADJ
ecletica-1308	67	271	stretching	stretching	NOUN
ecletica-1308	67	272	;	;	PUNCT
ecletica-1308	67	273	vasy	vasy	ADJ
ecletica-1308	67	274	=	=	PUNCT
ecletica-1308	67	275	asymmetrical	asymmetrical	ADJ
ecletica-1308	67	276	stretching	stretching	NOUN
ecletica-1308	67	277	;	;	PUNCT
ecletica-1308	67	278	β	β	X
ecletica-1308	67	279	=	=	PUNCT
ecletica-1308	67	280	in	in	ADP
ecletica-1308	67	281	plane	plane	NOUN
ecletica-1308	67	282	bending	bending	NOUN
ecletica-1308	67	283	;	;	PUNCT
ecletica-1308	68	1	δ	δ	PROPN
ecletica-1308	68	2	=	=	PUNCT
ecletica-1308	68	3	out	out	ADP
ecletica-1308	68	4	of	of	ADP
ecletica-1308	68	5	plane	plane	NOUN
ecletica-1308	68	6	bending	bending	NOUN
ecletica-1308	68	7	;	;	PUNCT
ecletica-1308	68	8	τ	τ	PROPN
ecletica-1308	68	9	=	=	NOUN
ecletica-1308	68	10	torsional	torsional	NOUN
ecletica-1308	68	11	;	;	PUNCT
ecletica-1308	68	12	τr	τr	CCONJ
ecletica-1308	68	13	=	=	SYM
ecletica-1308	68	14	torsional	torsional	ADJ
ecletica-1308	68	15	ring	ring	NOUN
ecletica-1308	68	16	.	.	PUNCT
ecletica-1308	69	1	source	source	NOUN
ecletica-1308	69	2	:	:	PUNCT
ecletica-1308	69	3	elaborated	elaborate	VERB
ecletica-1308	69	4	by	by	ADP
ecletica-1308	69	5	the	the	DET
ecletica-1308	69	6	authors	author	NOUN
ecletica-1308	69	7	using	use	VERB
ecletica-1308	69	8	data	datum	NOUN
ecletica-1308	69	9	obtained	obtain	VERB
ecletica-1308	69	10	from	from	ADP
ecletica-1308	69	11	a	a	DET
ecletica-1308	69	12	cary	cary	PROPN
ecletica-1308	69	13	630	630	NUM
ecletica-1308	69	14	ftir	ftir	X
ecletica-1308	69	15	–	–	PUNCT
ecletica-1308	69	16	agilent	agilent	PROPN
ecletica-1308	69	17	technology	technology	NOUN
ecletica-1308	69	18	spectrophotometer	spectrophotometer	NOUN
ecletica-1308	69	19	and	and	CCONJ
ecletica-1308	69	20	gaussian	gaussian	ADJ
ecletica-1308	69	21	09/	09/	PROPN
ecletica-1308	69	22	gaussview	gaussview	NOUN
ecletica-1308	69	23	6.0	6.0	NUM
ecletica-1308	69	24	software	software	NOUN
ecletica-1308	69	25	.	.	PUNCT
ecletica-1308	70	1	https://revista.iq.unesp.br/index.php/ecletica	https://revista.iq.unesp.br/index.php/ecletica	PROPN
ecletica-1308	70	2	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	NUM
ecletica-1308	70	3	original	original	ADJ
ecletica-1308	70	4	article	article	NOUN
ecletica-1308	70	5	revista.iq.unesp.br	revista.iq.unesp.br	PUNCT
ecletica-1308	70	6	43	43	NUM
ecletica-1308	70	7	eclética	eclética	PROPN
ecletica-1308	70	8	química	química	PROPN
ecletica-1308	70	9	journal	journal	PROPN
ecletica-1308	70	10	,	,	PUNCT
ecletica-1308	70	11	vol	vol	NOUN
ecletica-1308	70	12	.	.	PROPN
ecletica-1308	70	13	47	47	NUM
ecletica-1308	70	14	,	,	PUNCT
ecletica-1308	70	15	n.	n.	NOUN
ecletica-1308	70	16	2	2	NUM
ecletica-1308	70	17	,	,	PUNCT
ecletica-1308	70	18	2022	2022	NUM
ecletica-1308	70	19	,	,	PUNCT
ecletica-1308	70	20	39	39	NUM
ecletica-1308	70	21	-	-	SYM
ecletica-1308	70	22	52	52	NUM
ecletica-1308	70	23	issn	issn	NOUN
ecletica-1308	70	24	:	:	PUNCT
ecletica-1308	70	25	1678	1678	NUM
ecletica-1308	70	26	-	-	SYM
ecletica-1308	70	27	4618	4618	NUM
ecletica-1308	70	28	doi	doi	NOUN
ecletica-1308	70	29	:	:	PUNCT
ecletica-1308	70	30	10.26850/1678	10.26850/1678	NUM
ecletica-1308	70	31	-	-	SYM
ecletica-1308	70	32	4618eqj.v47.3.2022.p39	4618eqj.v47.3.2022.p39	NUM
ecletica-1308	70	33	-	-	PUNCT
ecletica-1308	70	34	52	52	NUM
ecletica-1308	70	35	=	=	NOUN
ecletica-1308	70	36	𝑪−𝑯	𝑪−𝑯	NOUN
ecletica-1308	70	37	vibrations	vibration	NOUN
ecletica-1308	70	38	:	:	PUNCT
ecletica-1308	70	39	the	the	DET
ecletica-1308	70	40	c	c	NOUN
ecletica-1308	70	41	–	–	PUNCT
ecletica-1308	70	42	h	h	NOUN
ecletica-1308	70	43	stretching	stretch	VERB
ecletica-1308	70	44	vibration	vibration	NOUN
ecletica-1308	70	45	modes	mode	NOUN
ecletica-1308	70	46	in	in	ADP
ecletica-1308	70	47	the	the	DET
ecletica-1308	70	48	aromatic	aromatic	ADJ
ecletica-1308	70	49	ring	ring	NOUN
ecletica-1308	70	50	was	be	AUX
ecletica-1308	70	51	observed	observe	VERB
ecletica-1308	70	52	at	at	ADP
ecletica-1308	70	53	range	range	NOUN
ecletica-1308	70	54	3300–3000	3300–3000	NUM
ecletica-1308	70	55	cm–1	cm–1	NOUN
ecletica-1308	70	56	region	region	NOUN
ecletica-1308	70	57	(	(	PUNCT
ecletica-1308	70	58	bassey	bassey	NOUN
ecletica-1308	70	59	et	et	PROPN
ecletica-1308	70	60	al	al	PROPN
ecletica-1308	70	61	.	.	PROPN
ecletica-1308	70	62	,	,	PUNCT
ecletica-1308	70	63	2022	2022	NUM
ecletica-1308	70	64	)	)	PUNCT
ecletica-1308	70	65	.	.	PUNCT
ecletica-1308	71	1	the	the	DET
ecletica-1308	71	2	title	title	NOUN
ecletica-1308	71	3	compound	compound	NOUN
ecletica-1308	71	4	observes	observe	VERB
ecletica-1308	71	5	=	=	NOUN
ecletica-1308	71	6	c	c	X
ecletica-1308	71	7	–	–	PUNCT
ecletica-1308	71	8	h	h	NOUN
ecletica-1308	71	9	stretching	stretch	VERB
ecletica-1308	71	10	vibrational	vibrational	ADJ
ecletica-1308	71	11	mode	mode	NOUN
ecletica-1308	71	12	at	at	ADP
ecletica-1308	71	13	3239	3239	NUM
ecletica-1308	71	14	cm–1	cm–1	X
ecletica-1308	71	15	for	for	ADP
ecletica-1308	71	16	experimental	experimental	ADJ
ecletica-1308	71	17	ft	ft	PROPN
ecletica-1308	71	18	-	-	PUNCT
ecletica-1308	71	19	ir	ir	NOUN
ecletica-1308	71	20	while	while	SCONJ
ecletica-1308	71	21	the	the	DET
ecletica-1308	71	22	computational	computational	ADJ
ecletica-1308	71	23	frequency	frequency	NOUN
ecletica-1308	71	24	of	of	ADP
ecletica-1308	71	25	the	the	DET
ecletica-1308	71	26	title	title	NOUN
ecletica-1308	71	27	compound	compound	NOUN
ecletica-1308	71	28	was	be	AUX
ecletica-1308	71	29	observed	observe	VERB
ecletica-1308	71	30	at	at	ADP
ecletica-1308	71	31	3106	3106	NUM
ecletica-1308	71	32	cm–1	cm–1	PROPN
ecletica-1308	71	33	.	.	PUNCT
ecletica-1308	72	1	these	these	PRON
ecletica-1308	72	2	are	be	AUX
ecletica-1308	72	3	intense	intense	ADJ
ecletica-1308	72	4	stretching	stretch	VERB
ecletica-1308	72	5	modes	mode	NOUN
ecletica-1308	72	6	and	and	CCONJ
ecletica-1308	72	7	identified	identify	VERB
ecletica-1308	72	8	from	from	ADP
ecletica-1308	72	9	the	the	DET
ecletica-1308	72	10	ped	ped	NOUN
ecletica-1308	73	1	.	.	PUNCT
ecletica-1308	73	2	𝑪−𝑪	𝑪−𝑪	NOUN
ecletica-1308	73	3	and	and	CCONJ
ecletica-1308	73	4	𝑪=𝑪	𝑪=𝑪	NOUN
ecletica-1308	73	5	vibrations	vibration	NOUN
ecletica-1308	73	6	:	:	PUNCT
ecletica-1308	73	7	the	the	DET
ecletica-1308	73	8	aromatic	aromatic	ADJ
ecletica-1308	73	9	𝐶=𝐶	𝐶=𝐶	NOUN
ecletica-1308	73	10	and	and	CCONJ
ecletica-1308	73	11	𝐶−𝐶	𝐶−𝐶	PROPN
ecletica-1308	73	12	stretching	stretch	VERB
ecletica-1308	73	13	vibrations	vibration	NOUN
ecletica-1308	73	14	(	(	PUNCT
ecletica-1308	73	15	aromatic	aromatic	ADJ
ecletica-1308	73	16	ring	ring	NOUN
ecletica-1308	73	17	stretching	stretch	VERB
ecletica-1308	73	18	vibrations	vibration	NOUN
ecletica-1308	73	19	)	)	PUNCT
ecletica-1308	73	20	arises	arise	VERB
ecletica-1308	73	21	in	in	ADP
ecletica-1308	73	22	the	the	DET
ecletica-1308	73	23	region	region	NOUN
ecletica-1308	73	24	1625–1400	1625–1400	NUM
ecletica-1308	73	25	cm–1	cm–1	PROPN
ecletica-1308	73	26	(	(	PUNCT
ecletica-1308	73	27	tadesse	tadesse	INTJ
ecletica-1308	73	28	,	,	PUNCT
ecletica-1308	73	29	2017	2017	NUM
ecletica-1308	73	30	)	)	PUNCT
ecletica-1308	73	31	.	.	PUNCT
ecletica-1308	74	1	in	in	ADP
ecletica-1308	74	2	the	the	DET
ecletica-1308	74	3	present	present	ADJ
ecletica-1308	74	4	study	study	NOUN
ecletica-1308	74	5	,	,	PUNCT
ecletica-1308	74	6	the	the	DET
ecletica-1308	74	7	observed	observed	ADJ
ecletica-1308	74	8	c	c	NOUN
ecletica-1308	74	9	=	=	SYM
ecletica-1308	74	10	c	c	NOUN
ecletica-1308	74	11	stretching	stretch	VERB
ecletica-1308	74	12	vibrational	vibrational	ADJ
ecletica-1308	74	13	modes	mode	NOUN
ecletica-1308	74	14	of	of	ADP
ecletica-1308	74	15	the	the	DET
ecletica-1308	74	16	title	title	NOUN
ecletica-1308	74	17	compound	compound	NOUN
ecletica-1308	74	18	are	be	AUX
ecletica-1308	74	19	1607	1607	NUM
ecletica-1308	74	20	and	and	CCONJ
ecletica-1308	74	21	1506	1506	NUM
ecletica-1308	74	22	cm–1	cm–1	X
ecletica-1308	74	23	in	in	ADP
ecletica-1308	74	24	experimental	experimental	ADJ
ecletica-1308	74	25	ftir	ftir	NOUN
ecletica-1308	74	26	and	and	CCONJ
ecletica-1308	74	27	also	also	ADV
ecletica-1308	74	28	c	c	X
ecletica-1308	74	29	–	–	PUNCT
ecletica-1308	74	30	c	c	NOUN
ecletica-1308	74	31	stretching	stretch	VERB
ecletica-1308	74	32	vibrational	vibrational	ADJ
ecletica-1308	74	33	modes	mode	NOUN
ecletica-1308	74	34	are	be	AUX
ecletica-1308	74	35	assigned	assign	VERB
ecletica-1308	74	36	at	at	ADP
ecletica-1308	74	37	1297	1297	NUM
ecletica-1308	74	38	and	and	CCONJ
ecletica-1308	74	39	1181	1181	NUM
ecletica-1308	74	40	cm–1	cm–1	X
ecletica-1308	74	41	respectively	respectively	ADV
ecletica-1308	74	42	in	in	ADP
ecletica-1308	74	43	experimental	experimental	ADJ
ecletica-1308	74	44	ftir	ftir	PROPN
ecletica-1308	74	45	.	.	PUNCT
ecletica-1308	75	1	the	the	DET
ecletica-1308	75	2	c	c	NOUN
ecletica-1308	75	3	–	–	PUNCT
ecletica-1308	75	4	c	c	NOUN
ecletica-1308	75	5	–	–	PUNCT
ecletica-1308	75	6	c	c	NOUN
ecletica-1308	75	7	the	the	DET
ecletica-1308	75	8	range	range	NOUN
ecletica-1308	75	9	999	999	NUM
ecletica-1308	75	10	–	–	PUNCT
ecletica-1308	75	11	665	665	NUM
ecletica-1308	75	12	cm–1	cm–1	NUM
ecletica-1308	75	13	was	be	AUX
ecletica-1308	75	14	reported	report	VERB
ecletica-1308	75	15	for	for	ADP
ecletica-1308	75	16	planar	planar	ADJ
ecletica-1308	75	17	vibration	vibration	NOUN
ecletica-1308	75	18	wave	wave	NOUN
ecletica-1308	75	19	number	number	NOUN
ecletica-1308	75	20	by	by	ADP
ecletica-1308	75	21	saminathan	saminathan	NOUN
ecletica-1308	75	22	et	et	PROPN
ecletica-1308	75	23	al	al	PROPN
ecletica-1308	75	24	.	.	PROPN
ecletica-1308	76	1	(	(	PUNCT
ecletica-1308	76	2	2021	2021	NUM
ecletica-1308	76	3	)	)	PUNCT
ecletica-1308	76	4	.	.	PUNCT
ecletica-1308	77	1	the	the	DET
ecletica-1308	77	2	experimental	experimental	ADJ
ecletica-1308	77	3	aromatic	aromatic	ADJ
ecletica-1308	77	4	ring	ring	NOUN
ecletica-1308	77	5	c	c	NOUN
ecletica-1308	77	6	–	–	PUNCT
ecletica-1308	77	7	c	c	NOUN
ecletica-1308	77	8	–	–	PUNCT
ecletica-1308	77	9	c	c	NOUN
ecletica-1308	77	10	bending	bend	VERB
ecletica-1308	77	11	vibrations	vibration	NOUN
ecletica-1308	77	12	of	of	ADP
ecletica-1308	77	13	the	the	DET
ecletica-1308	77	14	title	title	NOUN
ecletica-1308	77	15	compound	compound	NOUN
ecletica-1308	77	16	has	have	AUX
ecletica-1308	77	17	appeared	appear	VERB
ecletica-1308	77	18	at	at	ADP
ecletica-1308	77	19	731	731	NUM
ecletica-1308	77	20	and	and	CCONJ
ecletica-1308	77	21	690	690	NUM
ecletica-1308	77	22	cm–1	cm–1	X
ecletica-1308	77	23	in	in	ADP
ecletica-1308	77	24	experimental	experimental	ADJ
ecletica-1308	77	25	ft	ft	PROPN
ecletica-1308	77	26	-	-	PUNCT
ecletica-1308	77	27	ir	ir	NOUN
ecletica-1308	77	28	.	.	PUNCT
ecletica-1308	78	1	the	the	DET
ecletica-1308	78	2	computationally	computationally	ADV
ecletica-1308	78	3	calculated	calculate	VERB
ecletica-1308	78	4	ft	ft	NOUN
ecletica-1308	78	5	-	-	PUNCT
ecletica-1308	78	6	ir	ir	NOUN
ecletica-1308	78	7	for	for	ADP
ecletica-1308	78	8	c	c	NOUN
ecletica-1308	78	9	=	=	SYM
ecletica-1308	78	10	c	c	NOUN
ecletica-1308	78	11	stretching	stretching	NOUN
ecletica-1308	78	12	vibrations	vibration	NOUN
ecletica-1308	78	13	,	,	PUNCT
ecletica-1308	78	14	c	c	X
ecletica-1308	78	15	–	–	PUNCT
ecletica-1308	78	16	c	c	NOUN
ecletica-1308	78	17	stretching	stretching	NOUN
ecletica-1308	78	18	vibrations	vibration	NOUN
ecletica-1308	78	19	,	,	PUNCT
ecletica-1308	78	20	and	and	CCONJ
ecletica-1308	78	21	aromatic	aromatic	ADJ
ecletica-1308	78	22	ring	ring	NOUN
ecletica-1308	78	23	c	c	NOUN
ecletica-1308	78	24	–	–	PUNCT
ecletica-1308	78	25	c	c	NOUN
ecletica-1308	78	26	–	–	PUNCT
ecletica-1308	78	27	c	c	NOUN
ecletica-1308	78	28	bending	bend	VERB
ecletica-1308	78	29	vibrations	vibration	NOUN
ecletica-1308	78	30	are	be	AUX
ecletica-1308	78	31	1602	1602	NUM
ecletica-1308	78	32	and	and	CCONJ
ecletica-1308	78	33	1411	1411	NUM
ecletica-1308	78	34	,	,	PUNCT
ecletica-1308	78	35	1286	1286	NUM
ecletica-1308	78	36	and	and	CCONJ
ecletica-1308	78	37	1190	1190	NUM
ecletica-1308	78	38	,	,	PUNCT
ecletica-1308	78	39	763	763	NUM
ecletica-1308	78	40	and	and	CCONJ
ecletica-1308	78	41	688	688	NUM
ecletica-1308	78	42	cm–1	cm–1	NUM
ecletica-1308	78	43	respectively	respectively	ADV
ecletica-1308	78	44	.	.	PUNCT
ecletica-1308	79	1	3.1.2	3.1.2	NUM
ecletica-1308	79	2	electron	electron	NOUN
ecletica-1308	79	3	spray	spray	NOUN
ecletica-1308	79	4	ionization	ionization	NOUN
ecletica-1308	79	5	-	-	PUNCT
ecletica-1308	79	6	mass	mass	NOUN
ecletica-1308	79	7	spectrometry	spectrometry	NOUN
ecletica-1308	79	8	analysis	analysis	NOUN
ecletica-1308	79	9	the	the	DET
ecletica-1308	79	10	esi	esi	PROPN
ecletica-1308	79	11	-	-	PROPN
ecletica-1308	79	12	ms	ms	PROPN
ecletica-1308	79	13	is	be	AUX
ecletica-1308	79	14	a	a	DET
ecletica-1308	79	15	high	high	ADJ
ecletica-1308	79	16	-	-	PUNCT
ecletica-1308	79	17	speed	speed	NOUN
ecletica-1308	79	18	and	and	CCONJ
ecletica-1308	79	19	accurate	accurate	ADJ
ecletica-1308	79	20	spectroscopic	spectroscopic	NOUN
ecletica-1308	79	21	technique	technique	NOUN
ecletica-1308	79	22	used	use	VERB
ecletica-1308	79	23	in	in	ADP
ecletica-1308	79	24	the	the	DET
ecletica-1308	79	25	qualitative	qualitative	ADJ
ecletica-1308	79	26	and	and	CCONJ
ecletica-1308	79	27	quantitative	quantitative	ADJ
ecletica-1308	79	28	identification	identification	NOUN
ecletica-1308	79	29	of	of	ADP
ecletica-1308	79	30	small	small	ADJ
ecletica-1308	79	31	organic	organic	ADJ
ecletica-1308	79	32	molecules	molecule	NOUN
ecletica-1308	79	33	and	and	CCONJ
ecletica-1308	79	34	the	the	DET
ecletica-1308	79	35	determination	determination	NOUN
ecletica-1308	79	36	of	of	ADP
ecletica-1308	79	37	their	their	PRON
ecletica-1308	79	38	component	component	NOUN
ecletica-1308	79	39	molecular	molecular	ADJ
ecletica-1308	79	40	weights	weight	NOUN
ecletica-1308	79	41	.	.	PUNCT
ecletica-1308	80	1	the	the	DET
ecletica-1308	80	2	esi	esi	PROPN
ecletica-1308	80	3	-	-	ADJ
ecletica-1308	80	4	mass	mass	ADJ
ecletica-1308	80	5	spectrum	spectrum	NOUN
ecletica-1308	80	6	of	of	ADP
ecletica-1308	80	7	ddt	ddt	PROPN
ecletica-1308	80	8	is	be	AUX
ecletica-1308	80	9	presented	present	VERB
ecletica-1308	80	10	in	in	ADP
ecletica-1308	80	11	fig	fig	NOUN
ecletica-1308	80	12	.	.	PUNCT
ecletica-1308	81	1	s1	s1	NOUN
ecletica-1308	81	2	of	of	ADP
ecletica-1308	81	3	the	the	DET
ecletica-1308	81	4	supporting	support	VERB
ecletica-1308	81	5	information	information	NOUN
ecletica-1308	81	6	,	,	PUNCT
ecletica-1308	81	7	the	the	DET
ecletica-1308	81	8	peaks	peak	NOUN
ecletica-1308	81	9	with	with	ADP
ecletica-1308	81	10	higher	high	ADJ
ecletica-1308	81	11	intensity	intensity	NOUN
ecletica-1308	81	12	at	at	ADP
ecletica-1308	81	13	m	m	PROPN
ecletica-1308	81	14	/	/	SYM
ecletica-1308	81	15	z	z	PROPN
ecletica-1308	81	16	are	be	AUX
ecletica-1308	81	17	42.0	42.0	NUM
ecletica-1308	81	18	,	,	PUNCT
ecletica-1308	81	19	125.0	125.0	NUM
ecletica-1308	81	20	,	,	PUNCT
ecletica-1308	81	21	81.0	81.0	NUM
ecletica-1308	81	22	,	,	PUNCT
ecletica-1308	81	23	152.0	152.0	NUM
ecletica-1308	81	24	and	and	CCONJ
ecletica-1308	81	25	170.0	170.0	NUM
ecletica-1308	81	26	and	and	CCONJ
ecletica-1308	81	27	they	they	PRON
ecletica-1308	81	28	correspond	correspond	VERB
ecletica-1308	81	29	to	to	ADP
ecletica-1308	81	30	the	the	DET
ecletica-1308	81	31	species	specie	NOUN
ecletica-1308	81	32	c2h4n	c2h4n	NOUN
ecletica-1308	81	33	,	,	PUNCT
ecletica-1308	81	34	c5h5n2s	c5h5n2s	PROPN
ecletica-1308	81	35	,	,	PUNCT
ecletica-1308	81	36	c4hs	c4hs	PROPN
ecletica-1308	81	37	,	,	PUNCT
ecletica-1308	81	38	c7h8n2s	c7h8n2s	PROPN
ecletica-1308	81	39	and	and	CCONJ
ecletica-1308	81	40	c11h10n2	c11h10n2	NOUN
ecletica-1308	81	41	.	.	PUNCT
ecletica-1308	82	1	the	the	DET
ecletica-1308	82	2	peaks	peak	NOUN
ecletica-1308	82	3	with	with	ADP
ecletica-1308	82	4	low	low	ADJ
ecletica-1308	82	5	intensity	intensity	NOUN
ecletica-1308	82	6	at	at	ADP
ecletica-1308	82	7	m	m	PROPN
ecletica-1308	82	8	/	/	SYM
ecletica-1308	82	9	z	z	PROPN
ecletica-1308	82	10	are	be	AUX
ecletica-1308	82	11	53.0	53.0	NUM
ecletica-1308	82	12	,	,	PUNCT
ecletica-1308	82	13	68.0	68.0	NUM
ecletica-1308	82	14	,	,	PUNCT
ecletica-1308	82	15	97.0	97.0	NUM
ecletica-1308	82	16	,	,	PUNCT
ecletica-1308	82	17	108.0	108.0	NUM
ecletica-1308	82	18	and	and	CCONJ
ecletica-1308	82	19	137.0	137.0	NUM
ecletica-1308	82	20	.	.	PUNCT
ecletica-1308	83	1	their	their	PRON
ecletica-1308	83	2	corresponding	correspond	VERB
ecletica-1308	83	3	species	specie	NOUN
ecletica-1308	83	4	are	be	AUX
ecletica-1308	83	5	[	[	X
ecletica-1308	83	6	c2s]+	c2s]+	PROPN
ecletica-1308	83	7	,	,	PUNCT
ecletica-1308	83	8	c5h8	c5h8	PROPN
ecletica-1308	83	9	,	,	PUNCT
ecletica-1308	83	10	c5h5s	c5h5s	NUM
ecletica-1308	83	11	,	,	PUNCT
ecletica-1308	83	12	n2c4s	n2c4s	PUNCT
ecletica-1308	83	13	and	and	CCONJ
ecletica-1308	83	14	c6h5n2s	c6h5n2s	PROPN
ecletica-1308	83	15	.	.	PUNCT
ecletica-1308	83	16	3.2	3.2	NUM
ecletica-1308	83	17	frontier	frontier	NOUN
ecletica-1308	83	18	molecular	molecular	ADJ
ecletica-1308	83	19	orbital	orbital	ADJ
ecletica-1308	83	20	(	(	PUNCT
ecletica-1308	83	21	fmo	fmo	NOUN
ecletica-1308	83	22	)	)	PUNCT
ecletica-1308	83	23	the	the	PRON
ecletica-1308	83	24	can	can	AUX
ecletica-1308	83	25	be	be	AUX
ecletica-1308	83	26	linked	link	VERB
ecletica-1308	83	27	on	on	ADP
ecletica-1308	83	28	two	two	NUM
ecletica-1308	83	29	important	important	ADJ
ecletica-1308	83	30	parameters	parameter	NOUN
ecletica-1308	83	31	in	in	ADP
ecletica-1308	83	32	quantum	quantum	ADJ
ecletica-1308	83	33	chemistry	chemistry	NOUN
ecletica-1308	83	34	—	—	PUNCT
ecletica-1308	83	35	homo	homo	NOUN
ecletica-1308	83	36	and	and	CCONJ
ecletica-1308	83	37	lumo	lumo	NOUN
ecletica-1308	83	38	.	.	PUNCT
ecletica-1308	84	1	these	these	DET
ecletica-1308	84	2	parameters	parameter	NOUN
ecletica-1308	84	3	are	be	AUX
ecletica-1308	84	4	very	very	ADV
ecletica-1308	84	5	important	important	ADJ
ecletica-1308	84	6	in	in	ADP
ecletica-1308	84	7	the	the	DET
ecletica-1308	84	8	analysis	analysis	NOUN
ecletica-1308	84	9	of	of	ADP
ecletica-1308	84	10	the	the	DET
ecletica-1308	84	11	reactivity	reactivity	NOUN
ecletica-1308	84	12	and	and	CCONJ
ecletica-1308	84	13	the	the	DET
ecletica-1308	84	14	kinetic	kinetic	ADJ
ecletica-1308	84	15	stability	stability	NOUN
ecletica-1308	84	16	of	of	ADP
ecletica-1308	84	17	a	a	DET
ecletica-1308	84	18	molecule	molecule	NOUN
ecletica-1308	84	19	(	(	PUNCT
ecletica-1308	84	20	agwupuye	agwupuye	PROPN
ecletica-1308	84	21	et	et	PROPN
ecletica-1308	84	22	al	al	PROPN
ecletica-1308	84	23	.	.	PROPN
ecletica-1308	84	24	,	,	PUNCT
ecletica-1308	84	25	2021b	2021b	NUM
ecletica-1308	84	26	)	)	PUNCT
ecletica-1308	84	27	.	.	PUNCT
ecletica-1308	85	1	within	within	ADP
ecletica-1308	85	2	the	the	DET
ecletica-1308	85	3	molecule	molecule	NOUN
ecletica-1308	85	4	,	,	PUNCT
ecletica-1308	85	5	the	the	DET
ecletica-1308	85	6	electron	electron	NOUN
ecletica-1308	85	7	donating	donating	NOUN
ecletica-1308	85	8	capability	capability	NOUN
ecletica-1308	85	9	can	can	AUX
ecletica-1308	85	10	be	be	AUX
ecletica-1308	85	11	seeing	see	VERB
ecletica-1308	85	12	in	in	ADP
ecletica-1308	85	13	the	the	DET
ecletica-1308	85	14	homo	homo	NOUN
ecletica-1308	85	15	,	,	PUNCT
ecletica-1308	85	16	while	while	SCONJ
ecletica-1308	85	17	the	the	DET
ecletica-1308	85	18	ability	ability	NOUN
ecletica-1308	85	19	of	of	ADP
ecletica-1308	85	20	an	an	DET
ecletica-1308	85	21	atom	atom	NOUN
ecletica-1308	85	22	or	or	CCONJ
ecletica-1308	85	23	molecule	molecule	NOUN
ecletica-1308	85	24	to	to	PART
ecletica-1308	85	25	accept	accept	VERB
ecletica-1308	85	26	electrons	electron	NOUN
ecletica-1308	85	27	is	be	AUX
ecletica-1308	85	28	indicated	indicate	VERB
ecletica-1308	85	29	by	by	ADP
ecletica-1308	85	30	the	the	DET
ecletica-1308	85	31	lumo	lumo	NOUN
ecletica-1308	85	32	.	.	PUNCT
ecletica-1308	86	1	the	the	DET
ecletica-1308	86	2	difference	difference	NOUN
ecletica-1308	86	3	between	between	ADP
ecletica-1308	86	4	these	these	DET
ecletica-1308	86	5	two	two	NUM
ecletica-1308	86	6	parameters	parameter	NOUN
ecletica-1308	86	7	,	,	PUNCT
ecletica-1308	86	8	which	which	PRON
ecletica-1308	86	9	are	be	AUX
ecletica-1308	86	10	homo	homo	NOUN
ecletica-1308	86	11	and	and	CCONJ
ecletica-1308	86	12	lumo	lumo	NOUN
ecletica-1308	86	13	energies	energy	NOUN
ecletica-1308	86	14	(	(	PUNCT
ecletica-1308	86	15	ehomo	ehomo	ADJ
ecletica-1308	86	16	–	–	PUNCT
ecletica-1308	86	17	elumo	elumo	ADJ
ecletica-1308	86	18	)	)	PUNCT
ecletica-1308	86	19	match	match	NOUN
ecletica-1308	86	20	to	to	ADP
ecletica-1308	86	21	the	the	DET
ecletica-1308	86	22	energy	energy	NOUN
ecletica-1308	86	23	gap	gap	NOUN
ecletica-1308	86	24	of	of	ADP
ecletica-1308	86	25	the	the	DET
ecletica-1308	86	26	molecule	molecule	NOUN
ecletica-1308	86	27	.	.	PUNCT
ecletica-1308	87	1	the	the	DET
ecletica-1308	87	2	bond	bond	NOUN
ecletica-1308	87	3	gap	gap	NOUN
ecletica-1308	87	4	depicts	depict	VERB
ecletica-1308	87	5	information	information	NOUN
ecletica-1308	87	6	which	which	PRON
ecletica-1308	87	7	indicate	indicate	VERB
ecletica-1308	87	8	the	the	DET
ecletica-1308	87	9	structure	structure	NOUN
ecletica-1308	87	10	’s	’s	PART
ecletica-1308	87	11	stability	stability	NOUN
ecletica-1308	87	12	and	and	CCONJ
ecletica-1308	87	13	intramolecular	intramolecular	ADJ
ecletica-1308	87	14	interaction	interaction	NOUN
ecletica-1308	87	15	as	as	ADP
ecletica-1308	87	16	a	a	DET
ecletica-1308	87	17	result	result	NOUN
ecletica-1308	87	18	of	of	ADP
ecletica-1308	87	19	charge	charge	NOUN
ecletica-1308	87	20	transfer	transfer	NOUN
ecletica-1308	87	21	from	from	ADP
ecletica-1308	87	22	the	the	DET
ecletica-1308	87	23	donor	donor	NOUN
ecletica-1308	87	24	and	and	CCONJ
ecletica-1308	87	25	acceptor	acceptor	NOUN
ecletica-1308	87	26	atom	atom	NOUN
ecletica-1308	87	27	(	(	PUNCT
ecletica-1308	87	28	khalid	khalid	PROPN
ecletica-1308	87	29	et	et	PROPN
ecletica-1308	87	30	al	al	PROPN
ecletica-1308	87	31	.	.	PROPN
ecletica-1308	87	32	,	,	PUNCT
ecletica-1308	87	33	2020	2020	NUM
ecletica-1308	87	34	)	)	PUNCT
ecletica-1308	87	35	.	.	PUNCT
ecletica-1308	88	1	using	use	VERB
ecletica-1308	88	2	gauss	gauss	ADJ
ecletica-1308	88	3	view	view	NOUN
ecletica-1308	88	4	6.0.16	6.0.16	NUM
ecletica-1308	88	5	software	software	NOUN
ecletica-1308	88	6	,	,	PUNCT
ecletica-1308	88	7	the	the	DET
ecletica-1308	88	8	values	value	NOUN
ecletica-1308	88	9	of	of	ADP
ecletica-1308	88	10	the	the	DET
ecletica-1308	88	11	ehomo	ehomo	NOUN
ecletica-1308	88	12	,	,	PUNCT
ecletica-1308	88	13	elumo	elumo	ADJ
ecletica-1308	88	14	and	and	CCONJ
ecletica-1308	88	15	energy	energy	NOUN
ecletica-1308	88	16	gap	gap	NOUN
ecletica-1308	88	17	were	be	AUX
ecletica-1308	88	18	obtained	obtain	VERB
ecletica-1308	88	19	maximizing	maximize	VERB
ecletica-1308	88	20	the	the	DET
ecletica-1308	88	21	used	use	VERB
ecletica-1308	88	22	with	with	ADP
ecletica-1308	88	23	the	the	DET
ecletica-1308	88	24	output	output	NOUN
ecletica-1308	88	25	log	log	NOUN
ecletica-1308	88	26	file	file	NOUN
ecletica-1308	88	27	gotten	get	VERB
ecletica-1308	88	28	from	from	ADP
ecletica-1308	88	29	the	the	DET
ecletica-1308	88	30	free	free	ADJ
ecletica-1308	88	31	optimized	optimize	VERB
ecletica-1308	88	32	structure	structure	NOUN
ecletica-1308	88	33	.	.	PUNCT
ecletica-1308	89	1	the	the	DET
ecletica-1308	89	2	computed	computed	ADJ
ecletica-1308	89	3	fmo	fmo	NOUN
ecletica-1308	89	4	and	and	CCONJ
ecletica-1308	89	5	global	global	ADJ
ecletica-1308	89	6	reactivity	reactivity	NOUN
ecletica-1308	89	7	descriptors	descriptor	NOUN
ecletica-1308	89	8	are	be	AUX
ecletica-1308	89	9	reported	report	VERB
ecletica-1308	89	10	in	in	ADP
ecletica-1308	89	11	tab	tab	NOUN
ecletica-1308	89	12	.	.	PUNCT
ecletica-1308	90	1	2	2	X
ecletica-1308	90	2	.	.	X
ecletica-1308	90	3	using	use	VERB
ecletica-1308	90	4	the	the	DET
ecletica-1308	90	5	multiwfn	multiwfn	PROPN
ecletica-1308	90	6	analyzer	analyzer	NOUN
ecletica-1308	90	7	for	for	ADP
ecletica-1308	90	8	calculating	calculate	VERB
ecletica-1308	90	9	the	the	DET
ecletica-1308	90	10	homo	homo	ADJ
ecletica-1308	90	11	-	-	PUNCT
ecletica-1308	90	12	lumo	lumo	NOUN
ecletica-1308	90	13	orbital	orbital	ADJ
ecletica-1308	90	14	compositions	composition	NOUN
ecletica-1308	90	15	,	,	PUNCT
ecletica-1308	90	16	the	the	DET
ecletica-1308	90	17	results	result	NOUN
ecletica-1308	90	18	revealed	reveal	VERB
ecletica-1308	90	19	that	that	SCONJ
ecletica-1308	90	20	the	the	DET
ecletica-1308	90	21	homo	homo	NOUN
ecletica-1308	90	22	orbitals	orbital	NOUN
ecletica-1308	90	23	are	be	AUX
ecletica-1308	90	24	majorly	majorly	ADV
ecletica-1308	90	25	distributed	distribute	VERB
ecletica-1308	90	26	within	within	ADP
ecletica-1308	90	27	c4	c4	NOUN
ecletica-1308	90	28	,	,	PUNCT
ecletica-1308	90	29	c11	c11	NOUN
ecletica-1308	90	30	,	,	PUNCT
ecletica-1308	90	31	c14	c14	NOUN
ecletica-1308	90	32	,	,	PUNCT
ecletica-1308	90	33	and	and	CCONJ
ecletica-1308	90	34	c21	c21	NOUN
ecletica-1308	90	35	ring	ring	NOUN
ecletica-1308	90	36	atoms	atom	NOUN
ecletica-1308	90	37	with	with	ADP
ecletica-1308	90	38	compositions	composition	NOUN
ecletica-1308	90	39	of	of	ADP
ecletica-1308	90	40	13.10	13.10	NUM
ecletica-1308	90	41	,	,	PUNCT
ecletica-1308	90	42	10.84	10.84	NUM
ecletica-1308	90	43	,	,	PUNCT
ecletica-1308	90	44	12.75	12.75	NUM
ecletica-1308	90	45	,	,	PUNCT
ecletica-1308	90	46	and	and	CCONJ
ecletica-1308	90	47	11.43	11.43	NUM
ecletica-1308	90	48	%	%	NOUN
ecletica-1308	90	49	respectively	respectively	ADV
ecletica-1308	90	50	.	.	PUNCT
ecletica-1308	91	1	however	however	ADV
ecletica-1308	91	2	,	,	PUNCT
ecletica-1308	91	3	the	the	DET
ecletica-1308	91	4	lumo	lumo	ADJ
ecletica-1308	91	5	molecular	molecular	ADJ
ecletica-1308	91	6	orbital	orbital	ADJ
ecletica-1308	91	7	compositions	composition	NOUN
ecletica-1308	91	8	are	be	AUX
ecletica-1308	91	9	primarily	primarily	ADV
ecletica-1308	91	10	situated	situate	VERB
ecletica-1308	91	11	on	on	ADP
ecletica-1308	91	12	c1	c1	PROPN
ecletica-1308	91	13	,	,	PUNCT
ecletica-1308	91	14	cl25	cl25	PROPN
ecletica-1308	91	15	,	,	PUNCT
ecletica-1308	91	16	cl24	cl24	PROPN
ecletica-1308	91	17	,	,	PUNCT
ecletica-1308	91	18	and	and	CCONJ
ecletica-1308	91	19	cl26	cl26	VERB
ecletica-1308	91	20	atoms	atom	NOUN
ecletica-1308	91	21	respectively	respectively	ADV
ecletica-1308	91	22	.	.	PUNCT
ecletica-1308	92	1	the	the	DET
ecletica-1308	92	2	homo	homo	NOUN
ecletica-1308	92	3	-	-	PUNCT
ecletica-1308	92	4	lumo	lumo	NOUN
ecletica-1308	92	5	molecular	molecular	ADJ
ecletica-1308	92	6	orbital	orbital	ADJ
ecletica-1308	92	7	distributions	distribution	NOUN
ecletica-1308	92	8	are	be	AUX
ecletica-1308	92	9	reported	report	VERB
ecletica-1308	92	10	in	in	ADP
ecletica-1308	92	11	fig	fig	NOUN
ecletica-1308	92	12	.	.	PUNCT
ecletica-1308	93	1	1	1	X
ecletica-1308	93	2	.	.	X
ecletica-1308	93	3	table	table	NOUN
ecletica-1308	93	4	2	2	NUM
ecletica-1308	93	5	.	.	PUNCT
ecletica-1308	93	6	homo	homo	NOUN
ecletica-1308	93	7	-	-	PUNCT
ecletica-1308	93	8	lumo	lumo	NOUN
ecletica-1308	93	9	energy	energy	NOUN
ecletica-1308	93	10	.	.	PUNCT
ecletica-1308	94	1	s	s	X
ecletica-1308	94	2	/	/	SYM
ecletica-1308	94	3	no	no	PRON
ecletica-1308	94	4	b3lyp/6	b3lyp/6	NOUN
ecletica-1308	94	5	-	-	X
ecletica-1308	94	6	31+g(d	31+g(d	NUM
ecletica-1308	94	7	)	)	PUNCT
ecletica-1308	94	8	values	value	NOUN
ecletica-1308	94	9	1	1	NUM
ecletica-1308	94	10	etotal	etotal	ADJ
ecletica-1308	94	11	–	–	PUNCT
ecletica-1308	94	12	2839.87	2839.87	NUM
ecletica-1308	94	13	a.u	a.u	PROPN
ecletica-1308	94	14	.	.	NOUN
ecletica-1308	94	15	2	2	NUM
ecletica-1308	94	16	dipole	dipole	NOUN
ecletica-1308	94	17	moment	moment	NOUN
ecletica-1308	94	18	1.04	1.04	NUM
ecletica-1308	94	19	debye	debye	ADJ
ecletica-1308	94	20	3	3	NUM
ecletica-1308	94	21	ehomo	ehomo	NOUN
ecletica-1308	94	22	–	–	PUNCT
ecletica-1308	94	23	6.71	6.71	NUM
ecletica-1308	94	24	ev	ev	PART
ecletica-1308	94	25	4	4	NUM
ecletica-1308	94	26	elumo	elumo	ADJ
ecletica-1308	94	27	–	–	PUNCT
ecletica-1308	94	28	1.48	1.48	NUM
ecletica-1308	94	29	ev	ev	PART
ecletica-1308	94	30	5	5	NUM
ecletica-1308	94	31	egap	egap	NOUN
ecletica-1308	94	32	5.23	5.23	NUM
ecletica-1308	94	33	ev	ev	PROPN
ecletica-1308	94	34	6	6	NUM
ecletica-1308	94	35	ehomo−1	ehomo−1	PROPN
ecletica-1308	94	36	–	–	PUNCT
ecletica-1308	94	37	7.12	7.12	NUM
ecletica-1308	94	38	ev	ev	ADP
ecletica-1308	94	39	7	7	NUM
ecletica-1308	94	40	elumo+1	elumo+1	PROPN
ecletica-1308	94	41	–	–	PUNCT
ecletica-1308	94	42	0.89	0.89	NUM
ecletica-1308	94	43	ev	ev	PART
ecletica-1308	94	44	8	8	NUM
ecletica-1308	94	45	e(homo−1	e(homo−1	NUM
ecletica-1308	94	46	)	)	PUNCT
ecletica-1308	94	47	−	−	ADP
ecletica-1308	95	1	e(lumo+1	e(lumo+1	NOUN
ecletica-1308	95	2	)	)	PUNCT
ecletica-1308	95	3	6.23	6.23	NUM
ecletica-1308	95	4	ev	ev	ADP
ecletica-1308	95	5	9	9	NUM
ecletica-1308	95	6	μ	μ	PROPN
ecletica-1308	95	7	4.09	4.09	NUM
ecletica-1308	95	8	10	10	NUM
ecletica-1308	95	9	η	η	PROPN
ecletica-1308	95	10	2.62	2.62	NUM
ecletica-1308	95	11	11	11	NUM
ecletica-1308	95	12	ω	ω	NUM
ecletica-1308	95	13	3.20	3.20	NUM
ecletica-1308	95	14	12	12	NUM
ecletica-1308	95	15	s	s	NOUN
ecletica-1308	95	16	0.19	0.19	NUM
ecletica-1308	95	17	13	13	NUM
ecletica-1308	95	18	𝜒	𝜒	NOUN
ecletica-1308	95	19	–	–	PUNCT
ecletica-1308	95	20	4.09	4.09	NUM
ecletica-1308	95	21	source	source	NOUN
ecletica-1308	95	22	:	:	PUNCT
ecletica-1308	95	23	elaborated	elaborate	VERB
ecletica-1308	95	24	by	by	ADP
ecletica-1308	95	25	the	the	DET
ecletica-1308	95	26	authors	author	NOUN
ecletica-1308	95	27	,	,	PUNCT
ecletica-1308	95	28	calculated	calculate	VERB
ecletica-1308	95	29	using	use	VERB
ecletica-1308	95	30	b3lp/631g(d	b3lp/631g(d	NOUN
ecletica-1308	95	31	)	)	PUNCT
ecletica-1308	95	32	in	in	ADP
ecletica-1308	95	33	gaussian	gaussian	ADJ
ecletica-1308	95	34	09	09	NUM
ecletica-1308	95	35	software	software	NOUN
ecletica-1308	95	36	.	.	PUNCT
ecletica-1308	96	1	3.3	3.3	NUM
ecletica-1308	96	2	natural	natural	ADJ
ecletica-1308	96	3	bond	bond	NOUN
ecletica-1308	96	4	orbital	orbital	ADJ
ecletica-1308	96	5	analysis	analysis	NOUN
ecletica-1308	96	6	the	the	DET
ecletica-1308	96	7	nbo	nbo	PROPN
ecletica-1308	96	8	provides	provide	VERB
ecletica-1308	96	9	a	a	DET
ecletica-1308	96	10	profitable	profitable	ADJ
ecletica-1308	96	11	technique	technique	NOUN
ecletica-1308	96	12	in	in	ADP
ecletica-1308	96	13	understanding	understand	VERB
ecletica-1308	96	14	the	the	DET
ecletica-1308	96	15	computational	computational	ADJ
ecletica-1308	96	16	solutions	solution	NOUN
ecletica-1308	96	17	of	of	ADP
ecletica-1308	96	18	the	the	DET
ecletica-1308	96	19	schrödinger	schrödinger	ADJ
ecletica-1308	96	20	equation	equation	NOUN
ecletica-1308	96	21	,	,	PUNCT
ecletica-1308	96	22	it	it	PRON
ecletica-1308	96	23	also	also	ADV
ecletica-1308	96	24	provided	provide	VERB
ecletica-1308	96	25	the	the	DET
ecletica-1308	96	26	convenient	convenient	ADJ
ecletica-1308	96	27	basis	basis	NOUN
ecletica-1308	96	28	for	for	ADP
ecletica-1308	96	29	studying	study	VERB
ecletica-1308	96	30	the	the	DET
ecletica-1308	96	31	charge	charge	NOUN
ecletica-1308	96	32	transfer	transfer	NOUN
ecletica-1308	96	33	or	or	CCONJ
ecletica-1308	96	34	conjugate	conjugate	ADJ
ecletica-1308	96	35	interaction	interaction	NOUN
ecletica-1308	96	36	in	in	ADP
ecletica-1308	96	37	the	the	DET
ecletica-1308	96	38	molecules	molecule	NOUN
ecletica-1308	96	39	especially	especially	ADV
ecletica-1308	96	40	the	the	DET
ecletica-1308	96	41	nature	nature	NOUN
ecletica-1308	96	42	of	of	ADP
ecletica-1308	96	43	hydrogen	hydrogen	NOUN
ecletica-1308	96	44	bonding	bonding	NOUN
ecletica-1308	96	45	and	and	CCONJ
ecletica-1308	96	46	also	also	ADV
ecletica-1308	96	47	interaction	interaction	NOUN
ecletica-1308	96	48	among	among	ADP
ecletica-1308	96	49	bonds	bond	NOUN
ecletica-1308	96	50	(	(	PUNCT
ecletica-1308	96	51	agwupuye	agwupuye	PROPN
ecletica-1308	96	52	et	et	PROPN
ecletica-1308	96	53	al	al	PROPN
ecletica-1308	96	54	.	.	PROPN
ecletica-1308	96	55	,	,	PUNCT
ecletica-1308	96	56	2021b	2021b	NUM
ecletica-1308	96	57	)	)	PUNCT
ecletica-1308	96	58	.	.	PUNCT
ecletica-1308	97	1	this	this	DET
ecletica-1308	97	2	parameter	parameter	NOUN
ecletica-1308	97	3	is	be	AUX
ecletica-1308	97	4	very	very	ADV
ecletica-1308	97	5	significant	significant	ADJ
ecletica-1308	97	6	in	in	ADP
ecletica-1308	97	7	studying	study	VERB
ecletica-1308	97	8	the	the	DET
ecletica-1308	97	9	interactions	interaction	NOUN
ecletica-1308	97	10	of	of	ADP
ecletica-1308	97	11	donor	donor	NOUN
ecletica-1308	97	12	and	and	CCONJ
ecletica-1308	97	13	acceptor	acceptor	NOUN
ecletica-1308	97	14	orbitals	orbital	NOUN
ecletica-1308	97	15	of	of	ADP
ecletica-1308	97	16	molecules	molecule	NOUN
ecletica-1308	97	17	that	that	PRON
ecletica-1308	97	18	enables	enable	VERB
ecletica-1308	97	19	the	the	DET
ecletica-1308	97	20	understanding	understanding	NOUN
ecletica-1308	97	21	of	of	ADP
ecletica-1308	97	22	intraand	intraand	NOUN
ecletica-1308	97	23	intermolecular	intermolecular	ADJ
ecletica-1308	97	24	bonding	bonding	NOUN
ecletica-1308	97	25	and	and	CCONJ
ecletica-1308	97	26	https://revista.iq.unesp.br/index.php/ecletica	https://revista.iq.unesp.br/index.php/ecletica	PROPN
ecletica-1308	97	27	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	PROPN
ecletica-1308	97	28	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p53-54	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p53-54	PROPN
ecletica-1308	97	29	original	original	ADJ
ecletica-1308	97	30	article	article	NOUN
ecletica-1308	97	31	revista.iq.unesp.br	revista.iq.unesp.br	X
ecletica-1308	97	32	44	44	NUM
ecletica-1308	97	33	eclética	eclética	PROPN
ecletica-1308	97	34	química	química	PROPN
ecletica-1308	97	35	journal	journal	PROPN
ecletica-1308	97	36	,	,	PUNCT
ecletica-1308	97	37	vol	vol	NOUN
ecletica-1308	97	38	.	.	PROPN
ecletica-1308	98	1	47	47	NUM
ecletica-1308	98	2	,	,	PUNCT
ecletica-1308	98	3	n.	n.	NOUN
ecletica-1308	98	4	3	3	NUM
ecletica-1308	98	5	,	,	PUNCT
ecletica-1308	98	6	2022	2022	NUM
ecletica-1308	98	7	,	,	PUNCT
ecletica-1308	98	8	39	39	NUM
ecletica-1308	98	9	-	-	SYM
ecletica-1308	98	10	52	52	NUM
ecletica-1308	98	11	issn	issn	NOUN
ecletica-1308	98	12	:	:	PUNCT
ecletica-1308	98	13	1678	1678	NUM
ecletica-1308	98	14	-	-	SYM
ecletica-1308	98	15	4618	4618	NUM
ecletica-1308	98	16	doi	doi	NOUN
ecletica-1308	98	17	:	:	PUNCT
ecletica-1308	98	18	10.26850/1678	10.26850/1678	NUM
ecletica-1308	98	19	-	-	SYM
ecletica-1308	98	20	4618eqj.v47.3.2022.p39	4618eqj.v47.3.2022.p39	NUM
ecletica-1308	98	21	-	-	PUNCT
ecletica-1308	98	22	52	52	NUM
ecletica-1308	98	23	interactions	interaction	NOUN
ecletica-1308	98	24	.	.	PUNCT
ecletica-1308	99	1	donor	donor	NOUN
ecletica-1308	99	2	occupied	occupy	VERB
ecletica-1308	99	3	orbitals	orbital	NOUN
ecletica-1308	99	4	can	can	AUX
ecletica-1308	99	5	interact	interact	VERB
ecletica-1308	99	6	strongly	strongly	ADV
ecletica-1308	99	7	(	(	PUNCT
ecletica-1308	99	8	suresh	suresh	PROPN
ecletica-1308	99	9	et	et	PROPN
ecletica-1308	99	10	al	al	PROPN
ecletica-1308	99	11	.	.	PROPN
ecletica-1308	99	12	,	,	PUNCT
ecletica-1308	99	13	2014	2014	NUM
ecletica-1308	99	14	)	)	PUNCT
ecletica-1308	99	15	.	.	PUNCT
ecletica-1308	100	1	second	second	ADJ
ecletica-1308	100	2	-	-	PUNCT
ecletica-1308	100	3	order	order	NOUN
ecletica-1308	100	4	perturbation	perturbation	NOUN
ecletica-1308	100	5	fock	fock	ADJ
ecletica-1308	100	6	matrix	matrix	NOUN
ecletica-1308	100	7	was	be	AUX
ecletica-1308	100	8	carried	carry	VERB
ecletica-1308	100	9	out	out	ADP
ecletica-1308	100	10	to	to	PART
ecletica-1308	100	11	study	study	VERB
ecletica-1308	100	12	the	the	DET
ecletica-1308	100	13	lewis	lewis	PROPN
ecletica-1308	100	14	valence	valence	NOUN
ecletica-1308	100	15	orbital	orbital	NOUN
ecletica-1308	100	16	(	(	PUNCT
ecletica-1308	100	17	donor	donor	NOUN
ecletica-1308	100	18	)	)	PUNCT
ecletica-1308	100	19	i	i	PROPN
ecletica-1308	100	20	,	,	PUNCT
ecletica-1308	100	21	non	non	ADJ
ecletica-1308	100	22	-	-	ADJ
ecletica-1308	100	23	lewis	lewis	ADJ
ecletica-1308	100	24	valence	valence	NOUN
ecletica-1308	100	25	orbital	orbital	NOUN
ecletica-1308	100	26	(	(	PUNCT
ecletica-1308	100	27	acceptor	acceptor	NOUN
ecletica-1308	100	28	)	)	PUNCT
ecletica-1308	100	29	j	j	PROPN
ecletica-1308	100	30	,	,	PUNCT
ecletica-1308	100	31	interactions	interaction	NOUN
ecletica-1308	100	32	in	in	ADP
ecletica-1308	100	33	the	the	DET
ecletica-1308	100	34	nbo	nbo	PROPN
ecletica-1308	100	35	basis	basis	NOUN
ecletica-1308	100	36	.	.	PUNCT
ecletica-1308	101	1	the	the	DET
ecletica-1308	101	2	stabilization	stabilization	NOUN
ecletica-1308	101	3	energy	energy	NOUN
ecletica-1308	101	4	associated	associate	VERB
ecletica-1308	101	5	with	with	ADP
ecletica-1308	101	6	the	the	DET
ecletica-1308	101	7	electron	electron	NOUN
ecletica-1308	101	8	delocalization	delocalization	NOUN
ecletica-1308	101	9	between	between	ADP
ecletica-1308	101	10	lewis	lewis	PROPN
ecletica-1308	101	11	(	(	PUNCT
ecletica-1308	101	12	filled	fill	VERB
ecletica-1308	101	13	)	)	PUNCT
ecletica-1308	101	14	and	and	CCONJ
ecletica-1308	101	15	non	non	PROPN
ecletica-1308	101	16	-	-	PROPN
ecletica-1308	101	17	lewis	lewis	PROPN
ecletica-1308	101	18	(	(	PUNCT
ecletica-1308	101	19	unfilled	unfilled	ADJ
ecletica-1308	101	20	)	)	PUNCT
ecletica-1308	101	21	is	be	AUX
ecletica-1308	101	22	estimated	estimate	VERB
ecletica-1308	101	23	in	in	ADP
ecletica-1308	101	24	eq	eq	NOUN
ecletica-1308	101	25	.	.	PROPN
ecletica-1308	101	26	1	1	NUM
ecletica-1308	101	27	(	(	PUNCT
ecletica-1308	101	28	armaković	armaković	NOUN
ecletica-1308	101	29	et	et	PROPN
ecletica-1308	101	30	al	al	PROPN
ecletica-1308	101	31	.	.	PROPN
ecletica-1308	101	32	,	,	PUNCT
ecletica-1308	101	33	2012	2012	NUM
ecletica-1308	101	34	;	;	PUNCT
ecletica-1308	101	35	enudi	enudi	PROPN
ecletica-1308	101	36	et	et	PROPN
ecletica-1308	101	37	al	al	PROPN
ecletica-1308	101	38	.	.	PROPN
ecletica-1308	101	39	,	,	PUNCT
ecletica-1308	101	40	2021	2021	NUM
ecletica-1308	101	41	)	)	PUNCT
ecletica-1308	101	42	.	.	PUNCT
ecletica-1308	101	43	𝐸(2	𝐸(2	X
ecletica-1308	101	44	)	)	PUNCT
ecletica-1308	102	1	=	=	PUNCT
ecletica-1308	102	2	∆𝐸𝑖,𝑗	∆𝐸𝑖,𝑗	NOUN
ecletica-1308	102	3	=	=	PUNCT
ecletica-1308	102	4	𝑞𝑖	𝑞𝑖	ADJ
ecletica-1308	102	5	𝐹2(𝑖,𝑗	𝐹2(𝑖,𝑗	ADJ
ecletica-1308	102	6	)	)	PUNCT
ecletica-1308	102	7	𝜀𝑖−𝜀𝑗	𝜀𝑖−𝜀𝑗	NOUN
ecletica-1308	102	8	(	(	PUNCT
ecletica-1308	102	9	1	1	NUM
ecletica-1308	102	10	)	)	PUNCT
ecletica-1308	102	11	from	from	ADP
ecletica-1308	102	12	the	the	DET
ecletica-1308	102	13	equation	equation	NOUN
ecletica-1308	102	14	above	above	ADV
ecletica-1308	102	15	,	,	PUNCT
ecletica-1308	102	16	the	the	DET
ecletica-1308	102	17	donor	donor	NOUN
ecletica-1308	102	18	orbital	orbital	ADJ
ecletica-1308	102	19	occupancy	occupancy	NOUN
ecletica-1308	102	20	was	be	AUX
ecletica-1308	102	21	represented	represent	VERB
ecletica-1308	102	22	by	by	ADP
ecletica-1308	102	23	qi	qi	PRON
ecletica-1308	102	24	the	the	DET
ecletica-1308	102	25	donor	donor	NOUN
ecletica-1308	102	26	orbital	orbital	ADJ
ecletica-1308	102	27	occupancy	occupancy	NOUN
ecletica-1308	102	28	,	,	PUNCT
ecletica-1308	102	29	휀𝑖	휀𝑖	NOUN
ecletica-1308	102	30	and	and	CCONJ
ecletica-1308	102	31	휀𝑗	휀𝑗	PROPN
ecletica-1308	102	32	represent	represent	VERB
ecletica-1308	102	33	the	the	DET
ecletica-1308	102	34	diagonal	diagonal	ADJ
ecletica-1308	102	35	elements	element	NOUN
ecletica-1308	102	36	,	,	PUNCT
ecletica-1308	102	37	and	and	CCONJ
ecletica-1308	102	38	the	the	DET
ecletica-1308	102	39	fock	fock	ADJ
ecletica-1308	102	40	matrix	matrix	NOUN
ecletica-1308	102	41	elements	element	NOUN
ecletica-1308	102	42	were	be	AUX
ecletica-1308	102	43	represented	represent	VERB
ecletica-1308	102	44	by	by	ADP
ecletica-1308	102	45	f(i	f(i	PROPN
ecletica-1308	102	46	,	,	PUNCT
ecletica-1308	102	47	j	j	PROPN
ecletica-1308	102	48	)	)	PUNCT
ecletica-1308	102	49	.	.	PUNCT
ecletica-1308	103	1	the	the	DET
ecletica-1308	103	2	larger	large	ADJ
ecletica-1308	103	3	perturbation	perturbation	NOUN
ecletica-1308	103	4	energy	energy	NOUN
ecletica-1308	103	5	value	value	NOUN
ecletica-1308	103	6	also	also	ADV
ecletica-1308	103	7	called	call	VERB
ecletica-1308	103	8	the	the	DET
ecletica-1308	103	9	stabilization	stabilization	NOUN
ecletica-1308	103	10	energy	energy	NOUN
ecletica-1308	103	11	value	value	NOUN
ecletica-1308	103	12	e(2	e(2	NOUN
ecletica-1308	103	13	)	)	PUNCT
ecletica-1308	103	14	depicts	depict	VERB
ecletica-1308	103	15	a	a	DET
ecletica-1308	103	16	stronger	strong	ADJ
ecletica-1308	103	17	interaction	interaction	NOUN
ecletica-1308	103	18	between	between	ADP
ecletica-1308	103	19	electron	electron	NOUN
ecletica-1308	103	20	donors	donor	NOUN
ecletica-1308	103	21	and	and	CCONJ
ecletica-1308	103	22	electron	electron	NOUN
ecletica-1308	103	23	acceptors	acceptor	NOUN
ecletica-1308	103	24	,	,	PUNCT
ecletica-1308	103	25	i.e.	i.e.	X
ecletica-1308	103	26	,	,	PUNCT
ecletica-1308	103	27	the	the	DET
ecletica-1308	103	28	greater	great	ADJ
ecletica-1308	103	29	extent	extent	NOUN
ecletica-1308	103	30	of	of	ADP
ecletica-1308	103	31	conjugation	conjugation	NOUN
ecletica-1308	103	32	of	of	ADP
ecletica-1308	103	33	the	the	DET
ecletica-1308	103	34	whole	whole	ADJ
ecletica-1308	103	35	system	system	NOUN
ecletica-1308	103	36	and	and	CCONJ
ecletica-1308	103	37	the	the	DET
ecletica-1308	103	38	more	more	ADV
ecletica-1308	103	39	donating	donating	NOUN
ecletica-1308	103	40	tendency	tendency	NOUN
ecletica-1308	103	41	from	from	ADP
ecletica-1308	103	42	the	the	DET
ecletica-1308	103	43	electron	electron	NOUN
ecletica-1308	103	44	donors	donor	NOUN
ecletica-1308	103	45	to	to	PART
ecletica-1308	103	46	electron	electron	VERB
ecletica-1308	103	47	acceptor	acceptor	NOUN
ecletica-1308	103	48	was	be	AUX
ecletica-1308	103	49	vividly	vividly	ADV
ecletica-1308	103	50	understood	understand	VERB
ecletica-1308	103	51	by	by	ADP
ecletica-1308	103	52	this	this	DET
ecletica-1308	103	53	analysis	analysis	NOUN
ecletica-1308	103	54	.	.	PUNCT
ecletica-1308	104	1	nbo	nbo	NOUN
ecletica-1308	104	2	analysis	analysis	NOUN
ecletica-1308	104	3	of	of	ADP
ecletica-1308	104	4	the	the	DET
ecletica-1308	104	5	studied	study	VERB
ecletica-1308	104	6	structure	structure	NOUN
ecletica-1308	104	7	has	have	AUX
ecletica-1308	104	8	been	be	AUX
ecletica-1308	104	9	performed	perform	VERB
ecletica-1308	104	10	by	by	ADP
ecletica-1308	104	11	using	use	VERB
ecletica-1308	104	12	the	the	DET
ecletica-1308	104	13	dft	dft	PROPN
ecletica-1308	104	14	/	/	SYM
ecletica-1308	104	15	b3lyp/6311+g(d	b3lyp/6311+g(d	PROPN
ecletica-1308	104	16	)	)	PUNCT
ecletica-1308	104	17	level	level	NOUN
ecletica-1308	104	18	of	of	ADP
ecletica-1308	104	19	theory	theory	NOUN
ecletica-1308	104	20	(	(	PUNCT
ecletica-1308	104	21	agwupuye	agwupuye	PROPN
ecletica-1308	104	22	et	et	PROPN
ecletica-1308	104	23	al	al	PROPN
ecletica-1308	104	24	.	.	PROPN
ecletica-1308	104	25	,	,	PUNCT
ecletica-1308	104	26	2021c	2021c	NUM
ecletica-1308	104	27	)	)	PUNCT
ecletica-1308	104	28	to	to	PART
ecletica-1308	104	29	understand	understand	VERB
ecletica-1308	104	30	clearly	clearly	ADV
ecletica-1308	104	31	the	the	DET
ecletica-1308	104	32	charge	charge	NOUN
ecletica-1308	104	33	transfer	transfer	NOUN
ecletica-1308	104	34	or	or	CCONJ
ecletica-1308	104	35	conjugative	conjugative	NOUN
ecletica-1308	104	36	interaction	interaction	NOUN
ecletica-1308	104	37	,	,	PUNCT
ecletica-1308	104	38	delocalization	delocalization	NOUN
ecletica-1308	104	39	of	of	ADP
ecletica-1308	104	40	electron	electron	NOUN
ecletica-1308	104	41	density	density	NOUN
ecletica-1308	104	42	in	in	ADP
ecletica-1308	104	43	the	the	DET
ecletica-1308	104	44	molecule	molecule	NOUN
ecletica-1308	104	45	and	and	CCONJ
ecletica-1308	104	46	energy	energy	NOUN
ecletica-1308	104	47	of	of	ADP
ecletica-1308	104	48	interaction	interaction	NOUN
ecletica-1308	104	49	as	as	SCONJ
ecletica-1308	104	50	reported	report	VERB
ecletica-1308	104	51	in	in	ADP
ecletica-1308	104	52	tab	tab	NOUN
ecletica-1308	104	53	.	.	PUNCT
ecletica-1308	105	1	3	3	X
ecletica-1308	105	2	.	.	X
ecletica-1308	105	3	from	from	ADP
ecletica-1308	105	4	the	the	DET
ecletica-1308	105	5	results	result	NOUN
ecletica-1308	105	6	,	,	PUNCT
ecletica-1308	105	7	the	the	DET
ecletica-1308	105	8	highest	high	ADJ
ecletica-1308	105	9	intramolecular	intramolecular	ADJ
ecletica-1308	105	10	interacting	interact	VERB
ecletica-1308	105	11	perturbation	perturbation	NOUN
ecletica-1308	105	12	energy	energy	NOUN
ecletica-1308	105	13	is	be	AUX
ecletica-1308	105	14	1122	1122	NUM
ecletica-1308	105	15	kj	kj	NOUN
ecletica-1308	105	16	mol–1	mol–1	NOUN
ecletica-1308	105	17	occurring	occur	VERB
ecletica-1308	105	18	between	between	ADP
ecletica-1308	105	19	π*c19	π*c19	PROPN
ecletica-1308	105	20	–	–	PUNCT
ecletica-1308	105	21	c21	c21	NOUN
ecletica-1308	105	22	donor	donor	NOUN
ecletica-1308	105	23	orbital	orbital	NOUN
ecletica-1308	105	24	and	and	CCONJ
ecletica-1308	105	25	π*c14	π*c14	NUM
ecletica-1308	105	26	–	–	PUNCT
ecletica-1308	105	27	c16	c16	PROPN
ecletica-1308	105	28	acceptor	acceptor	NOUN
ecletica-1308	105	29	orbital	orbital	NOUN
ecletica-1308	105	30	while	while	SCONJ
ecletica-1308	105	31	the	the	DET
ecletica-1308	105	32	least	least	ADJ
ecletica-1308	105	33	intramolecular	intramolecular	ADJ
ecletica-1308	105	34	interaction	interaction	NOUN
ecletica-1308	105	35	is	be	AUX
ecletica-1308	105	36	observed	observe	VERB
ecletica-1308	105	37	to	to	PART
ecletica-1308	105	38	occur	occur	VERB
ecletica-1308	105	39	in	in	ADP
ecletica-1308	105	40	the	the	DET
ecletica-1308	105	41	lone	lone	ADJ
ecletica-1308	105	42	pair	pair	NOUN
ecletica-1308	105	43	of	of	ADP
ecletica-1308	105	44	πpc26	πpc26	PROPN
ecletica-1308	105	45	and	and	CCONJ
ecletica-1308	105	46	the	the	DET
ecletica-1308	105	47	sigma	sigma	PROPN
ecletica-1308	105	48	nonbonding	nonbonding	NOUN
ecletica-1308	105	49	(	(	PUNCT
ecletica-1308	105	50	𝜎c1	𝜎c1	PROPN
ecletica-1308	105	51	–	–	PUNCT
ecletica-1308	105	52	cl24	cl24	PROPN
ecletica-1308	105	53	)	)	PUNCT
ecletica-1308	105	54	nbo	nbo	NOUN
ecletica-1308	105	55	orbitals	orbital	NOUN
ecletica-1308	105	56	having	have	VERB
ecletica-1308	105	57	e(2	e(2	NOUN
ecletica-1308	105	58	)	)	PUNCT
ecletica-1308	105	59	energy	energy	NOUN
ecletica-1308	105	60	of	of	ADP
ecletica-1308	105	61	32	32	NUM
ecletica-1308	105	62	kj	kj	PROPN
ecletica-1308	105	63	mol–1	mol–1	PROPN
ecletica-1308	105	64	.	.	PUNCT
ecletica-1308	105	65	table	table	NOUN
ecletica-1308	105	66	3	3	NUM
ecletica-1308	105	67	.	.	X
ecletica-1308	105	68	nbo	nbo	PROPN
ecletica-1308	105	69	second	second	ADJ
ecletica-1308	105	70	order	order	NOUN
ecletica-1308	105	71	perturbation	perturbation	NOUN
ecletica-1308	105	72	energies	energy	NOUN
ecletica-1308	105	73	for	for	ADP
ecletica-1308	105	74	the	the	DET
ecletica-1308	105	75	studied	study	VERB
ecletica-1308	105	76	compound	compound	NOUN
ecletica-1308	105	77	.	.	PUNCT
ecletica-1308	106	1	s	s	X
ecletica-1308	106	2	/	/	SYM
ecletica-1308	106	3	no	no	DET
ecletica-1308	106	4	donor	donor	NOUN
ecletica-1308	106	5	acceptor	acceptor	NOUN
ecletica-1308	106	6	𝑬(𝟐)(kcal	𝑬(𝟐)(kcal	ADJ
ecletica-1308	106	7	mol–1	mol–1	NOUN
ecletica-1308	106	8	)	)	PUNCT
ecletica-1308	106	9	𝑬(𝒊	𝑬(𝒊	PROPN
ecletica-1308	106	10	)	)	PUNCT
ecletica-1308	106	11	−	−	PROPN
ecletica-1308	107	1	𝑬(𝒋	𝑬(𝒋	NUM
ecletica-1308	107	2	)	)	PUNCT
ecletica-1308	107	3	𝑭(𝒊	𝑭(𝒊	NOUN
ecletica-1308	107	4	,	,	PUNCT
ecletica-1308	107	5	𝒋	𝒋	NOUN
ecletica-1308	107	6	)	)	PUNCT
ecletica-1308	107	7	1	1	NUM
ecletica-1308	107	8	π*c19	π*c19	NOUN
ecletica-1308	107	9	–	–	PUNCT
ecletica-1308	107	10	c21	c21	PROPN
ecletica-1308	107	11	π*c14	π*c14	PROPN
ecletica-1308	107	12	–	–	PUNCT
ecletica-1308	107	13	c16	c16	PROPN
ecletica-1308	107	14	268.21	268.21	NUM
ecletica-1308	107	15	0.01	0.01	NUM
ecletica-1308	107	16	0.094	0.094	NUM
ecletica-1308	107	17	2	2	NUM
ecletica-1308	107	18	π*c9	π*c9	NOUN
ecletica-1308	107	19	–	–	PUNCT
ecletica-1308	107	20	c11	c11	NOUN
ecletica-1308	107	21	π*c4	π*c4	NOUN
ecletica-1308	107	22	–	–	PUNCT
ecletica-1308	107	23	c6	c6	PROPN
ecletica-1308	107	24	255.27	255.27	NUM
ecletica-1308	107	25	0.01	0.01	NUM
ecletica-1308	107	26	0.084	0.084	NUM
ecletica-1308	107	27	3	3	NUM
ecletica-1308	107	28	π*c19	π*c19	NOUN
ecletica-1308	107	29	–	–	PUNCT
ecletica-1308	107	30	c21	c21	NOUN
ecletica-1308	107	31	π*c15	π*c15	PROPN
ecletica-1308	107	32	–	–	PUNCT
ecletica-1308	107	33	c17	c17	NOUN
ecletica-1308	107	34	218.48	218.48	NUM
ecletica-1308	107	35	0.01	0.01	NUM
ecletica-1308	107	36	0.800	0.800	NUM
ecletica-1308	107	37	4	4	NUM
ecletica-1308	107	38	π*c9	π*c9	NOUN
ecletica-1308	107	39	–	–	PUNCT
ecletica-1308	107	40	c11	c11	NOUN
ecletica-1308	107	41	π*c5	π*c5	NOUN
ecletica-1308	107	42	–	–	PUNCT
ecletica-1308	107	43	c7	c7	PROPN
ecletica-1308	107	44	184.74	184.74	NUM
ecletica-1308	107	45	0.01	0.01	NUM
ecletica-1308	107	46	0.079	0.079	NUM
ecletica-1308	107	47	5	5	NUM
ecletica-1308	107	48	π*c14	π*c14	PUNCT
ecletica-1308	107	49	–	–	PUNCT
ecletica-1308	107	50	c16	c16	PROPN
ecletica-1308	107	51	π*c19	π*c19	PROPN
ecletica-1308	107	52	–	–	PUNCT
ecletica-1308	107	53	c21	c21	NOUN
ecletica-1308	107	54	21.57	21.57	NUM
ecletica-1308	107	55	0.27	0.27	NUM
ecletica-1308	107	56	0.069	0.069	NUM
ecletica-1308	107	57	6	6	NUM
ecletica-1308	107	58	π*c15	π*c15	PROPN
ecletica-1308	107	59	–	–	PUNCT
ecletica-1308	107	60	c17	c17	NOUN
ecletica-1308	107	61	π*c19	π*c19	PROPN
ecletica-1308	107	62	–	–	PUNCT
ecletica-1308	107	63	c21	c21	NOUN
ecletica-1308	107	64	20.49	20.49	NUM
ecletica-1308	107	65	0.27	0.27	NUM
ecletica-1308	107	66	0.067	0.067	NUM
ecletica-1308	107	67	7	7	NUM
ecletica-1308	107	68	π*c19	π*c19	NOUN
ecletica-1308	107	69	–	–	PUNCT
ecletica-1308	107	70	c21	c21	NOUN
ecletica-1308	107	71	π*c15	π*c15	PROPN
ecletica-1308	107	72	–	–	PUNCT
ecletica-1308	107	73	c17	c17	NOUN
ecletica-1308	107	74	19.58	19.58	NUM
ecletica-1308	107	75	0.30	0.30	NUM
ecletica-1308	107	76	0.068	0.068	NUM
ecletica-1308	107	77	8	8	NUM
ecletica-1308	107	78	π*c19	π*c19	NOUN
ecletica-1308	107	79	–	–	PUNCT
ecletica-1308	107	80	c21	c21	PROPN
ecletica-1308	107	81	π*c14	π*c14	PROPN
ecletica-1308	107	82	–	–	PUNCT
ecletica-1308	107	83	c16	c16	PROPN
ecletica-1308	107	84	18.99	18.99	NUM
ecletica-1308	107	85	0.30	0.30	NUM
ecletica-1308	107	86	0.067	0.067	NUM
ecletica-1308	107	87	9	9	NUM
ecletica-1308	107	88	πpcl28	πpcl28	ADJ
ecletica-1308	107	89	π*c9	π*c9	PROPN
ecletica-1308	107	90	–	–	PUNCT
ecletica-1308	107	91	c11	c11	NOUN
ecletica-1308	107	92	12.28	12.28	NUM
ecletica-1308	107	93	0.33	0.33	NUM
ecletica-1308	107	94	0.062	0.062	NUM
ecletica-1308	107	95	10	10	NUM
ecletica-1308	107	96	πpc26	πpc26	PROPN
ecletica-1308	107	97	𝜎c1	𝜎c1	NOUN
ecletica-1308	107	98	–	–	PUNCT
ecletica-1308	108	1	cl24	cl24	PROPN
ecletica-1308	108	2	7.70	7.70	NUM
ecletica-1308	108	3	0.39	0.39	NUM
ecletica-1308	108	4	0.043	0.043	NUM
ecletica-1308	108	5	source	source	NOUN
ecletica-1308	108	6	:	:	PUNCT
ecletica-1308	108	7	elaborated	elaborate	VERB
ecletica-1308	108	8	by	by	ADP
ecletica-1308	108	9	the	the	DET
ecletica-1308	108	10	authors	author	NOUN
ecletica-1308	108	11	,	,	PUNCT
ecletica-1308	108	12	calculated	calculate	VERB
ecletica-1308	108	13	using	use	VERB
ecletica-1308	108	14	nbo	nbo	PROPN
ecletica-1308	108	15	3.1	3.1	NUM
ecletica-1308	108	16	module	module	NOUN
ecletica-1308	108	17	embedded	embed	VERB
ecletica-1308	108	18	in	in	ADP
ecletica-1308	108	19	gaussian	gaussian	ADJ
ecletica-1308	108	20	09	09	NUM
ecletica-1308	108	21	software	software	NOUN
ecletica-1308	108	22	.	.	PUNCT
ecletica-1308	109	1	3.4	3.4	NUM
ecletica-1308	109	2	population	population	NOUN
ecletica-1308	109	3	analysis	analysis	NOUN
ecletica-1308	109	4	dft	dft	PROPN
ecletica-1308	109	5	study	study	NOUN
ecletica-1308	109	6	of	of	ADP
ecletica-1308	109	7	atomic	atomic	ADJ
ecletica-1308	109	8	charge	charge	NOUN
ecletica-1308	109	9	is	be	AUX
ecletica-1308	109	10	very	very	ADV
ecletica-1308	109	11	important	important	ADJ
ecletica-1308	109	12	analysis	analysis	NOUN
ecletica-1308	109	13	in	in	ADP
ecletica-1308	109	14	describing	describe	VERB
ecletica-1308	109	15	the	the	DET
ecletica-1308	109	16	distribution	distribution	NOUN
ecletica-1308	109	17	and	and	CCONJ
ecletica-1308	109	18	location	location	NOUN
ecletica-1308	109	19	of	of	ADP
ecletica-1308	109	20	ionic	ionic	ADJ
ecletica-1308	109	21	charges	charge	NOUN
ecletica-1308	109	22	within	within	ADP
ecletica-1308	109	23	the	the	DET
ecletica-1308	109	24	molecule	molecule	NOUN
ecletica-1308	109	25	thereby	thereby	ADV
ecletica-1308	109	26	predicting	predict	VERB
ecletica-1308	109	27	the	the	DET
ecletica-1308	109	28	individual	individual	ADJ
ecletica-1308	109	29	atomic	atomic	ADJ
ecletica-1308	109	30	reactivity	reactivity	NOUN
ecletica-1308	109	31	.	.	PUNCT
ecletica-1308	110	1	this	this	PRON
ecletica-1308	110	2	is	be	AUX
ecletica-1308	110	3	very	very	ADV
ecletica-1308	110	4	relevant	relevant	ADJ
ecletica-1308	110	5	in	in	ADP
ecletica-1308	110	6	many	many	ADJ
ecletica-1308	110	7	areas	area	NOUN
ecletica-1308	110	8	of	of	ADP
ecletica-1308	110	9	studies	study	NOUN
ecletica-1308	110	10	as	as	SCONJ
ecletica-1308	110	11	it	it	PRON
ecletica-1308	110	12	stretches	stretch	VERB
ecletica-1308	110	13	across	across	ADP
ecletica-1308	110	14	the	the	DET
ecletica-1308	110	15	field	field	NOUN
ecletica-1308	110	16	of	of	ADP
ecletica-1308	110	17	quantum	quantum	ADJ
ecletica-1308	110	18	chemistry	chemistry	NOUN
ecletica-1308	110	19	and	and	CCONJ
ecletica-1308	110	20	molecular	molecular	ADJ
ecletica-1308	110	21	modeling	modeling	NOUN
ecletica-1308	110	22	,	,	PUNCT
ecletica-1308	110	23	details	detail	NOUN
ecletica-1308	110	24	of	of	ADP
ecletica-1308	110	25	electrostatic	electrostatic	ADJ
ecletica-1308	110	26	interaction	interaction	NOUN
ecletica-1308	110	27	with	with	ADP
ecletica-1308	110	28	molecular	molecular	ADJ
ecletica-1308	110	29	force	force	NOUN
ecletica-1308	110	30	fields	field	NOUN
ecletica-1308	110	31	can	can	AUX
ecletica-1308	110	32	also	also	ADV
ecletica-1308	110	33	be	be	AUX
ecletica-1308	110	34	provided	provide	VERB
ecletica-1308	110	35	by	by	ADP
ecletica-1308	110	36	this	this	DET
ecletica-1308	110	37	analysis	analysis	NOUN
ecletica-1308	110	38	(	(	PUNCT
ecletica-1308	110	39	agwupuye	agwupuye	PROPN
ecletica-1308	110	40	et	et	PROPN
ecletica-1308	110	41	al	al	PROPN
ecletica-1308	110	42	.	.	PROPN
ecletica-1308	110	43	,	,	PUNCT
ecletica-1308	110	44	2021a	2021a	NUM
ecletica-1308	110	45	)	)	PUNCT
ecletica-1308	110	46	using	use	VERB
ecletica-1308	110	47	mulliken	mulliken	ADJ
ecletica-1308	110	48	population	population	NOUN
ecletica-1308	110	49	analysis	analysis	NOUN
ecletica-1308	110	50	(	(	PUNCT
ecletica-1308	110	51	mpa	mpa	PROPN
ecletica-1308	110	52	)	)	PUNCT
ecletica-1308	110	53	,	,	PUNCT
ecletica-1308	110	54	the	the	DET
ecletica-1308	110	55	atomic	atomic	ADJ
ecletica-1308	110	56	charges	charge	NOUN
ecletica-1308	110	57	of	of	ADP
ecletica-1308	110	58	the	the	DET
ecletica-1308	110	59	studied	studied	ADJ
ecletica-1308	110	60	ddt	ddt	PROPN
ecletica-1308	110	61	in	in	ADP
ecletica-1308	110	62	this	this	DET
ecletica-1308	110	63	present	present	ADJ
ecletica-1308	110	64	study	study	NOUN
ecletica-1308	110	65	are	be	AUX
ecletica-1308	110	66	obtained	obtain	VERB
ecletica-1308	110	67	,	,	PUNCT
ecletica-1308	110	68	hirshfeld	hirshfeld	PROPN
ecletica-1308	110	69	(	(	PUNCT
ecletica-1308	110	70	hpa	hpa	NOUN
ecletica-1308	110	71	)	)	PUNCT
ecletica-1308	110	72	,	,	PUNCT
ecletica-1308	110	73	atomic	atomic	ADJ
ecletica-1308	110	74	dipole	dipole	NOUN
ecletica-1308	110	75	moment	moment	NOUN
ecletica-1308	110	76	corrected	correct	VERB
ecletica-1308	110	77	hirshfeld	hirshfeld	PROPN
ecletica-1308	110	78	(	(	PUNCT
ecletica-1308	110	79	adch	adch	NOUN
ecletica-1308	110	80	)	)	PUNCT
ecletica-1308	110	81	,	,	PUNCT
ecletica-1308	110	82	and	and	CCONJ
ecletica-1308	110	83	becke	becke	NOUN
ecletica-1308	110	84	(	(	PUNCT
ecletica-1308	110	85	bpa	bpa	NOUN
ecletica-1308	110	86	)	)	PUNCT
ecletica-1308	110	87	methods	method	NOUN
ecletica-1308	110	88	.	.	PUNCT
ecletica-1308	111	1	the	the	DET
ecletica-1308	111	2	computational	computational	ADJ
ecletica-1308	111	3	population	population	NOUN
ecletica-1308	111	4	result	result	NOUN
ecletica-1308	111	5	for	for	SCONJ
ecletica-1308	111	6	the	the	DET
ecletica-1308	111	7	charge	charge	NOUN
ecletica-1308	111	8	distributions	distribution	NOUN
ecletica-1308	111	9	for	for	ADP
ecletica-1308	111	10	the	the	DET
ecletica-1308	111	11	different	different	ADJ
ecletica-1308	111	12	methods	method	NOUN
ecletica-1308	111	13	is	be	AUX
ecletica-1308	111	14	presented	present	VERB
ecletica-1308	111	15	in	in	ADP
ecletica-1308	111	16	fig	fig	NOUN
ecletica-1308	111	17	.	.	PUNCT
ecletica-1308	112	1	2	2	X
ecletica-1308	112	2	.	.	X
ecletica-1308	112	3	it	it	PRON
ecletica-1308	112	4	is	be	AUX
ecletica-1308	112	5	observed	observe	VERB
ecletica-1308	112	6	that	that	SCONJ
ecletica-1308	112	7	c1	c1	PROPN
ecletica-1308	112	8	and	and	CCONJ
ecletica-1308	112	9	c2	c2	PROPN
ecletica-1308	112	10	possess	possess	VERB
ecletica-1308	112	11	the	the	DET
ecletica-1308	112	12	highest	high	ADJ
ecletica-1308	112	13	atomic	atomic	ADJ
ecletica-1308	112	14	charge	charge	NOUN
ecletica-1308	112	15	density	density	NOUN
ecletica-1308	112	16	distribution	distribution	NOUN
ecletica-1308	112	17	of	of	ADP
ecletica-1308	112	18	-0.284	-0.284	PUNCT
ecletica-1308	112	19	and	and	CCONJ
ecletica-1308	112	20	-0.283e	-0.283e	PROPN
ecletica-1308	112	21	while	while	SCONJ
ecletica-1308	112	22	c21	c21	NOUN
ecletica-1308	112	23	and	and	CCONJ
ecletica-1308	112	24	c11	c11	NOUN
ecletica-1308	112	25	are	be	AUX
ecletica-1308	112	26	less	less	ADJ
ecletica-1308	112	27	with	with	ADP
ecletica-1308	112	28	atomic	atomic	ADJ
ecletica-1308	112	29	charge	charge	NOUN
ecletica-1308	112	30	distribution	distribution	NOUN
ecletica-1308	112	31	of	of	ADP
ecletica-1308	112	32	-0.064	-0.064	PUNCT
ecletica-1308	112	33	and	and	CCONJ
ecletica-1308	112	34	-0.063e	-0.063e	PROPN
ecletica-1308	112	35	respectively	respectively	ADV
ecletica-1308	112	36	.	.	PUNCT
ecletica-1308	113	1	this	this	PRON
ecletica-1308	113	2	is	be	AUX
ecletica-1308	113	3	caused	cause	VERB
ecletica-1308	113	4	by	by	ADP
ecletica-1308	113	5	the	the	DET
ecletica-1308	113	6	electron	electron	NOUN
ecletica-1308	113	7	withdrawing	withdraw	VERB
ecletica-1308	113	8	power	power	NOUN
ecletica-1308	113	9	of	of	ADP
ecletica-1308	113	10	the	the	DET
ecletica-1308	113	11	chlorine	chlorine	NOUN
ecletica-1308	113	12	atoms	atom	NOUN
ecletica-1308	113	13	resulting	result	VERB
ecletica-1308	113	14	in	in	ADP
ecletica-1308	113	15	decreasing	decrease	VERB
ecletica-1308	113	16	in	in	ADP
ecletica-1308	113	17	charge	charge	NOUN
ecletica-1308	113	18	densities	density	NOUN
ecletica-1308	113	19	of	of	ADP
ecletica-1308	113	20	the	the	DET
ecletica-1308	113	21	bonded	bond	VERB
ecletica-1308	113	22	carbon	carbon	NOUN
ecletica-1308	113	23	.	.	PUNCT
ecletica-1308	114	1	figure	figure	NOUN
ecletica-1308	114	2	2	2	NUM
ecletica-1308	114	3	.	.	PUNCT
ecletica-1308	115	1	population	population	NOUN
ecletica-1308	115	2	analysis	analysis	NOUN
ecletica-1308	115	3	plot	plot	NOUN
ecletica-1308	115	4	.	.	PUNCT
ecletica-1308	116	1	source	source	NOUN
ecletica-1308	116	2	:	:	PUNCT
ecletica-1308	116	3	elaborated	elaborate	VERB
ecletica-1308	116	4	by	by	ADP
ecletica-1308	116	5	the	the	DET
ecletica-1308	116	6	authors	author	NOUN
ecletica-1308	116	7	,	,	PUNCT
ecletica-1308	116	8	plotted	plot	VERB
ecletica-1308	116	9	using	use	VERB
ecletica-1308	116	10	multiwfn	multiwfn	PROPN
ecletica-1308	116	11	analyzer	analyzer	NOUN
ecletica-1308	116	12	software	software	NOUN
ecletica-1308	116	13	.	.	PUNCT
ecletica-1308	117	1	https://revista.iq.unesp.br/index.php/ecletica	https://revista.iq.unesp.br/index.php/ecletica	PROPN
ecletica-1308	117	2	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	NUM
ecletica-1308	117	3	original	original	ADJ
ecletica-1308	117	4	article	article	NOUN
ecletica-1308	117	5	revista.iq.unesp.br	revista.iq.unesp.br	VERB
ecletica-1308	117	6	45	45	NUM
ecletica-1308	117	7	eclética	eclética	PROPN
ecletica-1308	117	8	química	química	PROPN
ecletica-1308	117	9	journal	journal	PROPN
ecletica-1308	117	10	,	,	PUNCT
ecletica-1308	117	11	vol	vol	NOUN
ecletica-1308	117	12	.	.	PROPN
ecletica-1308	117	13	47	47	NUM
ecletica-1308	117	14	,	,	PUNCT
ecletica-1308	117	15	n.	n.	NOUN
ecletica-1308	117	16	3	3	NUM
ecletica-1308	117	17	,	,	PUNCT
ecletica-1308	117	18	2022	2022	NUM
ecletica-1308	117	19	,	,	PUNCT
ecletica-1308	117	20	39	39	NUM
ecletica-1308	117	21	-	-	SYM
ecletica-1308	117	22	52	52	NUM
ecletica-1308	117	23	issn	issn	NOUN
ecletica-1308	117	24	:	:	PUNCT
ecletica-1308	117	25	1678	1678	NUM
ecletica-1308	117	26	-	-	SYM
ecletica-1308	117	27	4618	4618	NUM
ecletica-1308	117	28	doi	doi	NOUN
ecletica-1308	117	29	:	:	PUNCT
ecletica-1308	117	30	10.26850/1678	10.26850/1678	NUM
ecletica-1308	117	31	-	-	SYM
ecletica-1308	117	32	4618eqj.v47.3.2022.p39	4618eqj.v47.3.2022.p39	NUM
ecletica-1308	117	33	-	-	PUNCT
ecletica-1308	117	34	52	52	NUM
ecletica-1308	117	35	3.5	3.5	NUM
ecletica-1308	117	36	absorption	absorption	NOUN
ecletica-1308	117	37	study	study	NOUN
ecletica-1308	117	38	the	the	DET
ecletica-1308	117	39	excitation	excitation	NOUN
ecletica-1308	117	40	type	type	NOUN
ecletica-1308	117	41	,	,	PUNCT
ecletica-1308	117	42	energy	energy	NOUN
ecletica-1308	117	43	,	,	PUNCT
ecletica-1308	117	44	wavelength	wavelength	NOUN
ecletica-1308	117	45	,	,	PUNCT
ecletica-1308	117	46	oscillator	oscillator	NOUN
ecletica-1308	117	47	strength	strength	NOUN
ecletica-1308	117	48	,	,	PUNCT
ecletica-1308	117	49	and	and	CCONJ
ecletica-1308	117	50	major	major	ADJ
ecletica-1308	117	51	orbital	orbital	ADJ
ecletica-1308	117	52	contributions	contribution	NOUN
ecletica-1308	117	53	in	in	ADP
ecletica-1308	117	54	both	both	DET
ecletica-1308	117	55	gas	gas	NOUN
ecletica-1308	117	56	and	and	CCONJ
ecletica-1308	117	57	solvents	solvent	NOUN
ecletica-1308	117	58	are	be	AUX
ecletica-1308	117	59	presented	present	VERB
ecletica-1308	117	60	in	in	ADP
ecletica-1308	117	61	tabs	tab	NOUN
ecletica-1308	117	62	.	.	PUNCT
ecletica-1308	118	1	4	4	NUM
ecletica-1308	118	2	and	and	CCONJ
ecletica-1308	118	3	5	5	NUM
ecletica-1308	118	4	respectively	respectively	ADV
ecletica-1308	118	5	.	.	PUNCT
ecletica-1308	119	1	the	the	DET
ecletica-1308	119	2	studied	study	VERB
ecletica-1308	119	3	compound	compound	NOUN
ecletica-1308	119	4	has	have	VERB
ecletica-1308	119	5	vertical	vertical	ADJ
ecletica-1308	119	6	excitation	excitation	NOUN
ecletica-1308	119	7	energies	energy	NOUN
ecletica-1308	119	8	of	of	ADP
ecletica-1308	119	9	5.34	5.34	NUM
ecletica-1308	119	10	and	and	CCONJ
ecletica-1308	119	11	5.37	5.37	NUM
ecletica-1308	119	12	ev	ev	NOUN
ecletica-1308	119	13	with	with	ADP
ecletica-1308	119	14	associated	associated	ADJ
ecletica-1308	119	15	wavelengths	wavelength	NOUN
ecletica-1308	119	16	of	of	ADP
ecletica-1308	119	17	232	232	NUM
ecletica-1308	119	18	and	and	CCONJ
ecletica-1308	119	19	230	230	NUM
ecletica-1308	119	20	nm	nm	NOUN
ecletica-1308	119	21	in	in	ADP
ecletica-1308	119	22	gas	gas	NOUN
ecletica-1308	119	23	and	and	CCONJ
ecletica-1308	119	24	solvents	solvent	NOUN
ecletica-1308	119	25	respectively	respectively	ADV
ecletica-1308	119	26	.	.	PUNCT
ecletica-1308	120	1	in	in	ADP
ecletica-1308	120	2	the	the	DET
ecletica-1308	120	3	gas	gas	NOUN
ecletica-1308	120	4	phase	phase	NOUN
ecletica-1308	120	5	,	,	PUNCT
ecletica-1308	120	6	the	the	DET
ecletica-1308	120	7	prominent	prominent	ADJ
ecletica-1308	120	8	intense	intense	ADJ
ecletica-1308	120	9	absorption	absorption	NOUN
ecletica-1308	120	10	(	(	PUNCT
ecletica-1308	120	11	of	of	ADP
ecletica-1308	120	12	21.39	21.39	NUM
ecletica-1308	120	13	%	%	NOUN
ecletica-1308	120	14	orbital	orbital	ADJ
ecletica-1308	120	15	contributions	contribution	NOUN
ecletica-1308	120	16	)	)	PUNCT
ecletica-1308	120	17	arises	arise	VERB
ecletica-1308	120	18	as	as	ADP
ecletica-1308	120	19	a	a	DET
ecletica-1308	120	20	result	result	NOUN
ecletica-1308	120	21	of	of	ADP
ecletica-1308	120	22	electronic	electronic	ADJ
ecletica-1308	120	23	transitions	transition	NOUN
ecletica-1308	120	24	from	from	ADP
ecletica-1308	120	25	homo	homo	NOUN
ecletica-1308	120	26	(	(	PUNCT
ecletica-1308	120	27	89	89	NUM
ecletica-1308	120	28	)	)	PUNCT
ecletica-1308	120	29	→	→	PUNCT
ecletica-1308	120	30	lumo+2	lumo+2	X
ecletica-1308	120	31	(	(	PUNCT
ecletica-1308	120	32	91	91	NUM
ecletica-1308	120	33	)	)	PUNCT
ecletica-1308	120	34	molecular	molecular	ADJ
ecletica-1308	120	35	orbital	orbital	NOUN
ecletica-1308	120	36	.	.	PUNCT
ecletica-1308	121	1	it	it	PRON
ecletica-1308	121	2	can	can	AUX
ecletica-1308	121	3	also	also	ADV
ecletica-1308	121	4	be	be	AUX
ecletica-1308	121	5	deduced	deduce	VERB
ecletica-1308	121	6	that	that	SCONJ
ecletica-1308	121	7	the	the	DET
ecletica-1308	121	8	electron	electron	NOUN
ecletica-1308	121	9	density	density	NOUN
ecletica-1308	121	10	is	be	AUX
ecletica-1308	121	11	uniformly	uniformly	ADV
ecletica-1308	121	12	distributed	distribute	VERB
ecletica-1308	121	13	throughout	throughout	ADP
ecletica-1308	121	14	within	within	ADP
ecletica-1308	121	15	the	the	DET
ecletica-1308	121	16	lumo	lumo	NOUN
ecletica-1308	121	17	in	in	ADP
ecletica-1308	121	18	the	the	DET
ecletica-1308	121	19	molecule	molecule	NOUN
ecletica-1308	121	20	,	,	PUNCT
ecletica-1308	121	21	as	as	SCONJ
ecletica-1308	121	22	the	the	DET
ecletica-1308	121	23	result	result	NOUN
ecletica-1308	121	24	of	of	ADP
ecletica-1308	121	25	the	the	DET
ecletica-1308	121	26	electron	electron	NOUN
ecletica-1308	121	27	withdrawing	withdraw	VERB
ecletica-1308	121	28	moiety	moiety	NOUN
ecletica-1308	121	29	it	it	PRON
ecletica-1308	121	30	is	be	AUX
ecletica-1308	121	31	shifted	shift	VERB
ecletica-1308	121	32	towards	towards	ADP
ecletica-1308	121	33	the	the	DET
ecletica-1308	121	34	lumo	lumo	NOUN
ecletica-1308	121	35	and	and	CCONJ
ecletica-1308	121	36	lumo+2	lumo+2	PROPN
ecletica-1308	121	37	transition	transition	NOUN
ecletica-1308	121	38	accordingly	accordingly	ADV
ecletica-1308	121	39	.	.	PUNCT
ecletica-1308	122	1	table	table	NOUN
ecletica-1308	122	2	4	4	NUM
ecletica-1308	122	3	.	.	PUNCT
ecletica-1308	122	4	excitation	excitation	NOUN
ecletica-1308	122	5	energies	energy	NOUN
ecletica-1308	122	6	and	and	CCONJ
ecletica-1308	122	7	oscillator	oscillator	NOUN
ecletica-1308	122	8	strength	strength	NOUN
ecletica-1308	122	9	in	in	ADP
ecletica-1308	122	10	solvation	solvation	NOUN
ecletica-1308	122	11	.	.	PUNCT
ecletica-1308	123	1	excitation	excitation	NOUN
ecletica-1308	123	2	type	type	NOUN
ecletica-1308	123	3	e	e	PROPN
ecletica-1308	123	4	/	/	SYM
ecletica-1308	123	5	ev	ev	ADJ
ecletica-1308	123	6	λ(nm	λ(nm	NOUN
ecletica-1308	123	7	)	)	PUNCT
ecletica-1308	123	8	f	f	PROPN
ecletica-1308	123	9	major	major	ADJ
ecletica-1308	123	10	contributions	contribution	NOUN
ecletica-1308	123	11	assignment	assignment	VERB
ecletica-1308	123	12	so→s1	so→s1	VERB
ecletica-1308	123	13	5.3436	5.3436	NUM
ecletica-1308	123	14	232.02	232.02	NUM
ecletica-1308	123	15	0.0104	0.0104	NUM
ecletica-1308	123	16	89	89	NUM
ecletica-1308	123	17	→91	→91	NOUN
ecletica-1308	123	18	(	(	PUNCT
ecletica-1308	123	19	21.39	21.39	NUM
ecletica-1308	123	20	%	%	NOUN
ecletica-1308	123	21	)	)	PUNCT
ecletica-1308	124	1	π	π	PROPN
ecletica-1308	124	2	→	→	SYM
ecletica-1308	124	3	π	π	PROPN
ecletica-1308	124	4	*	*	PROPN
ecletica-1308	124	5	86	86	NUM
ecletica-1308	124	6	→92	→92	NOUN
ecletica-1308	124	7	(	(	PUNCT
ecletica-1308	124	8	11.49	11.49	NUM
ecletica-1308	124	9	%	%	NOUN
ecletica-1308	124	10	)	)	PUNCT
ecletica-1308	124	11	89	89	NUM
ecletica-1308	124	12	→92	→92	NOUN
ecletica-1308	124	13	(	(	PUNCT
ecletica-1308	124	14	10.05	10.05	NUM
ecletica-1308	124	15	%	%	NOUN
ecletica-1308	124	16	)	)	PUNCT
ecletica-1308	124	17	s0→s2	s0→s2	NOUN
ecletica-1308	124	18	5.3601	5.3601	NUM
ecletica-1308	124	19	231.31	231.31	NUM
ecletica-1308	124	20	0.0107	0.0107	NUM
ecletica-1308	124	21	89	89	NUM
ecletica-1308	124	22	→93	→93	NUM
ecletica-1308	124	23	(	(	PUNCT
ecletica-1308	124	24	20.00	20.00	NUM
ecletica-1308	124	25	%	%	NOUN
ecletica-1308	124	26	)	)	PUNCT
ecletica-1308	125	1	π	π	PROPN
ecletica-1308	125	2	→	→	SYM
ecletica-1308	125	3	π	π	PROPN
ecletica-1308	125	4	*	*	SYM
ecletica-1308	125	5	89	89	NUM
ecletica-1308	125	6	→90	→90	NOUN
ecletica-1308	125	7	(	(	PUNCT
ecletica-1308	125	8	17.02	17.02	NUM
ecletica-1308	125	9	%	%	NOUN
ecletica-1308	125	10	)	)	PUNCT
ecletica-1308	125	11	89	89	NUM
ecletica-1308	125	12	→92	→92	NOUN
ecletica-1308	125	13	(	(	PUNCT
ecletica-1308	125	14	10.88	10.88	NUM
ecletica-1308	125	15	%	%	NOUN
ecletica-1308	125	16	)	)	PUNCT
ecletica-1308	125	17	s0→s3	s0→s3	NOUN
ecletica-1308	125	18	5.6127	5.6127	NUM
ecletica-1308	125	19	220.90	220.90	NUM
ecletica-1308	125	20	0.3030	0.3030	NUM
ecletica-1308	125	21	89	89	NUM
ecletica-1308	125	22	→90	→90	NOUN
ecletica-1308	125	23	(	(	PUNCT
ecletica-1308	125	24	71.58	71.58	NUM
ecletica-1308	125	25	%	%	NOUN
ecletica-1308	125	26	)	)	PUNCT
ecletica-1308	126	1	π	π	PROPN
ecletica-1308	126	2	→	→	SYM
ecletica-1308	126	3	π	π	PROPN
ecletica-1308	126	4	*	*	PROPN
ecletica-1308	126	5	89	89	NUM
ecletica-1308	126	6	→93	→93	ADJ
ecletica-1308	126	7	(	(	PUNCT
ecletica-1308	126	8	5.40	5.40	NUM
ecletica-1308	126	9	%	%	NOUN
ecletica-1308	126	10	)	)	PUNCT
ecletica-1308	126	11	88	88	NUM
ecletica-1308	126	12	→92	→92	NOUN
ecletica-1308	126	13	(	(	PUNCT
ecletica-1308	126	14	3.15	3.15	NUM
ecletica-1308	126	15	%	%	NOUN
ecletica-1308	126	16	)	)	PUNCT
ecletica-1308	126	17	s0→s4	s0→s4	NOUN
ecletica-1308	126	18	6.0123	6.0123	NUM
ecletica-1308	126	19	206.22	206.22	NUM
ecletica-1308	126	20	0.1097	0.1097	NUM
ecletica-1308	126	21	88	88	NUM
ecletica-1308	126	22	→90	→90	NOUN
ecletica-1308	126	23	(	(	PUNCT
ecletica-1308	126	24	45.09	45.09	NUM
ecletica-1308	126	25	%	%	NOUN
ecletica-1308	126	26	)	)	PUNCT
ecletica-1308	127	1	π	π	PROPN
ecletica-1308	127	2	→	→	SYM
ecletica-1308	127	3	π	π	PROPN
ecletica-1308	127	4	*	*	PROPN
ecletica-1308	127	5	89	89	NUM
ecletica-1308	127	6	→94	→94	PROPN
ecletica-1308	127	7	(	(	PUNCT
ecletica-1308	127	8	11.36	11.36	NUM
ecletica-1308	127	9	%	%	NOUN
ecletica-1308	127	10	)	)	PUNCT
ecletica-1308	127	11	89	89	NUM
ecletica-1308	127	12	→92	→92	NOUN
ecletica-1308	127	13	(	(	PUNCT
ecletica-1308	127	14	11.03	11.03	NUM
ecletica-1308	127	15	%	%	NOUN
ecletica-1308	127	16	)	)	PUNCT
ecletica-1308	127	17	s0→s5	s0→s5	NOUN
ecletica-1308	127	18	6.1582	6.1582	NUM
ecletica-1308	127	19	201.33	201.33	NUM
ecletica-1308	127	20	0.0537	0.0537	NUM
ecletica-1308	127	21	89	89	NUM
ecletica-1308	127	22	→91	→91	NOUN
ecletica-1308	127	23	(	(	PUNCT
ecletica-1308	127	24	26.72	26.72	NUM
ecletica-1308	127	25	%	%	NOUN
ecletica-1308	127	26	)	)	PUNCT
ecletica-1308	128	1	π	π	PROPN
ecletica-1308	128	2	→	→	SYM
ecletica-1308	128	3	π	π	PROPN
ecletica-1308	128	4	*	*	SYM
ecletica-1308	128	5	85	85	NUM
ecletica-1308	128	6	→90	→90	NOUN
ecletica-1308	128	7	(	(	PUNCT
ecletica-1308	128	8	14.31	14.31	NUM
ecletica-1308	128	9	%	%	NOUN
ecletica-1308	128	10	)	)	PUNCT
ecletica-1308	128	11	89	89	NUM
ecletica-1308	128	12	→92	→92	NOUN
ecletica-1308	128	13	(	(	PUNCT
ecletica-1308	128	14	10.08	10.08	NUM
ecletica-1308	128	15	%	%	NOUN
ecletica-1308	128	16	)	)	PUNCT
ecletica-1308	128	17	source	source	NOUN
ecletica-1308	128	18	:	:	PUNCT
ecletica-1308	128	19	elaborated	elaborate	VERB
ecletica-1308	128	20	by	by	ADP
ecletica-1308	128	21	the	the	DET
ecletica-1308	128	22	authors	author	NOUN
ecletica-1308	128	23	,	,	PUNCT
ecletica-1308	128	24	calculated	calculate	VERB
ecletica-1308	128	25	using	use	VERB
ecletica-1308	128	26	dft	dft	PROPN
ecletica-1308	128	27	/	/	SYM
ecletica-1308	128	28	b3lyp/6311+g(d	b3lyp/6311+g(d	PROPN
ecletica-1308	128	29	)	)	PUNCT
ecletica-1308	128	30	.	.	PUNCT
ecletica-1308	129	1	in	in	ADP
ecletica-1308	129	2	the	the	DET
ecletica-1308	129	3	solvents	solvent	NOUN
ecletica-1308	129	4	,	,	PUNCT
ecletica-1308	129	5	a	a	DET
ecletica-1308	129	6	similar	similar	ADJ
ecletica-1308	129	7	transition	transition	NOUN
ecletica-1308	129	8	is	be	AUX
ecletica-1308	129	9	involved	involve	VERB
ecletica-1308	129	10	between	between	ADP
ecletica-1308	129	11	homo	homo	NOUN
ecletica-1308	129	12	→	→	SYM
ecletica-1308	129	13	lumo+2	lumo+2	PROPN
ecletica-1308	129	14	molecular	molecular	ADJ
ecletica-1308	129	15	orbitals	orbital	NOUN
ecletica-1308	129	16	with	with	ADP
ecletica-1308	129	17	an	an	DET
ecletica-1308	129	18	oscillator	oscillator	NOUN
ecletica-1308	129	19	strength	strength	NOUN
ecletica-1308	129	20	of	of	ADP
ecletica-1308	129	21	0.0207	0.0207	NUM
ecletica-1308	129	22	.	.	PUNCT
ecletica-1308	130	1	other	other	ADJ
ecletica-1308	130	2	lumo	lumo	NOUN
ecletica-1308	130	3	orbitals	orbital	NOUN
ecletica-1308	130	4	having	have	VERB
ecletica-1308	130	5	different	different	ADJ
ecletica-1308	130	6	vertical	vertical	ADJ
ecletica-1308	130	7	excitations	excitation	NOUN
ecletica-1308	130	8	in	in	ADP
ecletica-1308	130	9	solvents	solvent	NOUN
ecletica-1308	130	10	are	be	AUX
ecletica-1308	130	11	lumo+3	lumo+3	ADJ
ecletica-1308	130	12	and	and	CCONJ
ecletica-1308	130	13	lumo+5	lumo+5	PROPN
ecletica-1308	130	14	having	have	VERB
ecletica-1308	130	15	orbital	orbital	ADJ
ecletica-1308	130	16	contributions	contribution	NOUN
ecletica-1308	130	17	of	of	ADP
ecletica-1308	130	18	12.66	12.66	NUM
ecletica-1308	130	19	and	and	CCONJ
ecletica-1308	130	20	12.93	12.93	NUM
ecletica-1308	130	21	%	%	NOUN
ecletica-1308	130	22	respectively	respectively	ADV
ecletica-1308	130	23	.	.	PUNCT
ecletica-1308	131	1	for	for	ADP
ecletica-1308	131	2	all	all	DET
ecletica-1308	131	3	the	the	DET
ecletica-1308	131	4	ground	ground	NOUN
ecletica-1308	131	5	state	state	NOUN
ecletica-1308	131	6	(	(	PUNCT
ecletica-1308	131	7	s0	s0	PROPN
ecletica-1308	131	8	)	)	PUNCT
ecletica-1308	131	9	to	to	ADP
ecletica-1308	131	10	the	the	DET
ecletica-1308	131	11	fifth	fifth	ADJ
ecletica-1308	131	12	singlet	singlet	NOUN
ecletica-1308	131	13	states	state	NOUN
ecletica-1308	131	14	(	(	PUNCT
ecletica-1308	131	15	s1	s1	NOUN
ecletica-1308	131	16	)	)	PUNCT
ecletica-1308	131	17	,	,	PUNCT
ecletica-1308	131	18	s0	s0	PROPN
ecletica-1308	131	19	→	→	SYM
ecletica-1308	131	20	s1	s1	PROPN
ecletica-1308	131	21	first	first	ADJ
ecletica-1308	131	22	vertical	vertical	ADJ
ecletica-1308	131	23	singlet	singlet	NOUN
ecletica-1308	131	24	states	state	NOUN
ecletica-1308	131	25	transition	transition	NOUN
ecletica-1308	131	26	has	have	VERB
ecletica-1308	131	27	the	the	DET
ecletica-1308	131	28	highest	high	ADJ
ecletica-1308	131	29	orbital	orbital	ADJ
ecletica-1308	131	30	contributions	contribution	NOUN
ecletica-1308	131	31	in	in	ADP
ecletica-1308	131	32	solvents	solvent	NOUN
ecletica-1308	131	33	involving	involve	VERB
ecletica-1308	131	34	homo-2	homo-2	NUM
ecletica-1308	131	35	to	to	ADP
ecletica-1308	131	36	lumo	lumo	NOUN
ecletica-1308	131	37	orbitals	orbital	NOUN
ecletica-1308	131	38	.	.	PUNCT
ecletica-1308	132	1	table	table	NOUN
ecletica-1308	132	2	5	5	NUM
ecletica-1308	132	3	.	.	PUNCT
ecletica-1308	132	4	excitation	excitation	NOUN
ecletica-1308	132	5	energies	energy	NOUN
ecletica-1308	132	6	and	and	CCONJ
ecletica-1308	132	7	oscillator	oscillator	NOUN
ecletica-1308	132	8	strength	strength	NOUN
ecletica-1308	132	9	in	in	ADP
ecletica-1308	132	10	solvation	solvation	NOUN
ecletica-1308	132	11	.	.	PUNCT
ecletica-1308	133	1	excitation	excitation	NOUN
ecletica-1308	133	2	type	type	NOUN
ecletica-1308	133	3	e	e	PROPN
ecletica-1308	133	4	/	/	SYM
ecletica-1308	133	5	ev	ev	ADJ
ecletica-1308	133	6	λ(nm	λ(nm	NOUN
ecletica-1308	133	7	)	)	PUNCT
ecletica-1308	133	8	f	f	PROPN
ecletica-1308	133	9	major	major	ADJ
ecletica-1308	133	10	contributions	contribution	NOUN
ecletica-1308	133	11	assignment	assignment	NOUN
ecletica-1308	133	12	s0→s1	s0→s1	PROPN
ecletica-1308	133	13	5.3730	5.3730	NUM
ecletica-1308	133	14	230.75	230.75	NUM
ecletica-1308	133	15	0.0207	0.0207	NUM
ecletica-1308	133	16	89	89	NUM
ecletica-1308	133	17	→91	→91	NOUN
ecletica-1308	133	18	(	(	PUNCT
ecletica-1308	133	19	13.18	13.18	NUM
ecletica-1308	133	20	%	%	NOUN
ecletica-1308	133	21	)	)	PUNCT
ecletica-1308	134	1	π	π	PROPN
ecletica-1308	134	2	→	→	SYM
ecletica-1308	134	3	π	π	PROPN
ecletica-1308	134	4	*	*	SYM
ecletica-1308	134	5	89	89	NUM
ecletica-1308	134	6	→92	→92	NOUN
ecletica-1308	134	7	(	(	PUNCT
ecletica-1308	134	8	12.66	12.66	NUM
ecletica-1308	134	9	%	%	NOUN
ecletica-1308	134	10	)	)	PUNCT
ecletica-1308	134	11	89	89	NUM
ecletica-1308	134	12	→94	→94	PROPN
ecletica-1308	134	13	(	(	PUNCT
ecletica-1308	134	14	12.93	12.93	NUM
ecletica-1308	134	15	%	%	NOUN
ecletica-1308	134	16	)	)	PUNCT
ecletica-1308	134	17	s0→s2	s0→s2	NOUN
ecletica-1308	135	1	5.3794	5.3794	NUM
ecletica-1308	135	2	230.48	230.48	NUM
ecletica-1308	135	3	0.0150	0.0150	NUM
ecletica-1308	135	4	87	87	NUM
ecletica-1308	135	5	→90	→90	NOUN
ecletica-1308	135	6	(	(	PUNCT
ecletica-1308	135	7	100.46	100.46	NUM
ecletica-1308	135	8	%	%	NOUN
ecletica-1308	135	9	)	)	PUNCT
ecletica-1308	135	10	π	π	PROPN
ecletica-1308	135	11	→	→	SYM
ecletica-1308	135	12	π	π	PROPN
ecletica-1308	135	13	*	*	PROPN
ecletica-1308	135	14	89	89	NUM
ecletica-1308	135	15	→93	→93	ADJ
ecletica-1308	135	16	(	(	PUNCT
ecletica-1308	135	17	16.56	16.56	NUM
ecletica-1308	135	18	%	%	NOUN
ecletica-1308	135	19	)	)	PUNCT
ecletica-1308	135	20	88	88	NUM
ecletica-1308	135	21	→92	→92	NOUN
ecletica-1308	135	22	(	(	PUNCT
ecletica-1308	135	23	9.31	9.31	NUM
ecletica-1308	135	24	%	%	NOUN
ecletica-1308	135	25	)	)	PUNCT
ecletica-1308	135	26	s0→s3	s0→s3	NOUN
ecletica-1308	135	27	5.5677	5.5677	NUM
ecletica-1308	135	28	222.69	222.69	NUM
ecletica-1308	135	29	0.3205	0.3205	NUM
ecletica-1308	135	30	89	89	NUM
ecletica-1308	135	31	→90	→90	NOUN
ecletica-1308	135	32	(	(	PUNCT
ecletica-1308	135	33	70.20	70.20	NUM
ecletica-1308	135	34	%	%	NOUN
ecletica-1308	135	35	)	)	PUNCT
ecletica-1308	136	1	π	π	PROPN
ecletica-1308	136	2	→	→	SYM
ecletica-1308	136	3	π	π	PROPN
ecletica-1308	136	4	*	*	PROPN
ecletica-1308	136	5	88	88	NUM
ecletica-1308	136	6	→92	→92	NOUN
ecletica-1308	136	7	(	(	PUNCT
ecletica-1308	136	8	4.00	4.00	NUM
ecletica-1308	136	9	%	%	NOUN
ecletica-1308	136	10	)	)	PUNCT
ecletica-1308	136	11	89	89	NUM
ecletica-1308	136	12	→94	→94	PROPN
ecletica-1308	136	13	(	(	PUNCT
ecletica-1308	136	14	3.71	3.71	NUM
ecletica-1308	136	15	%	%	NOUN
ecletica-1308	136	16	)	)	PUNCT
ecletica-1308	136	17	s0→s4	s0→s4	NOUN
ecletica-1308	136	18	5.9995	5.9995	NUM
ecletica-1308	136	19	206.66	206.66	NUM
ecletica-1308	136	20	0.1320	0.1320	NUM
ecletica-1308	136	21	88	88	NUM
ecletica-1308	136	22	→90	→90	NOUN
ecletica-1308	136	23	(	(	PUNCT
ecletica-1308	136	24	47.5859	47.5859	NUM
ecletica-1308	136	25	)	)	PUNCT
ecletica-1308	137	1	π	π	PROPN
ecletica-1308	137	2	→	→	SYM
ecletica-1308	137	3	π	π	PROPN
ecletica-1308	137	4	*	*	SYM
ecletica-1308	137	5	89	89	NUM
ecletica-1308	137	6	→92	→92	NOUN
ecletica-1308	137	7	(	(	PUNCT
ecletica-1308	137	8	10.30	10.30	NUM
ecletica-1308	137	9	%	%	NOUN
ecletica-1308	137	10	)	)	PUNCT
ecletica-1308	137	11	88	88	NUM
ecletica-1308	137	12	→91	→91	NOUN
ecletica-1308	137	13	(	(	PUNCT
ecletica-1308	137	14	6.76	6.76	NUM
ecletica-1308	137	15	%	%	NOUN
ecletica-1308	137	16	)	)	PUNCT
ecletica-1308	137	17	s0→s5	s0→s5	NOUN
ecletica-1308	137	18	6.1053	6.1053	NUM
ecletica-1308	137	19	203.07	203.07	NUM
ecletica-1308	137	20	0.1008	0.1008	NUM
ecletica-1308	137	21	89	89	NUM
ecletica-1308	137	22	→92	→92	NOUN
ecletica-1308	137	23	(	(	PUNCT
ecletica-1308	137	24	44.37	44.37	NUM
ecletica-1308	137	25	%	%	NOUN
ecletica-1308	137	26	)	)	PUNCT
ecletica-1308	138	1	π	π	PROPN
ecletica-1308	138	2	→	→	SYM
ecletica-1308	138	3	π	π	PROPN
ecletica-1308	138	4	*	*	SYM
ecletica-1308	138	5	89	89	NUM
ecletica-1308	138	6	→90	→90	NOUN
ecletica-1308	138	7	(	(	PUNCT
ecletica-1308	138	8	10.82	10.82	NUM
ecletica-1308	138	9	%	%	NOUN
ecletica-1308	138	10	)	)	PUNCT
ecletica-1308	138	11	89	89	NUM
ecletica-1308	138	12	→92	→92	NOUN
ecletica-1308	138	13	(	(	PUNCT
ecletica-1308	138	14	5.35	5.35	NUM
ecletica-1308	138	15	%	%	NOUN
ecletica-1308	138	16	)	)	PUNCT
ecletica-1308	138	17	source	source	NOUN
ecletica-1308	138	18	:	:	PUNCT
ecletica-1308	138	19	elaborated	elaborate	VERB
ecletica-1308	138	20	by	by	ADP
ecletica-1308	138	21	the	the	DET
ecletica-1308	138	22	authors	author	NOUN
ecletica-1308	138	23	,	,	PUNCT
ecletica-1308	138	24	calculated	calculate	VERB
ecletica-1308	138	25	using	use	VERB
ecletica-1308	138	26	multiwfn	multiwfn	PROPN
ecletica-1308	138	27	software	software	NOUN
ecletica-1308	138	28	.	.	PUNCT
ecletica-1308	139	1	https://revista.iq.unesp.br/index.php/ecletica	https://revista.iq.unesp.br/index.php/ecletica	PROPN
ecletica-1308	139	2	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	NUM
ecletica-1308	139	3	original	original	ADJ
ecletica-1308	139	4	article	article	NOUN
ecletica-1308	139	5	revista.iq.unesp.br	revista.iq.unesp.br	PROPN
ecletica-1308	139	6	46	46	NUM
ecletica-1308	139	7	eclética	eclética	PROPN
ecletica-1308	139	8	química	química	PROPN
ecletica-1308	139	9	journal	journal	PROPN
ecletica-1308	139	10	,	,	PUNCT
ecletica-1308	139	11	vol	vol	NOUN
ecletica-1308	139	12	.	.	PROPN
ecletica-1308	139	13	47	47	NUM
ecletica-1308	139	14	,	,	PUNCT
ecletica-1308	139	15	n.	n.	NOUN
ecletica-1308	139	16	3	3	NUM
ecletica-1308	139	17	,	,	PUNCT
ecletica-1308	139	18	2022	2022	NUM
ecletica-1308	139	19	,	,	PUNCT
ecletica-1308	139	20	39	39	NUM
ecletica-1308	139	21	-	-	SYM
ecletica-1308	139	22	52	52	NUM
ecletica-1308	139	23	issn	issn	NOUN
ecletica-1308	139	24	:	:	PUNCT
ecletica-1308	139	25	1678	1678	NUM
ecletica-1308	139	26	-	-	SYM
ecletica-1308	139	27	4618	4618	NUM
ecletica-1308	139	28	doi	doi	NOUN
ecletica-1308	139	29	:	:	PUNCT
ecletica-1308	139	30	10.26850/1678	10.26850/1678	NUM
ecletica-1308	139	31	-	-	SYM
ecletica-1308	139	32	4618eqj.v47.3.2022.p39	4618eqj.v47.3.2022.p39	NUM
ecletica-1308	139	33	-	-	NUM
ecletica-1308	139	34	52	52	NUM
ecletica-1308	139	35	3.6	3.6	NUM
ecletica-1308	139	36	molecular	molecular	ADJ
ecletica-1308	139	37	electrostatic	electrostatic	ADJ
ecletica-1308	139	38	potential	potential	ADJ
ecletica-1308	139	39	molecular	molecular	ADJ
ecletica-1308	139	40	electrostatic	electrostatic	ADJ
ecletica-1308	139	41	potential	potential	ADJ
ecletica-1308	139	42	diagrams	diagram	NOUN
ecletica-1308	139	43	are	be	AUX
ecletica-1308	139	44	primarily	primarily	ADV
ecletica-1308	139	45	used	use	VERB
ecletica-1308	139	46	to	to	PART
ecletica-1308	139	47	show	show	VERB
ecletica-1308	139	48	the	the	DET
ecletica-1308	139	49	electron	electron	NOUN
ecletica-1308	139	50	density	density	NOUN
ecletica-1308	139	51	distribution	distribution	NOUN
ecletica-1308	139	52	difference	difference	NOUN
ecletica-1308	139	53	in	in	ADP
ecletica-1308	139	54	a	a	DET
ecletica-1308	139	55	compound	compound	NOUN
ecletica-1308	139	56	.	.	PUNCT
ecletica-1308	140	1	in	in	ADP
ecletica-1308	140	2	the	the	DET
ecletica-1308	140	3	title	title	NOUN
ecletica-1308	140	4	molecule	molecule	NOUN
ecletica-1308	140	5	,	,	PUNCT
ecletica-1308	140	6	electron	electron	NOUN
ecletica-1308	140	7	density	density	NOUN
ecletica-1308	140	8	is	be	AUX
ecletica-1308	140	9	evident	evident	ADJ
ecletica-1308	140	10	around	around	ADP
ecletica-1308	140	11	the	the	DET
ecletica-1308	140	12	ddt	ddt	PROPN
ecletica-1308	140	13	ring	ring	NOUN
ecletica-1308	140	14	without	without	ADP
ecletica-1308	140	15	any	any	DET
ecletica-1308	140	16	significant	significant	ADJ
ecletica-1308	140	17	distortion	distortion	NOUN
ecletica-1308	140	18	.	.	PUNCT
ecletica-1308	141	1	the	the	DET
ecletica-1308	141	2	distance	distance	NOUN
ecletica-1308	141	3	of	of	ADP
ecletica-1308	141	4	these	these	DET
ecletica-1308	141	5	electrons	electron	NOUN
ecletica-1308	141	6	apart	apart	ADV
ecletica-1308	141	7	is	be	AUX
ecletica-1308	141	8	also	also	ADV
ecletica-1308	141	9	indicated	indicate	VERB
ecletica-1308	141	10	as	as	SCONJ
ecletica-1308	141	11	can	can	AUX
ecletica-1308	141	12	be	be	AUX
ecletica-1308	141	13	seen	see	VERB
ecletica-1308	141	14	in	in	ADP
ecletica-1308	141	15	fig	fig	NOUN
ecletica-1308	141	16	.	.	PUNCT
ecletica-1308	142	1	3	3	NUM
ecletica-1308	142	2	.	.	NOUN
ecletica-1308	142	3	3.7	3.7	NUM
ecletica-1308	142	4	density	density	NOUN
ecletica-1308	142	5	of	of	ADP
ecletica-1308	142	6	states	state	NOUN
ecletica-1308	142	7	density	density	NOUN
ecletica-1308	142	8	-	-	PUNCT
ecletica-1308	142	9	of	of	ADP
ecletica-1308	142	10	-	-	PUNCT
ecletica-1308	142	11	state	state	NOUN
ecletica-1308	142	12	(	(	PUNCT
ecletica-1308	142	13	dos	do	NOUN
ecletica-1308	142	14	)	)	PUNCT
ecletica-1308	142	15	is	be	AUX
ecletica-1308	142	16	essentially	essentially	ADV
ecletica-1308	142	17	the	the	DET
ecletica-1308	142	18	number	number	NOUN
ecletica-1308	142	19	of	of	ADP
ecletica-1308	142	20	different	different	ADJ
ecletica-1308	142	21	states	state	NOUN
ecletica-1308	142	22	at	at	ADP
ecletica-1308	142	23	a	a	DET
ecletica-1308	142	24	particular	particular	ADJ
ecletica-1308	142	25	energy	energy	NOUN
ecletica-1308	142	26	level	level	NOUN
ecletica-1308	142	27	that	that	SCONJ
ecletica-1308	142	28	electrons	electron	NOUN
ecletica-1308	142	29	are	be	AUX
ecletica-1308	142	30	allowed	allow	VERB
ecletica-1308	142	31	to	to	PART
ecletica-1308	142	32	occupy	occupy	VERB
ecletica-1308	142	33	,	,	PUNCT
ecletica-1308	142	34	and	and	CCONJ
ecletica-1308	142	35	it	it	PRON
ecletica-1308	142	36	is	be	AUX
ecletica-1308	142	37	very	very	ADV
ecletica-1308	142	38	vital	vital	ADJ
ecletica-1308	142	39	in	in	ADP
ecletica-1308	142	40	this	this	DET
ecletica-1308	142	41	kind	kind	NOUN
ecletica-1308	142	42	of	of	ADP
ecletica-1308	142	43	study	study	NOUN
ecletica-1308	142	44	to	to	PART
ecletica-1308	142	45	appropriately	appropriately	ADV
ecletica-1308	142	46	characterized	characterize	VERB
ecletica-1308	142	47	orbital	orbital	ADJ
ecletica-1308	142	48	composition	composition	NOUN
ecletica-1308	142	49	by	by	ADP
ecletica-1308	142	50	visualizing	visualize	VERB
ecletica-1308	142	51	them	they	PRON
ecletica-1308	142	52	.	.	PUNCT
ecletica-1308	143	1	in	in	ADP
ecletica-1308	143	2	the	the	DET
ecletica-1308	143	3	underlying	underlie	VERB
ecletica-1308	143	4	curves	curve	NOUN
ecletica-1308	143	5	,	,	PUNCT
ecletica-1308	143	6	the	the	DET
ecletica-1308	143	7	plots	plot	NOUN
ecletica-1308	143	8	show	show	VERB
ecletica-1308	143	9	the	the	DET
ecletica-1308	143	10	different	different	ADJ
ecletica-1308	143	11	energy	energy	NOUN
ecletica-1308	143	12	levels	level	NOUN
ecletica-1308	143	13	in	in	ADP
ecletica-1308	143	14	unit	unit	NOUN
ecletica-1308	143	15	energy	energy	NOUN
ecletica-1308	143	16	interval	interval	NOUN
ecletica-1308	143	17	at	at	ADP
ecletica-1308	143	18	the	the	DET
ecletica-1308	143	19	number	number	NOUN
ecletica-1308	143	20	of	of	ADP
ecletica-1308	143	21	molecular	molecular	ADJ
ecletica-1308	143	22	orbitals	orbital	NOUN
ecletica-1308	143	23	.	.	PUNCT
ecletica-1308	144	1	multiwfn	multiwfn	PROPN
ecletica-1308	144	2	analyzer	analyzer	PROPN
ecletica-1308	144	3	was	be	AUX
ecletica-1308	144	4	used	use	VERB
ecletica-1308	144	5	in	in	ADP
ecletica-1308	144	6	plotting	plot	VERB
ecletica-1308	144	7	the	the	DET
ecletica-1308	144	8	total	total	ADJ
ecletica-1308	144	9	dos	do	NOUN
ecletica-1308	144	10	(	(	PUNCT
ecletica-1308	144	11	tdos	tdo	NOUN
ecletica-1308	144	12	)	)	PUNCT
ecletica-1308	144	13	map	map	NOUN
ecletica-1308	144	14	for	for	ADP
ecletica-1308	144	15	the	the	DET
ecletica-1308	144	16	title	title	NOUN
ecletica-1308	144	17	molecule	molecule	NOUN
ecletica-1308	144	18	with	with	ADP
ecletica-1308	144	19	contribution	contribution	NOUN
ecletica-1308	144	20	from	from	ADP
ecletica-1308	144	21	different	different	ADJ
ecletica-1308	144	22	sets	set	NOUN
ecletica-1308	144	23	of	of	ADP
ecletica-1308	144	24	molecular	molecular	ADJ
ecletica-1308	144	25	orbitals	orbital	NOUN
ecletica-1308	144	26	(	(	PUNCT
ecletica-1308	144	27	fig	fig	NOUN
ecletica-1308	144	28	.	.	PUNCT
ecletica-1308	145	1	4	4	NUM
ecletica-1308	145	2	)	)	PUNCT
ecletica-1308	145	3	(	(	PUNCT
ecletica-1308	145	4	liu	liu	PROPN
ecletica-1308	145	5	et	et	PROPN
ecletica-1308	145	6	al	al	PROPN
ecletica-1308	145	7	.	.	PROPN
ecletica-1308	145	8	,	,	PUNCT
ecletica-1308	145	9	2020	2020	NUM
ecletica-1308	145	10	)	)	PUNCT
ecletica-1308	145	11	and	and	CCONJ
ecletica-1308	145	12	the	the	DET
ecletica-1308	145	13	prominent	prominent	ADJ
ecletica-1308	145	14	curves	curve	NOUN
ecletica-1308	145	15	are	be	AUX
ecletica-1308	145	16	denoted	denote	VERB
ecletica-1308	145	17	by	by	ADP
ecletica-1308	145	18	the	the	DET
ecletica-1308	145	19	colored	colored	ADJ
ecletica-1308	145	20	peaks	peak	NOUN
ecletica-1308	145	21	.	.	PUNCT
ecletica-1308	146	1	figure	figure	VERB
ecletica-1308	146	2	3	3	NUM
ecletica-1308	146	3	.	.	PUNCT
ecletica-1308	147	1	molecular	molecular	ADJ
ecletica-1308	147	2	electrostatic	electrostatic	ADJ
ecletica-1308	147	3	potential	potential	ADJ
ecletica-1308	147	4	map	map	NOUN
ecletica-1308	147	5	of	of	ADP
ecletica-1308	147	6	the	the	DET
ecletica-1308	147	7	title	title	NOUN
ecletica-1308	147	8	molecule	molecule	NOUN
ecletica-1308	147	9	.	.	PUNCT
ecletica-1308	148	1	source	source	NOUN
ecletica-1308	148	2	:	:	PUNCT
ecletica-1308	148	3	elaborated	elaborate	VERB
ecletica-1308	148	4	by	by	ADP
ecletica-1308	148	5	the	the	DET
ecletica-1308	148	6	authors	author	NOUN
ecletica-1308	148	7	.	.	PUNCT
ecletica-1308	149	1	isosurface	isosurface	PROPN
ecletica-1308	149	2	maps	map	NOUN
ecletica-1308	149	3	were	be	AUX
ecletica-1308	149	4	rendered	render	VERB
ecletica-1308	149	5	by	by	ADP
ecletica-1308	149	6	visual	visual	ADJ
ecletica-1308	149	7	molecular	molecular	ADJ
ecletica-1308	149	8	dynamic	dynamic	ADJ
ecletica-1308	149	9	(	(	PUNCT
ecletica-1308	149	10	vmd	vmd	PROPN
ecletica-1308	149	11	)	)	PUNCT
ecletica-1308	149	12	1.9.3	1.9.3	PROPN
ecletica-1308	149	13	program	program	NOUN
ecletica-1308	149	14	based	base	VERB
ecletica-1308	149	15	on	on	ADP
ecletica-1308	149	16	the	the	DET
ecletica-1308	149	17	outputs	output	NOUN
ecletica-1308	149	18	of	of	ADP
ecletica-1308	149	19	multiwfn	multiwfn	PROPN
ecletica-1308	149	20	analyzer	analyzer	PROPN
ecletica-1308	149	21	.	.	PUNCT
ecletica-1308	150	1	figure	figure	NOUN
ecletica-1308	150	2	4	4	NUM
ecletica-1308	150	3	.	.	PUNCT
ecletica-1308	151	1	density	density	NOUN
ecletica-1308	151	2	of	of	ADP
ecletica-1308	151	3	states	state	NOUN
ecletica-1308	151	4	plot	plot	NOUN
ecletica-1308	151	5	for	for	ADP
ecletica-1308	151	6	ddt	ddt	PROPN
ecletica-1308	151	7	.	.	PROPN
ecletica-1308	151	8	source	source	NOUN
ecletica-1308	151	9	:	:	PUNCT
ecletica-1308	151	10	elaborated	elaborate	VERB
ecletica-1308	151	11	by	by	ADP
ecletica-1308	151	12	the	the	DET
ecletica-1308	151	13	authors	author	NOUN
ecletica-1308	151	14	,	,	PUNCT
ecletica-1308	151	15	plotted	plot	VERB
ecletica-1308	151	16	using	use	VERB
ecletica-1308	151	17	multiwfn	multiwfn	PROPN
ecletica-1308	151	18	analyzer	analyzer	NOUN
ecletica-1308	151	19	software	software	NOUN
ecletica-1308	151	20	.	.	PUNCT
ecletica-1308	152	1	https://revista.iq.unesp.br/index.php/ecletica	https://revista.iq.unesp.br/index.php/ecletica	PROPN
ecletica-1308	152	2	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	NUM
ecletica-1308	152	3	original	original	ADJ
ecletica-1308	152	4	article	article	NOUN
ecletica-1308	152	5	revista.iq.unesp.br	revista.iq.unesp.br	PROPN
ecletica-1308	152	6	47	47	NUM
ecletica-1308	152	7	eclética	eclética	PROPN
ecletica-1308	152	8	química	química	PROPN
ecletica-1308	152	9	journal	journal	PROPN
ecletica-1308	152	10	,	,	PUNCT
ecletica-1308	152	11	vol	vol	NOUN
ecletica-1308	152	12	.	.	PROPN
ecletica-1308	152	13	47	47	NUM
ecletica-1308	152	14	,	,	PUNCT
ecletica-1308	152	15	n.	n.	NOUN
ecletica-1308	152	16	3	3	NUM
ecletica-1308	152	17	,	,	PUNCT
ecletica-1308	152	18	2022	2022	NUM
ecletica-1308	152	19	,	,	PUNCT
ecletica-1308	152	20	39	39	NUM
ecletica-1308	152	21	-	-	SYM
ecletica-1308	152	22	52	52	NUM
ecletica-1308	152	23	issn	issn	NOUN
ecletica-1308	152	24	:	:	PUNCT
ecletica-1308	152	25	1678	1678	NUM
ecletica-1308	152	26	-	-	SYM
ecletica-1308	152	27	4618	4618	NUM
ecletica-1308	152	28	doi	doi	NOUN
ecletica-1308	152	29	:	:	PUNCT
ecletica-1308	152	30	10.26850/1678	10.26850/1678	NUM
ecletica-1308	152	31	-	-	SYM
ecletica-1308	152	32	4618eqj.v47.3.2022.p39	4618eqj.v47.3.2022.p39	NUM
ecletica-1308	152	33	-	-	NUM
ecletica-1308	152	34	52	52	NUM
ecletica-1308	152	35	3.8	3.8	NUM
ecletica-1308	152	36	nonlinear	nonlinear	ADJ
ecletica-1308	152	37	optics	optic	NOUN
ecletica-1308	152	38	nonlinear	nonlinear	ADJ
ecletica-1308	152	39	response	response	NOUN
ecletica-1308	152	40	of	of	ADP
ecletica-1308	152	41	properties	property	NOUN
ecletica-1308	152	42	like	like	ADP
ecletica-1308	152	43	amplitude	amplitude	NOUN
ecletica-1308	152	44	,	,	PUNCT
ecletica-1308	152	45	phase	phase	NOUN
ecletica-1308	152	46	,	,	PUNCT
ecletica-1308	152	47	frequency	frequency	NOUN
ecletica-1308	152	48	and	and	CCONJ
ecletica-1308	152	49	other	other	ADJ
ecletica-1308	152	50	propagation	propagation	NOUN
ecletica-1308	152	51	features	feature	NOUN
ecletica-1308	152	52	of	of	ADP
ecletica-1308	152	53	incident	incident	NOUN
ecletica-1308	152	54	fields	field	NOUN
ecletica-1308	152	55	were	be	AUX
ecletica-1308	152	56	clearly	clearly	ADV
ecletica-1308	152	57	explained	explain	VERB
ecletica-1308	152	58	by	by	ADP
ecletica-1308	152	59	nonlinear	nonlinear	ADJ
ecletica-1308	152	60	optics	optic	NOUN
ecletica-1308	152	61	.	.	PUNCT
ecletica-1308	153	1	the	the	DET
ecletica-1308	153	2	interaction	interaction	NOUN
ecletica-1308	153	3	of	of	ADP
ecletica-1308	153	4	applied	apply	VERB
ecletica-1308	153	5	electromagnetic	electromagnetic	ADJ
ecletica-1308	153	6	radiation	radiation	NOUN
ecletica-1308	153	7	to	to	PART
ecletica-1308	153	8	produce	produce	VERB
ecletica-1308	153	9	new	new	ADJ
ecletica-1308	153	10	fields	field	NOUN
ecletica-1308	153	11	form	form	NOUN
ecletica-1308	153	12	incidents	incident	NOUN
ecletica-1308	153	13	one	one	NUM
ecletica-1308	153	14	coins	coin	NOUN
ecletica-1308	153	15	the	the	DET
ecletica-1308	153	16	term	term	NOUN
ecletica-1308	153	17	nonlinear	nonlinear	ADJ
ecletica-1308	153	18	optical	optical	ADJ
ecletica-1308	153	19	effects	effect	NOUN
ecletica-1308	153	20	(	(	PUNCT
ecletica-1308	153	21	ray	ray	NOUN
ecletica-1308	153	22	,	,	PUNCT
ecletica-1308	153	23	2010	2010	NUM
ecletica-1308	153	24	)	)	PUNCT
ecletica-1308	153	25	.	.	PUNCT
ecletica-1308	154	1	the	the	DET
ecletica-1308	154	2	growth	growth	NOUN
ecletica-1308	154	3	of	of	ADP
ecletica-1308	154	4	nonlinear	nonlinear	ADJ
ecletica-1308	154	5	optical	optical	ADJ
ecletica-1308	154	6	materials	material	NOUN
ecletica-1308	154	7	has	have	AUX
ecletica-1308	154	8	attracted	attract	VERB
ecletica-1308	154	9	important	important	ADJ
ecletica-1308	154	10	attention	attention	NOUN
ecletica-1308	154	11	in	in	ADP
ecletica-1308	154	12	fundamental	fundamental	ADJ
ecletica-1308	154	13	and	and	CCONJ
ecletica-1308	154	14	applied	applied	ADJ
ecletica-1308	154	15	research	research	NOUN
ecletica-1308	154	16	.	.	PUNCT
ecletica-1308	155	1	nonlinear	nonlinear	ADJ
ecletica-1308	155	2	optical	optical	ADJ
ecletica-1308	155	3	materials	material	NOUN
ecletica-1308	155	4	have	have	VERB
ecletica-1308	155	5	vast	vast	ADJ
ecletica-1308	155	6	applications	application	NOUN
ecletica-1308	155	7	in	in	ADP
ecletica-1308	155	8	technologies	technology	NOUN
ecletica-1308	155	9	such	such	ADJ
ecletica-1308	155	10	as	as	ADP
ecletica-1308	155	11	in	in	ADP
ecletica-1308	155	12	the	the	DET
ecletica-1308	155	13	design	design	NOUN
ecletica-1308	155	14	of	of	ADP
ecletica-1308	155	15	information	information	NOUN
ecletica-1308	155	16	storage	storage	NOUN
ecletica-1308	155	17	,	,	PUNCT
ecletica-1308	155	18	processing	processing	NOUN
ecletica-1308	155	19	of	of	ADP
ecletica-1308	155	20	signal	signal	NOUN
ecletica-1308	155	21	,	,	PUNCT
ecletica-1308	155	22	switching	switching	NOUN
ecletica-1308	155	23	of	of	ADP
ecletica-1308	155	24	optical	optical	ADJ
ecletica-1308	155	25	and	and	CCONJ
ecletica-1308	155	26	design	design	NOUN
ecletica-1308	155	27	of	of	ADP
ecletica-1308	155	28	optoelectronic	optoelectronic	ADJ
ecletica-1308	155	29	devices	device	NOUN
ecletica-1308	155	30	in	in	ADP
ecletica-1308	155	31	modern	modern	ADJ
ecletica-1308	155	32	communication	communication	NOUN
ecletica-1308	155	33	technology	technology	NOUN
ecletica-1308	155	34	(	(	PUNCT
ecletica-1308	155	35	y.	y.	PROPN
ecletica-1308	155	36	zhang	zhang	PROPN
ecletica-1308	155	37	and	and	CCONJ
ecletica-1308	155	38	wang	wang	PROPN
ecletica-1308	155	39	,	,	PUNCT
ecletica-1308	155	40	2017	2017	NUM
ecletica-1308	155	41	)	)	PUNCT
ecletica-1308	155	42	.	.	PUNCT
ecletica-1308	156	1	highly	highly	ADV
ecletica-1308	156	2	delocalized	delocalize	VERB
ecletica-1308	156	3	𝜋	𝜋	NOUN
ecletica-1308	156	4	−	−	NOUN
ecletica-1308	156	5	electron	electron	NOUN
ecletica-1308	156	6	parts	part	NOUN
ecletica-1308	156	7	in	in	ADP
ecletica-1308	156	8	a	a	DET
ecletica-1308	156	9	molecule	molecule	NOUN
ecletica-1308	156	10	and	and	CCONJ
ecletica-1308	156	11	also	also	ADV
ecletica-1308	156	12	high	high	ADJ
ecletica-1308	156	13	electron	electron	NOUN
ecletica-1308	156	14	donors	donor	NOUN
ecletica-1308	156	15	and	and	CCONJ
ecletica-1308	156	16	acceptors	acceptor	NOUN
ecletica-1308	156	17	containing	contain	VERB
ecletica-1308	156	18	organic	organic	ADJ
ecletica-1308	156	19	materials	material	NOUN
ecletica-1308	156	20	are	be	AUX
ecletica-1308	156	21	very	very	ADV
ecletica-1308	156	22	good	good	ADJ
ecletica-1308	156	23	sources	source	NOUN
ecletica-1308	156	24	of	of	ADP
ecletica-1308	156	25	nonlinear	nonlinear	ADJ
ecletica-1308	156	26	optical	optical	ADJ
ecletica-1308	156	27	materials	material	NOUN
ecletica-1308	156	28	(	(	PUNCT
ecletica-1308	156	29	prasad	prasad	NOUN
ecletica-1308	156	30	and	and	CCONJ
ecletica-1308	156	31	ulrich	ulrich	PROPN
ecletica-1308	156	32	,	,	PUNCT
ecletica-1308	156	33	2012	2012	NUM
ecletica-1308	156	34	)	)	PUNCT
ecletica-1308	156	35	.	.	PUNCT
ecletica-1308	157	1	taylor	taylor	PROPN
ecletica-1308	157	2	’s	’s	PART
ecletica-1308	157	3	series	series	PROPN
ecletica-1308	157	4	expansion	expansion	NOUN
ecletica-1308	157	5	of	of	ADP
ecletica-1308	157	6	the	the	DET
ecletica-1308	157	7	total	total	ADJ
ecletica-1308	157	8	dipole	dipole	NOUN
ecletica-1308	157	9	moment	moment	NOUN
ecletica-1308	157	10	,	,	PUNCT
ecletica-1308	157	11	𝜇𝑡𝑜𝑡	𝜇𝑡𝑜𝑡	ADJ
ecletica-1308	157	12	induced	induce	VERB
ecletica-1308	157	13	by	by	ADP
ecletica-1308	157	14	the	the	DET
ecletica-1308	157	15	field	field	NOUN
ecletica-1308	157	16	is	be	AUX
ecletica-1308	157	17	used	use	VERB
ecletica-1308	157	18	to	to	PART
ecletica-1308	157	19	present	present	VERB
ecletica-1308	157	20	the	the	DET
ecletica-1308	157	21	nlo	nlo	PROPN
ecletica-1308	157	22	response	response	NOUN
ecletica-1308	157	23	of	of	ADP
ecletica-1308	157	24	an	an	DET
ecletica-1308	157	25	isolated	isolated	ADJ
ecletica-1308	157	26	molecule	molecule	NOUN
ecletica-1308	157	27	in	in	ADP
ecletica-1308	157	28	an	an	DET
ecletica-1308	157	29	electric	electric	ADJ
ecletica-1308	157	30	field	field	NOUN
ecletica-1308	157	31	(	(	PUNCT
ecletica-1308	157	32	𝜔	𝜔	NOUN
ecletica-1308	157	33	)	)	PUNCT
ecletica-1308	157	34	eq	eq	NOUN
ecletica-1308	157	35	.	.	PROPN
ecletica-1308	158	1	2	2	X
ecletica-1308	158	2	.	.	X
ecletica-1308	158	3	𝜇𝑖(𝐸𝑖	𝜇𝑖(𝐸𝑖	NOUN
ecletica-1308	158	4	)	)	PUNCT
ecletica-1308	159	1	=	=	NOUN
ecletica-1308	159	2	𝜇𝑖	𝜇𝑖	ADP
ecletica-1308	159	3	+	+	CCONJ
ecletica-1308	159	4	𝑎𝑖𝑗𝐸𝑗	𝑎𝑖𝑗𝐸𝑗	ADJ
ecletica-1308	160	1	+	+	NOUN
ecletica-1308	160	2	1	1	NUM
ecletica-1308	160	3	2	2	NUM
ecletica-1308	160	4	!	!	PUNCT
ecletica-1308	161	1	𝛽𝑖𝑗𝑘𝐸𝑗𝐸𝑘	𝛽𝑖𝑗𝑘𝐸𝑗𝐸𝑘	ADV
ecletica-1308	161	2	+	+	CCONJ
ecletica-1308	161	3	1	1	NUM
ecletica-1308	161	4	3	3	NUM
ecletica-1308	161	5	!	!	PUNCT
ecletica-1308	162	1	𝛾𝑖𝑗𝑘𝑙𝐸𝑗𝐸𝑘𝐸𝑙	𝛾𝑖𝑗𝑘𝑙𝐸𝑗𝐸𝑘𝐸𝑙	NOUN
ecletica-1308	162	2	+	+	CCONJ
ecletica-1308	162	3	⋯	⋯	PROPN
ecletica-1308	162	4	(	(	PUNCT
ecletica-1308	162	5	2	2	NUM
ecletica-1308	162	6	)	)	PUNCT
ecletica-1308	162	7	where	where	SCONJ
ecletica-1308	162	8	,	,	PUNCT
ecletica-1308	162	9	𝐸𝑖	𝐸𝑖	PROPN
ecletica-1308	162	10	is	be	AUX
ecletica-1308	162	11	the	the	DET
ecletica-1308	162	12	homogenous	homogenous	ADJ
ecletica-1308	162	13	electric	electric	ADJ
ecletica-1308	162	14	field	field	NOUN
ecletica-1308	162	15	,	,	PUNCT
ecletica-1308	162	16	𝜇𝑖(𝐸	𝜇𝑖(𝐸	PROPN
ecletica-1308	162	17	)	)	PUNCT
ecletica-1308	162	18	is	be	AUX
ecletica-1308	162	19	known	know	VERB
ecletica-1308	162	20	as	as	ADP
ecletica-1308	162	21	the	the	DET
ecletica-1308	162	22	dipole	dipole	NOUN
ecletica-1308	162	23	moment	moment	NOUN
ecletica-1308	162	24	in	in	ADP
ecletica-1308	162	25	an	an	DET
ecletica-1308	162	26	electric	electric	ADJ
ecletica-1308	162	27	field	field	NOUN
ecletica-1308	162	28	,	,	PUNCT
ecletica-1308	162	29	𝜇𝑖	𝜇𝑖	ADP
ecletica-1308	162	30	is	be	AUX
ecletica-1308	162	31	refers	refer	VERB
ecletica-1308	162	32	to	to	ADP
ecletica-1308	162	33	dipole	dipole	NOUN
ecletica-1308	162	34	moments	moment	NOUN
ecletica-1308	162	35	at	at	ADP
ecletica-1308	162	36	zero	zero	NUM
ecletica-1308	162	37	field	field	NOUN
ecletica-1308	162	38	,	,	PUNCT
ecletica-1308	162	39	𝛼𝑖𝑗	𝛼𝑖𝑗	NOUN
ecletica-1308	162	40	,	,	PUNCT
ecletica-1308	162	41	𝛽𝑖𝑗𝑘	𝛽𝑖𝑗𝑘	ADV
ecletica-1308	162	42	,	,	PUNCT
ecletica-1308	162	43	𝛾𝑖𝑗𝑘𝑙	𝛾𝑖𝑗𝑘𝑙	PROPN
ecletica-1308	162	44	are	be	AUX
ecletica-1308	162	45	the	the	DET
ecletica-1308	162	46	polarizability	polarizability	NOUN
ecletica-1308	162	47	tensor	tensor	NOUN
ecletica-1308	162	48	component	component	NOUN
ecletica-1308	162	49	,	,	PUNCT
ecletica-1308	162	50	first	first	ADJ
ecletica-1308	162	51	-	-	PUNCT
ecletica-1308	162	52	order	order	NOUN
ecletica-1308	162	53	hyperpolarizability	hyperpolarizability	NOUN
ecletica-1308	162	54	component	component	NOUN
ecletica-1308	162	55	,	,	PUNCT
ecletica-1308	162	56	and	and	CCONJ
ecletica-1308	162	57	second	second	ADJ
ecletica-1308	162	58	-	-	PUNCT
ecletica-1308	162	59	order	order	NOUN
ecletica-1308	162	60	hyperpolarizability	hyperpolarizability	NOUN
ecletica-1308	162	61	component	component	NOUN
ecletica-1308	162	62	respectively	respectively	ADV
ecletica-1308	162	63	.	.	PUNCT
ecletica-1308	163	1	using	use	VERB
ecletica-1308	163	2	the	the	DET
ecletica-1308	163	3	x	x	NOUN
ecletica-1308	163	4	,	,	PUNCT
ecletica-1308	163	5	y	y	PROPN
ecletica-1308	163	6	,	,	PUNCT
ecletica-1308	163	7	and	and	CCONJ
ecletica-1308	163	8	z	z	NOUN
ecletica-1308	163	9	components	component	NOUN
ecletica-1308	163	10	,	,	PUNCT
ecletica-1308	163	11	electric	electric	ADJ
ecletica-1308	163	12	dipole	dipole	NOUN
ecletica-1308	163	13	moment	moment	NOUN
ecletica-1308	163	14	(	(	PUNCT
ecletica-1308	163	15	𝜇	𝜇	NOUN
ecletica-1308	163	16	)	)	PUNCT
ecletica-1308	163	17	(	(	PUNCT
ecletica-1308	163	18	eq	eq	NOUN
ecletica-1308	163	19	.	.	NOUN
ecletica-1308	163	20	3	3	NUM
ecletica-1308	163	21	)	)	PUNCT
ecletica-1308	163	22	and	and	CCONJ
ecletica-1308	163	23	the	the	DET
ecletica-1308	163	24	average	average	ADJ
ecletica-1308	163	25	polarizability	polarizability	NOUN
ecletica-1308	163	26	(	(	PUNCT
ecletica-1308	163	27	𝛼𝑡𝑜𝑡	𝛼𝑡𝑜𝑡	NOUN
ecletica-1308	163	28	)	)	PUNCT
ecletica-1308	163	29	(	(	PUNCT
ecletica-1308	163	30	eq	eq	NOUN
ecletica-1308	163	31	.	.	NOUN
ecletica-1308	163	32	4	4	NUM
ecletica-1308	163	33	)	)	PUNCT
ecletica-1308	163	34	can	can	AUX
ecletica-1308	163	35	be	be	AUX
ecletica-1308	163	36	obtained	obtain	VERB
ecletica-1308	163	37	as	as	ADP
ecletica-1308	163	38	:	:	PUNCT
ecletica-1308	163	39	𝜇	𝜇	X
ecletica-1308	163	40	=	=	X
ecletica-1308	163	41	√(𝜇𝑥	√(𝜇𝑥	ADV
ecletica-1308	163	42	2	2	NUM
ecletica-1308	163	43	+	+	CCONJ
ecletica-1308	163	44	𝜇𝑦	𝜇𝑦	ADV
ecletica-1308	163	45	2	2	NUM
ecletica-1308	163	46	+	+	CCONJ
ecletica-1308	163	47	𝜇𝑧	𝜇𝑧	ADP
ecletica-1308	163	48	2	2	NUM
ecletica-1308	163	49	(	(	PUNCT
ecletica-1308	163	50	3	3	NUM
ecletica-1308	163	51	)	)	PUNCT
ecletica-1308	163	52	𝛼𝑡𝑜𝑡	𝛼𝑡𝑜𝑡	NOUN
ecletica-1308	163	53	=	=	SYM
ecletica-1308	163	54	𝛼𝑥𝑥+𝛼𝑦𝑦+𝛼𝑧𝑧	𝛼𝑥𝑥+𝛼𝑦𝑦+𝛼𝑧𝑧	PROPN
ecletica-1308	163	55	3	3	NUM
ecletica-1308	163	56	(	(	PUNCT
ecletica-1308	163	57	4	4	NUM
ecletica-1308	163	58	)	)	PUNCT
ecletica-1308	163	59	anisotropy	anisotropy	NOUN
ecletica-1308	163	60	of	of	ADP
ecletica-1308	163	61	polarizability	polarizability	NOUN
ecletica-1308	163	62	,	,	PUNCT
ecletica-1308	163	63	eq	eq	NOUN
ecletica-1308	163	64	.	.	PROPN
ecletica-1308	163	65	5	5	X
ecletica-1308	163	66	.	.	PUNCT
ecletica-1308	164	1	∆𝛼	∆𝛼	NOUN
ecletica-1308	164	2	=	=	SYM
ecletica-1308	164	3	2	2	NUM
ecletica-1308	164	4	–	–	SYM
ecletica-1308	164	5	1	1	NUM
ecletica-1308	164	6	2⁄	2⁄	NUM
ecletica-1308	165	1	[	[	X
ecletica-1308	165	2	(	(	PUNCT
ecletica-1308	165	3	𝛼𝑥𝑥	𝛼𝑥𝑥	PROPN
ecletica-1308	165	4	−	−	NOUN
ecletica-1308	165	5	𝛼𝑦𝑦	𝛼𝑦𝑦	VERB
ecletica-1308	165	6	)	)	PUNCT
ecletica-1308	165	7	2	2	NUM
ecletica-1308	166	1	+	+	CCONJ
ecletica-1308	166	2	(	(	PUNCT
ecletica-1308	166	3	𝛼𝑦𝑦	𝛼𝑦𝑦	VERB
ecletica-1308	166	4	−	−	PROPN
ecletica-1308	166	5	𝛼𝑧𝑧	𝛼𝑧𝑧	PROPN
ecletica-1308	166	6	)	)	PUNCT
ecletica-1308	166	7	2	2	NUM
ecletica-1308	167	1	+	+	CCONJ
ecletica-1308	167	2	(	(	PUNCT
ecletica-1308	167	3	𝛼𝑧𝑧	𝛼𝑧𝑧	ADP
ecletica-1308	167	4	−	−	PROPN
ecletica-1308	167	5	𝛼𝑥𝑥)2	𝛼𝑥𝑥)2	PROPN
ecletica-1308	167	6	]	]	X
ecletica-1308	167	7	1	1	NUM
ecletica-1308	167	8	2⁄	2⁄	NUM
ecletica-1308	167	9	(	(	PUNCT
ecletica-1308	167	10	5	5	NUM
ecletica-1308	167	11	)	)	PUNCT
ecletica-1308	167	12	the	the	DET
ecletica-1308	167	13	first	first	ADJ
ecletica-1308	167	14	order	order	NOUN
ecletica-1308	167	15	polarizability	polarizability	NOUN
ecletica-1308	167	16	(	(	PUNCT
ecletica-1308	167	17	𝛽𝑖𝑗𝑘	𝛽𝑖𝑗𝑘	ADV
ecletica-1308	167	18	)	)	PUNCT
ecletica-1308	167	19	is	be	AUX
ecletica-1308	167	20	a	a	DET
ecletica-1308	167	21	3rd	3rd	ADJ
ecletica-1308	167	22	rank	rank	NOUN
ecletica-1308	167	23	tensor	tensor	NOUN
ecletica-1308	167	24	(	(	PUNCT
ecletica-1308	167	25	3	3	NUM
ecletica-1308	167	26	×	×	NOUN
ecletica-1308	167	27	3	3	NUM
ecletica-1308	167	28	×	×	NOUN
ecletica-1308	167	29	3	3	NUM
ecletica-1308	167	30	matrix	matrix	NOUN
ecletica-1308	167	31	)	)	PUNCT
ecletica-1308	167	32	.	.	PUNCT
ecletica-1308	168	1	the	the	DET
ecletica-1308	168	2	magnitude	magnitude	NOUN
ecletica-1308	168	3	of	of	ADP
ecletica-1308	168	4	the	the	DET
ecletica-1308	168	5	first	first	ADJ
ecletica-1308	168	6	order	order	NOUN
ecletica-1308	168	7	hyperpolarizability	hyperpolarizability	NOUN
ecletica-1308	168	8	i	i	PRON
ecletica-1308	168	9	is	be	AUX
ecletica-1308	168	10	calculated	calculate	VERB
ecletica-1308	168	11	using	use	VERB
ecletica-1308	168	12	the	the	DET
ecletica-1308	168	13	eq	eq	NOUN
ecletica-1308	168	14	.	.	PROPN
ecletica-1308	168	15	6	6	NUM
ecletica-1308	168	16	.	.	X
ecletica-1308	168	17	𝛽𝑡𝑜𝑡	𝛽𝑡𝑜𝑡	PROPN
ecletica-1308	168	18	=	=	SYM
ecletica-1308	168	19	√𝛽1	√𝛽1	PROPN
ecletica-1308	168	20	2	2	NUM
ecletica-1308	168	21	+	+	CCONJ
ecletica-1308	168	22	𝛽2	𝛽2	ADJ
ecletica-1308	168	23	2	2	NUM
ecletica-1308	168	24	+	+	NUM
ecletica-1308	168	25	𝛽3	𝛽3	NOUN
ecletica-1308	168	26	2	2	NUM
ecletica-1308	168	27	(	(	PUNCT
ecletica-1308	168	28	6	6	NUM
ecletica-1308	168	29	)	)	PUNCT
ecletica-1308	168	30	where	where	SCONJ
ecletica-1308	168	31	,	,	PUNCT
ecletica-1308	168	32	beta	beta	NOUN
ecletica-1308	168	33	is	be	AUX
ecletica-1308	168	34	given	give	VERB
ecletica-1308	168	35	by	by	ADP
ecletica-1308	168	36	eq	eq	ADJ
ecletica-1308	168	37	.	.	PROPN
ecletica-1308	168	38	7	7	NUM
ecletica-1308	168	39	:	:	PUNCT
ecletica-1308	168	40	𝛽𝑖	𝛽𝑖	VERB
ecletica-1308	168	41	=	=	NOUN
ecletica-1308	168	42	1	1	NUM
ecletica-1308	168	43	3	3	NUM
ecletica-1308	168	44	∑	∑	PUNCT
ecletica-1308	168	45	(	(	PUNCT
ecletica-1308	168	46	𝛽𝑖𝑗𝑗	𝛽𝑖𝑗𝑗	X
ecletica-1308	168	47	+	+	NUM
ecletica-1308	168	48	𝛽𝑗𝑖𝑗	𝛽𝑗𝑖𝑗	NOUN
ecletica-1308	168	49	+	+	CCONJ
ecletica-1308	168	50	𝛽𝑗𝑗𝑖)3	𝛽𝑗𝑗𝑖)3	NOUN
ecletica-1308	168	51	𝑗=1	𝑗=1	X
ecletica-1308	168	52	(	(	PUNCT
ecletica-1308	168	53	7	7	X
ecletica-1308	168	54	)	)	PUNCT
ecletica-1308	168	55	=	=	SYM
ecletica-1308	168	56	∑	∑	PUNCT
ecletica-1308	168	57	𝛽𝑖𝑗𝑗	𝛽𝑖𝑗𝑗	VERB
ecletica-1308	168	58	3	3	NUM
ecletica-1308	168	59	𝑗=1	𝑗=1	NOUN
ecletica-1308	168	60	here	here	ADV
ecletica-1308	168	61	i	i	PRON
ecletica-1308	168	62	,	,	PUNCT
ecletica-1308	168	63	j	j	PROPN
ecletica-1308	168	64	=	=	SYM
ecletica-1308	168	65	x	x	PROPN
ecletica-1308	168	66	,	,	PUNCT
ecletica-1308	168	67	y	y	PROPN
ecletica-1308	168	68	,	,	PUNCT
ecletica-1308	168	69	and	and	CCONJ
ecletica-1308	168	70	z.	z.	PROPN
ecletica-1308	168	71	and	and	CCONJ
ecletica-1308	168	72	the	the	DET
ecletica-1308	168	73	final	final	ADJ
ecletica-1308	168	74	form	form	NOUN
ecletica-1308	168	75	resulting	result	VERB
ecletica-1308	168	76	from	from	ADP
ecletica-1308	168	77	kleinman	kleinman	PROPN
ecletica-1308	168	78	symmetry	symmetry	PROPN
ecletica-1308	168	79	(	(	PUNCT
ecletica-1308	168	80	isborn	isborn	ADV
ecletica-1308	168	81	et	et	PROPN
ecletica-1308	168	82	al	al	PROPN
ecletica-1308	168	83	,	,	PUNCT
ecletica-1308	168	84	2007	2007	NUM
ecletica-1308	168	85	)	)	PUNCT
ecletica-1308	168	86	.	.	PUNCT
ecletica-1308	169	1	the	the	DET
ecletica-1308	169	2	calculations	calculation	NOUN
ecletica-1308	169	3	were	be	AUX
ecletica-1308	169	4	carried	carry	VERB
ecletica-1308	169	5	out	out	ADP
ecletica-1308	169	6	by	by	ADP
ecletica-1308	169	7	incorporating	incorporate	VERB
ecletica-1308	169	8	polar	polar	ADJ
ecletica-1308	169	9	keyword	keyword	NOUN
ecletica-1308	169	10	and	and	CCONJ
ecletica-1308	169	11	b3lyp	b3lyp	NOUN
ecletica-1308	169	12	functional	functional	ADJ
ecletica-1308	169	13	and	and	CCONJ
ecletica-1308	169	14	6	6	NUM
ecletica-1308	169	15	–	–	SYM
ecletica-1308	169	16	311	311	NUM
ecletica-1308	169	17	+	+	CCONJ
ecletica-1308	169	18	g(d	g(d	PROPN
ecletica-1308	169	19	)	)	PUNCT
ecletica-1308	169	20	basis	basis	NOUN
ecletica-1308	169	21	set	set	NOUN
ecletica-1308	169	22	and	and	CCONJ
ecletica-1308	169	23	the	the	DET
ecletica-1308	169	24	output	output	NOUN
ecletica-1308	169	25	was	be	AUX
ecletica-1308	169	26	loaded	load	VERB
ecletica-1308	169	27	lunching	lunching	NOUN
ecletica-1308	169	28	multiwave	multiwave	NOUN
ecletica-1308	169	29	function	function	NOUN
ecletica-1308	169	30	analyzer	analyzer	NOUN
ecletica-1308	169	31	where	where	SCONJ
ecletica-1308	169	32	the	the	DET
ecletica-1308	169	33	results	result	NOUN
ecletica-1308	169	34	obtained	obtain	VERB
ecletica-1308	169	35	and	and	CCONJ
ecletica-1308	169	36	presented	present	VERB
ecletica-1308	169	37	in	in	ADP
ecletica-1308	169	38	tab	tab	NOUN
ecletica-1308	169	39	.	.	PUNCT
ecletica-1308	170	1	6	6	NUM
ecletica-1308	170	2	.	.	NOUN
ecletica-1308	170	3	table	table	NOUN
ecletica-1308	170	4	6	6	NUM
ecletica-1308	170	5	.	.	PUNCT
ecletica-1308	171	1	the	the	DET
ecletica-1308	171	2	electric	electric	ADJ
ecletica-1308	171	3	dipole	dipole	NOUN
ecletica-1308	171	4	moment	moment	NOUN
ecletica-1308	171	5	(	(	PUNCT
ecletica-1308	171	6	𝜇	𝜇	NOUN
ecletica-1308	171	7	)	)	PUNCT
ecletica-1308	171	8	,	,	PUNCT
ecletica-1308	171	9	polarizability	polarizability	NOUN
ecletica-1308	171	10	(	(	PUNCT
ecletica-1308	171	11	∆𝛼	∆𝛼	PROPN
ecletica-1308	171	12	)	)	PUNCT
ecletica-1308	171	13	,	,	PUNCT
ecletica-1308	171	14	and	and	CCONJ
ecletica-1308	171	15	first	first	ADJ
ecletica-1308	171	16	order	order	NOUN
ecletica-1308	171	17	hyper	hyper	ADJ
ecletica-1308	171	18	polarizability	polarizability	NOUN
ecletica-1308	171	19	(	(	PUNCT
ecletica-1308	171	20	𝛽	𝛽	NOUN
ecletica-1308	171	21	)	)	PUNCT
ecletica-1308	171	22	of	of	ADP
ecletica-1308	171	23	reduced	reduce	VERB
ecletica-1308	171	24	compound	compound	NOUN
ecletica-1308	171	25	by	by	ADP
ecletica-1308	171	26	b3lyp/6	b3lyp/6	PROPN
ecletica-1308	171	27	-	-	PROPN
ecletica-1308	171	28	311+g(d	311+g(d	PROPN
ecletica-1308	171	29	,	,	PUNCT
ecletica-1308	171	30	p	p	NOUN
ecletica-1308	171	31	)	)	PUNCT
ecletica-1308	171	32	approach	approach	NOUN
ecletica-1308	171	33	and	and	CCONJ
ecletica-1308	171	34	multi	multi	ADJ
ecletica-1308	171	35	wave	wave	NOUN
ecletica-1308	171	36	function	function	NOUN
ecletica-1308	171	37	analyzer	analyzer	NOUN
ecletica-1308	171	38	.	.	PUNCT
ecletica-1308	172	1	parameter	parameter	PROPN
ecletica-1308	172	2	value	value	NOUN
ecletica-1308	172	3	μx	μx	NOUN
ecletica-1308	172	4	0.355	0.355	NUM
ecletica-1308	172	5	μy	μy	PROPN
ecletica-1308	172	6	–	–	PUNCT
ecletica-1308	172	7	0.204	0.204	NUM
ecletica-1308	172	8	μz	μz	ADP
ecletica-1308	172	9	–	–	PUNCT
ecletica-1308	172	10	0.002	0.002	NUM
ecletica-1308	172	11	μtotal	μtotal	NOUN
ecletica-1308	172	12	0.410	0.410	NUM
ecletica-1308	172	13	parameter	parameter	NOUN
ecletica-1308	172	14	value	value	NOUN
ecletica-1308	172	15	αxx	αxx	PROPN
ecletica-1308	172	16	171.175	171.175	NUM
ecletica-1308	172	17	αxy	αxy	NOUN
ecletica-1308	172	18	11.897	11.897	NUM
ecletica-1308	172	19	αyy	αyy	NUM
ecletica-1308	172	20	159.84	159.84	NUM
ecletica-1308	172	21	αxz	αxz	NOUN
ecletica-1308	172	22	0.811	0.811	NUM
ecletica-1308	172	23	αyz	αyz	NOUN
ecletica-1308	172	24	2.334	2.334	NUM
ecletica-1308	172	25	αzz	αzz	CCONJ
ecletica-1308	172	26	255.023	255.023	NUM
ecletica-1308	172	27	αtotal	αtotal	NOUN
ecletica-1308	172	28	88.786	88.786	NUM
ecletica-1308	172	29	∆μtotal	∆μtotal	ADJ
ecletica-1308	172	30	537.319	537.319	PROPN
ecletica-1308	172	31	parameter	parameter	NOUN
ecletica-1308	172	32	value	value	NOUN
ecletica-1308	172	33	βxxx	βxxx	NOUN
ecletica-1308	172	34	–	–	PUNCT
ecletica-1308	172	35	26.884	26.884	NUM
ecletica-1308	172	36	βxxy	βxxy	NOUN
ecletica-1308	172	37	–	–	PUNCT
ecletica-1308	172	38	11.862	11.862	NUM
ecletica-1308	172	39	βxyy	βxyy	ADJ
ecletica-1308	172	40	–	–	PUNCT
ecletica-1308	172	41	65.056	65.056	NUM
ecletica-1308	172	42	βyyy	βyyy	NOUN
ecletica-1308	172	43	–	–	PUNCT
ecletica-1308	172	44	165.703	165.703	NUM
ecletica-1308	172	45	βxxz	βxxz	NOUN
ecletica-1308	172	46	2.624	2.624	NUM
ecletica-1308	172	47	βxyz	βxyz	PROPN
ecletica-1308	172	48	17.599	17.599	NUM
ecletica-1308	172	49	βyyz	βyyz	VERB
ecletica-1308	172	50	52.314	52.314	NUM
ecletica-1308	172	51	βxzz	βxzz	NOUN
ecletica-1308	172	52	–	–	PUNCT
ecletica-1308	172	53	1355.432	1355.432	NUM
ecletica-1308	172	54	βyzz	βyzz	NOUN
ecletica-1308	172	55	–	–	PUNCT
ecletica-1308	172	56	355.432	355.432	NUM
ecletica-1308	172	57	βzzz	βzzz	NOUN
ecletica-1308	172	58	87.982	87.982	NUM
ecletica-1308	172	59	βtotal	βtotal	ADJ
ecletica-1308	172	60	597.706	597.706	NUM
ecletica-1308	172	61	source	source	NOUN
ecletica-1308	172	62	:	:	PUNCT
ecletica-1308	172	63	elaborated	elaborate	VERB
ecletica-1308	172	64	by	by	ADP
ecletica-1308	172	65	the	the	DET
ecletica-1308	172	66	authors	author	NOUN
ecletica-1308	172	67	,	,	PUNCT
ecletica-1308	172	68	calculated	calculate	VERB
ecletica-1308	172	69	using	use	VERB
ecletica-1308	172	70	b3lyp/6	b3lyp/6	PROPN
ecletica-1308	172	71	-	-	NOUN
ecletica-1308	172	72	311+g(d	311+g(d	PROPN
ecletica-1308	172	73	,	,	PUNCT
ecletica-1308	172	74	p	p	NOUN
ecletica-1308	172	75	)	)	PUNCT
ecletica-1308	172	76	and	and	CCONJ
ecletica-1308	172	77	multiwfn	multiwfn	PROPN
ecletica-1308	172	78	analyzer	analyzer	NOUN
ecletica-1308	172	79	.	.	PUNCT
ecletica-1308	173	1	3.9	3.9	NUM
ecletica-1308	173	2	molecular	molecular	ADJ
ecletica-1308	173	3	docking	docking	NOUN
ecletica-1308	173	4	studies	study	NOUN
ecletica-1308	173	5	molecular	molecular	ADJ
ecletica-1308	173	6	docking	docking	NOUN
ecletica-1308	173	7	studies	study	NOUN
ecletica-1308	173	8	were	be	AUX
ecletica-1308	173	9	carried	carry	VERB
ecletica-1308	173	10	out	out	ADP
ecletica-1308	173	11	using	use	VERB
ecletica-1308	173	12	human	human	ADJ
ecletica-1308	173	13	estrogen	estrogen	NOUN
ecletica-1308	173	14	receptor	receptor	NOUN
ecletica-1308	173	15	alpha	alpha	NOUN
ecletica-1308	173	16	for	for	ADP
ecletica-1308	173	17	human	human	ADJ
ecletica-1308	173	18	x	x	NOUN
ecletica-1308	173	19	-	-	NOUN
ecletica-1308	173	20	ray	ray	NOUN
ecletica-1308	173	21	https://revista.iq.unesp.br/index.php/ecletica	https://revista.iq.unesp.br/index.php/ecletica	PROPN
ecletica-1308	173	22	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	NUM
ecletica-1308	173	23	original	original	ADJ
ecletica-1308	173	24	article	article	NOUN
ecletica-1308	173	25	revista.iq.unesp.br	revista.iq.unesp.br	VERB
ecletica-1308	173	26	48	48	NUM
ecletica-1308	173	27	eclética	eclética	PROPN
ecletica-1308	173	28	química	química	PROPN
ecletica-1308	173	29	journal	journal	PROPN
ecletica-1308	173	30	,	,	PUNCT
ecletica-1308	173	31	vol	vol	NOUN
ecletica-1308	173	32	.	.	PROPN
ecletica-1308	174	1	47	47	NUM
ecletica-1308	174	2	,	,	PUNCT
ecletica-1308	174	3	n.	n.	NOUN
ecletica-1308	174	4	3	3	NUM
ecletica-1308	174	5	,	,	PUNCT
ecletica-1308	174	6	2022	2022	NUM
ecletica-1308	174	7	,	,	PUNCT
ecletica-1308	174	8	39	39	NUM
ecletica-1308	174	9	-	-	SYM
ecletica-1308	174	10	52	52	NUM
ecletica-1308	174	11	issn	issn	NOUN
ecletica-1308	174	12	:	:	PUNCT
ecletica-1308	174	13	1678	1678	NUM
ecletica-1308	174	14	-	-	SYM
ecletica-1308	174	15	4618	4618	NUM
ecletica-1308	174	16	doi	doi	NOUN
ecletica-1308	174	17	:	:	PUNCT
ecletica-1308	174	18	10.26850/1678	10.26850/1678	NUM
ecletica-1308	174	19	-	-	SYM
ecletica-1308	174	20	4618eqj.v47.3.2022.p39	4618eqj.v47.3.2022.p39	NUM
ecletica-1308	174	21	-	-	PUNCT
ecletica-1308	174	22	52	52	NUM
ecletica-1308	174	23	structures	structure	NOUN
ecletica-1308	174	24	(	(	PUNCT
ecletica-1308	174	25	1r5k	1r5k	NOUN
ecletica-1308	174	26	,	,	PUNCT
ecletica-1308	174	27	1err	1err	NUM
ecletica-1308	174	28	,	,	PUNCT
ecletica-1308	174	29	2bj4	2bj4	NUM
ecletica-1308	174	30	and	and	CCONJ
ecletica-1308	174	31	3ert	3ert	NUM
ecletica-1308	174	32	)	)	PUNCT
ecletica-1308	174	33	cocrystallized	cocrystallize	VERB
ecletica-1308	174	34	with	with	ADP
ecletica-1308	174	35	ddt	ddt	PROPN
ecletica-1308	174	36	.	.	PUNCT
ecletica-1308	175	1	the	the	DET
ecletica-1308	175	2	structure	structure	NOUN
ecletica-1308	175	3	of	of	ADP
ecletica-1308	175	4	the	the	DET
ecletica-1308	175	5	compound	compound	NOUN
ecletica-1308	175	6	was	be	AUX
ecletica-1308	175	7	drawn	draw	VERB
ecletica-1308	175	8	using	use	VERB
ecletica-1308	175	9	gassian	gassian	PROPN
ecletica-1308	175	10	09	09	NUM
ecletica-1308	175	11	(	(	PUNCT
ecletica-1308	175	12	glendening	glendene	VERB
ecletica-1308	175	13	et	et	PROPN
ecletica-1308	175	14	al	al	PROPN
ecletica-1308	175	15	.	.	PROPN
ecletica-1308	175	16	,	,	PUNCT
ecletica-1308	175	17	2018	2018	NUM
ecletica-1308	175	18	)	)	PUNCT
ecletica-1308	175	19	.	.	PUNCT
ecletica-1308	176	1	the	the	DET
ecletica-1308	176	2	optimize	optimize	NOUN
ecletica-1308	176	3	structure	structure	NOUN
ecletica-1308	176	4	of	of	ADP
ecletica-1308	176	5	the	the	DET
ecletica-1308	176	6	compound	compound	NOUN
ecletica-1308	176	7	was	be	AUX
ecletica-1308	176	8	use	use	NOUN
ecletica-1308	176	9	in	in	ADP
ecletica-1308	176	10	multiwfn	multiwfn	PROPN
ecletica-1308	176	11	(	(	PUNCT
ecletica-1308	176	12	lu	lu	PROPN
ecletica-1308	176	13	,	,	PUNCT
ecletica-1308	176	14	2017	2017	NUM
ecletica-1308	176	15	)	)	PUNCT
ecletica-1308	176	16	to	to	PART
ecletica-1308	176	17	invoke	invoke	VERB
ecletica-1308	176	18	the	the	DET
ecletica-1308	176	19	different	different	ADJ
ecletica-1308	176	20	atomic	atomic	ADJ
ecletica-1308	176	21	number	number	NOUN
ecletica-1308	176	22	in	in	ADP
ecletica-1308	176	23	order	order	NOUN
ecletica-1308	176	24	to	to	PART
ecletica-1308	176	25	know	know	VERB
ecletica-1308	176	26	the	the	DET
ecletica-1308	176	27	specific	specific	ADJ
ecletica-1308	176	28	atoms	atom	NOUN
ecletica-1308	176	29	that	that	PRON
ecletica-1308	176	30	interacted	interact	VERB
ecletica-1308	176	31	with	with	ADP
ecletica-1308	176	32	the	the	DET
ecletica-1308	176	33	deferent	deferent	ADJ
ecletica-1308	176	34	amino	amino	NOUN
ecletica-1308	176	35	acid	acid	NOUN
ecletica-1308	176	36	.	.	PUNCT
ecletica-1308	177	1	the	the	DET
ecletica-1308	177	2	main	main	ADJ
ecletica-1308	177	3	purpose	purpose	NOUN
ecletica-1308	177	4	of	of	ADP
ecletica-1308	177	5	molecular	molecular	ADJ
ecletica-1308	177	6	docking	docking	NOUN
ecletica-1308	177	7	is	be	AUX
ecletica-1308	177	8	to	to	PART
ecletica-1308	177	9	obtain	obtain	VERB
ecletica-1308	177	10	an	an	DET
ecletica-1308	177	11	optimized	optimize	VERB
ecletica-1308	177	12	conformation	conformation	NOUN
ecletica-1308	177	13	for	for	ADP
ecletica-1308	177	14	each	each	PRON
ecletica-1308	177	15	of	of	ADP
ecletica-1308	177	16	the	the	DET
ecletica-1308	177	17	drug	drug	NOUN
ecletica-1308	177	18	and	and	CCONJ
ecletica-1308	177	19	protein	protein	NOUN
ecletica-1308	177	20	with	with	ADP
ecletica-1308	177	21	relative	relative	ADJ
ecletica-1308	177	22	orientation	orientation	NOUN
ecletica-1308	177	23	between	between	ADP
ecletica-1308	177	24	them	they	PRON
ecletica-1308	177	25	such	such	ADJ
ecletica-1308	177	26	that	that	SCONJ
ecletica-1308	177	27	the	the	DET
ecletica-1308	177	28	free	free	ADJ
ecletica-1308	177	29	energy	energy	NOUN
ecletica-1308	177	30	of	of	ADP
ecletica-1308	177	31	the	the	DET
ecletica-1308	177	32	overall	overall	ADJ
ecletica-1308	177	33	system	system	NOUN
ecletica-1308	177	34	is	be	AUX
ecletica-1308	177	35	minimized	minimize	VERB
ecletica-1308	177	36	(	(	PUNCT
ecletica-1308	177	37	mascarenhas	mascarenha	NOUN
ecletica-1308	177	38	and	and	CCONJ
ecletica-1308	177	39	ghoshal	ghoshal	NOUN
ecletica-1308	177	40	,	,	PUNCT
ecletica-1308	177	41	2008	2008	NUM
ecletica-1308	177	42	)	)	PUNCT
ecletica-1308	177	43	.	.	PUNCT
ecletica-1308	178	1	it	it	PRON
ecletica-1308	178	2	is	be	AUX
ecletica-1308	178	3	a	a	DET
ecletica-1308	178	4	computational	computational	ADJ
ecletica-1308	178	5	tools	tool	NOUN
ecletica-1308	178	6	and	and	CCONJ
ecletica-1308	178	7	techniques	technique	NOUN
ecletica-1308	178	8	employed	employ	VERB
ecletica-1308	178	9	in	in	ADP
ecletica-1308	178	10	predicting	predict	VERB
ecletica-1308	178	11	and	and	CCONJ
ecletica-1308	178	12	evaluating	evaluate	VERB
ecletica-1308	178	13	the	the	DET
ecletica-1308	178	14	suitability	suitability	NOUN
ecletica-1308	178	15	of	of	ADP
ecletica-1308	178	16	the	the	DET
ecletica-1308	178	17	studied	study	VERB
ecletica-1308	178	18	compounds	compound	NOUN
ecletica-1308	178	19	as	as	ADP
ecletica-1308	178	20	drug	drug	NOUN
ecletica-1308	178	21	candidate	candidate	NOUN
ecletica-1308	178	22	.	.	PUNCT
ecletica-1308	179	1	it	it	PRON
ecletica-1308	179	2	is	be	AUX
ecletica-1308	179	3	a	a	DET
ecletica-1308	179	4	method	method	NOUN
ecletica-1308	179	5	that	that	PRON
ecletica-1308	179	6	analysis	analysis	NOUN
ecletica-1308	179	7	the	the	DET
ecletica-1308	179	8	orientation	orientation	NOUN
ecletica-1308	179	9	and	and	CCONJ
ecletica-1308	179	10	conformation	conformation	NOUN
ecletica-1308	179	11	of	of	ADP
ecletica-1308	179	12	molecules	molecule	NOUN
ecletica-1308	179	13	into	into	ADP
ecletica-1308	179	14	the	the	DET
ecletica-1308	179	15	binding	bind	VERB
ecletica-1308	179	16	site	site	NOUN
ecletica-1308	179	17	of	of	ADP
ecletica-1308	179	18	a	a	DET
ecletica-1308	179	19	macromolecular	macromolecular	NOUN
ecletica-1308	179	20	targe	targe	NOUN
ecletica-1308	179	21	.	.	PUNCT
ecletica-1308	180	1	toward	toward	ADP
ecletica-1308	180	2	this	this	DET
ecletica-1308	180	3	objective	objective	NOUN
ecletica-1308	180	4	,	,	PUNCT
ecletica-1308	180	5	comparative	comparative	ADJ
ecletica-1308	180	6	molecular	molecular	ADJ
ecletica-1308	180	7	docking	docking	NOUN
ecletica-1308	180	8	was	be	AUX
ecletica-1308	180	9	employed	employ	VERB
ecletica-1308	180	10	to	to	PART
ecletica-1308	180	11	study	study	VERB
ecletica-1308	180	12	the	the	DET
ecletica-1308	180	13	drug	drug	NOUN
ecletica-1308	180	14	delivery	delivery	NOUN
ecletica-1308	180	15	of	of	ADP
ecletica-1308	180	16	human	human	ADJ
ecletica-1308	180	17	estrogen	estrogen	NOUN
ecletica-1308	180	18	receptor	receptor	NOUN
ecletica-1308	180	19	alpha	alpha	NOUN
ecletica-1308	180	20	for	for	ADP
ecletica-1308	180	21	human	human	ADJ
ecletica-1308	180	22	x	x	NOUN
ecletica-1308	180	23	-	-	NOUN
ecletica-1308	180	24	ray	ray	NOUN
ecletica-1308	180	25	against	against	ADP
ecletica-1308	180	26	ddt	ddt	PROPN
ecletica-1308	180	27	.	.	PUNCT
ecletica-1308	181	1	the	the	DET
ecletica-1308	181	2	receptor	receptor	NOUN
ecletica-1308	181	3	proteins	protein	NOUN
ecletica-1308	181	4	were	be	AUX
ecletica-1308	181	5	prepared	prepare	VERB
ecletica-1308	181	6	by	by	ADP
ecletica-1308	181	7	removing	remove	VERB
ecletica-1308	181	8	water	water	NOUN
ecletica-1308	181	9	molecule	molecule	NOUN
ecletica-1308	181	10	,	,	PUNCT
ecletica-1308	181	11	adding	add	VERB
ecletica-1308	181	12	explicit	explicit	ADJ
ecletica-1308	181	13	hydrogens	hydrogen	NOUN
ecletica-1308	181	14	,	,	PUNCT
ecletica-1308	181	15	charges	charge	NOUN
ecletica-1308	181	16	and	and	CCONJ
ecletica-1308	181	17	correction	correction	NOUN
ecletica-1308	181	18	of	of	ADP
ecletica-1308	181	19	deformation	deformation	NOUN
ecletica-1308	181	20	in	in	ADP
ecletica-1308	181	21	amino	amino	NOUN
ecletica-1308	181	22	acid	acid	NOUN
ecletica-1308	181	23	sequence	sequence	NOUN
ecletica-1308	181	24	.	.	PUNCT
ecletica-1308	182	1	the	the	DET
ecletica-1308	182	2	active	active	ADJ
ecletica-1308	182	3	sites	site	NOUN
ecletica-1308	182	4	of	of	ADP
ecletica-1308	182	5	the	the	DET
ecletica-1308	182	6	receptor	receptor	NOUN
ecletica-1308	182	7	protein	protein	NOUN
ecletica-1308	182	8	were	be	AUX
ecletica-1308	182	9	predicted	predict	VERB
ecletica-1308	182	10	and	and	CCONJ
ecletica-1308	182	11	defined	define	VERB
ecletica-1308	182	12	based	base	VERB
ecletica-1308	182	13	on	on	ADP
ecletica-1308	182	14	the	the	DET
ecletica-1308	182	15	interaction	interaction	NOUN
ecletica-1308	182	16	of	of	ADP
ecletica-1308	182	17	the	the	DET
ecletica-1308	182	18	crystallographic	crystallographic	ADJ
ecletica-1308	182	19	ligand	ligand	NOUN
ecletica-1308	182	20	and	and	CCONJ
ecletica-1308	182	21	the	the	DET
ecletica-1308	182	22	complexes	complex	NOUN
ecletica-1308	182	23	with	with	ADP
ecletica-1308	182	24	the	the	DET
ecletica-1308	182	25	receptor	receptor	NOUN
ecletica-1308	182	26	molecules	molecule	NOUN
ecletica-1308	182	27	respectively	respectively	ADV
ecletica-1308	182	28	as	as	SCONJ
ecletica-1308	182	29	visualized	visualize	VERB
ecletica-1308	182	30	with	with	ADP
ecletica-1308	182	31	the	the	DET
ecletica-1308	182	32	discovery	discovery	PROPN
ecletica-1308	182	33	studio	studio	NOUN
ecletica-1308	182	34	visualizer	visualizer	NOUN
ecletica-1308	182	35	.	.	PUNCT
ecletica-1308	183	1	this	this	PRON
ecletica-1308	183	2	aims	aim	VERB
ecletica-1308	183	3	at	at	ADP
ecletica-1308	183	4	predicting	predict	VERB
ecletica-1308	183	5	the	the	DET
ecletica-1308	183	6	type	type	NOUN
ecletica-1308	183	7	of	of	ADP
ecletica-1308	183	8	interactions	interaction	NOUN
ecletica-1308	183	9	and	and	CCONJ
ecletica-1308	183	10	the	the	DET
ecletica-1308	183	11	docking	docking	NOUN
ecletica-1308	183	12	procedure	procedure	NOUN
ecletica-1308	183	13	also	also	ADV
ecletica-1308	183	14	aims	aim	VERB
ecletica-1308	183	15	to	to	PART
ecletica-1308	183	16	identify	identify	VERB
ecletica-1308	183	17	and	and	CCONJ
ecletica-1308	183	18	recognize	recognize	VERB
ecletica-1308	183	19	the	the	DET
ecletica-1308	183	20	correct	correct	ADJ
ecletica-1308	183	21	and	and	CCONJ
ecletica-1308	183	22	most	most	ADV
ecletica-1308	183	23	favorable	favorable	ADJ
ecletica-1308	183	24	binding	bind	VERB
ecletica-1308	183	25	poses	pose	NOUN
ecletica-1308	183	26	within	within	ADP
ecletica-1308	183	27	the	the	DET
ecletica-1308	183	28	binding	bind	VERB
ecletica-1308	183	29	site	site	NOUN
ecletica-1308	183	30	of	of	ADP
ecletica-1308	183	31	the	the	DET
ecletica-1308	183	32	studied	study	VERB
ecletica-1308	183	33	protein	protein	NOUN
ecletica-1308	183	34	(	(	PUNCT
ecletica-1308	183	35	pagadala	pagadala	NOUN
ecletica-1308	183	36	et	et	PROPN
ecletica-1308	183	37	al	al	PROPN
ecletica-1308	183	38	.	.	PROPN
ecletica-1308	183	39	,	,	PUNCT
ecletica-1308	183	40	2017	2017	NUM
ecletica-1308	183	41	)	)	PUNCT
ecletica-1308	183	42	.	.	PUNCT
ecletica-1308	184	1	from	from	ADP
ecletica-1308	184	2	these	these	DET
ecletica-1308	184	3	docking	docking	NOUN
ecletica-1308	184	4	results	result	NOUN
ecletica-1308	184	5	hydrogen	hydrogen	NOUN
ecletica-1308	184	6	bonding	bonding	NOUN
ecletica-1308	184	7	was	be	AUX
ecletica-1308	184	8	not	not	PART
ecletica-1308	184	9	the	the	DET
ecletica-1308	184	10	only	only	ADJ
ecletica-1308	184	11	bonding	bonding	NOUN
ecletica-1308	184	12	type	type	NOUN
ecletica-1308	184	13	that	that	PRON
ecletica-1308	184	14	exists	exist	VERB
ecletica-1308	184	15	in	in	ADP
ecletica-1308	184	16	the	the	DET
ecletica-1308	184	17	studied	study	VERB
ecletica-1308	184	18	compounds	compound	NOUN
ecletica-1308	184	19	,	,	PUNCT
ecletica-1308	184	20	other	other	ADJ
ecletica-1308	184	21	interaction	interaction	NOUN
ecletica-1308	184	22	like	like	ADP
ecletica-1308	184	23	unfavorable	unfavorable	ADJ
ecletica-1308	184	24	donor	donor	NOUN
ecletica-1308	184	25	–	–	PUNCT
ecletica-1308	184	26	donor	donor	NOUN
ecletica-1308	184	27	bond	bond	NOUN
ecletica-1308	184	28	,	,	PUNCT
ecletica-1308	184	29	pi	pi	NOUN
ecletica-1308	184	30	cation	cation	NOUN
ecletica-1308	184	31	,	,	PUNCT
ecletica-1308	184	32	pi	pi	PROPN
ecletica-1308	184	33	sigma	sigma	PROPN
ecletica-1308	184	34	,	,	PUNCT
ecletica-1308	184	35	pi	pi	NOUN
ecletica-1308	184	36	alkyl	alkyl	NOUN
ecletica-1308	184	37	,	,	PUNCT
ecletica-1308	184	38	salt	salt	NOUN
ecletica-1308	184	39	bridge	bridge	NOUN
ecletica-1308	184	40	and	and	CCONJ
ecletica-1308	184	41	other	other	ADJ
ecletica-1308	184	42	as	as	SCONJ
ecletica-1308	184	43	can	can	AUX
ecletica-1308	184	44	be	be	AUX
ecletica-1308	184	45	seen	see	VERB
ecletica-1308	184	46	in	in	ADP
ecletica-1308	184	47	2d	2d	NUM
ecletica-1308	184	48	and	and	CCONJ
ecletica-1308	184	49	3d	3d	NUM
ecletica-1308	184	50	plots	plot	NOUN
ecletica-1308	184	51	.	.	PUNCT
ecletica-1308	185	1	however	however	ADV
ecletica-1308	185	2	,	,	PUNCT
ecletica-1308	185	3	for	for	ADP
ecletica-1308	185	4	each	each	DET
ecletica-1308	185	5	receptor	receptor	NOUN
ecletica-1308	185	6	interaction	interaction	NOUN
ecletica-1308	185	7	with	with	ADP
ecletica-1308	185	8	ddt	ddt	PROPN
ecletica-1308	185	9	the	the	DET
ecletica-1308	185	10	highest	high	ADJ
ecletica-1308	185	11	pose	pose	NOUN
ecletica-1308	185	12	was	be	AUX
ecletica-1308	185	13	recorded	record	VERB
ecletica-1308	185	14	as	as	ADP
ecletica-1308	185	15	–	–	PUNCT
ecletica-1308	185	16	34	34	NUM
ecletica-1308	185	17	,	,	PUNCT
ecletica-1308	185	18	–	–	PUNCT
ecletica-1308	185	19	26	26	NUM
ecletica-1308	185	20	,	,	PUNCT
ecletica-1308	185	21	–	–	PUNCT
ecletica-1308	185	22	25	25	NUM
ecletica-1308	185	23	and	and	CCONJ
ecletica-1308	185	24	–	–	PUNCT
ecletica-1308	185	25	32	32	NUM
ecletica-1308	185	26	kj	kj	NOUN
ecletica-1308	185	27	mol–1	mol–1	NOUN
ecletica-1308	185	28	for	for	ADP
ecletica-1308	185	29	1err	1err	PROPN
ecletica-1308	185	30	-	-	PUNCT
ecletica-1308	185	31	ddt	ddt	VERB
ecletica-1308	185	32	,	,	PUNCT
ecletica-1308	185	33	1r5kddt	1r5kddt	NUM
ecletica-1308	185	34	,	,	PUNCT
ecletica-1308	185	35	2bj4	2bj4	NUM
ecletica-1308	185	36	-	-	SYM
ecletica-1308	185	37	ddt	ddt	PROPN
ecletica-1308	185	38	and	and	CCONJ
ecletica-1308	185	39	3ert	3ert	PROPN
ecletica-1308	185	40	respectively	respectively	ADV
ecletica-1308	185	41	.	.	PUNCT
ecletica-1308	186	1	these	these	DET
ecletica-1308	186	2	interactions	interaction	NOUN
ecletica-1308	186	3	are	be	AUX
ecletica-1308	186	4	shown	show	VERB
ecletica-1308	186	5	in	in	ADP
ecletica-1308	186	6	fig	fig	NOUN
ecletica-1308	186	7	.	.	PUNCT
ecletica-1308	187	1	5a	5a	NUM
ecletica-1308	187	2	and	and	CCONJ
ecletica-1308	187	3	5b	5b	NOUN
ecletica-1308	187	4	from	from	ADP
ecletica-1308	187	5	this	this	DET
ecletica-1308	187	6	docking	docking	NOUN
ecletica-1308	187	7	result	result	NOUN
ecletica-1308	187	8	,	,	PUNCT
ecletica-1308	187	9	it	it	PRON
ecletica-1308	187	10	can	can	AUX
ecletica-1308	187	11	be	be	AUX
ecletica-1308	187	12	seen	see	VERB
ecletica-1308	187	13	that	that	SCONJ
ecletica-1308	187	14	ddt	ddt	PROPN
ecletica-1308	187	15	interaction	interaction	NOUN
ecletica-1308	187	16	with	with	ADP
ecletica-1308	187	17	1err	1err	NUM
ecletica-1308	187	18	have	have	VERB
ecletica-1308	187	19	the	the	DET
ecletica-1308	187	20	highest	high	ADJ
ecletica-1308	187	21	binding	bind	VERB
ecletica-1308	187	22	affinity	affinity	NOUN
ecletica-1308	187	23	compared	compare	VERB
ecletica-1308	187	24	to	to	ADP
ecletica-1308	187	25	other	other	ADJ
ecletica-1308	187	26	receptors	receptor	NOUN
ecletica-1308	187	27	.	.	PUNCT
ecletica-1308	188	1	the	the	DET
ecletica-1308	188	2	3d	3d	NUM
ecletica-1308	188	3	structure	structure	NOUN
ecletica-1308	188	4	of	of	ADP
ecletica-1308	188	5	the	the	DET
ecletica-1308	188	6	herα	herα	NOUN
ecletica-1308	188	7	within	within	ADP
ecletica-1308	188	8	the	the	DET
ecletica-1308	188	9	receptor	receptor	NOUN
ecletica-1308	188	10	backbone	backbone	NOUN
ecletica-1308	188	11	is	be	AUX
ecletica-1308	188	12	presented	present	VERB
ecletica-1308	188	13	in	in	ADP
ecletica-1308	188	14	fig	fig	NOUN
ecletica-1308	188	15	.	.	PUNCT
ecletica-1308	189	1	5b	5b	NUM
ecletica-1308	189	2	.	.	PUNCT
ecletica-1308	190	1	this	this	DET
ecletica-1308	190	2	steric	steric	ADJ
ecletica-1308	190	3	effect	effect	NOUN
ecletica-1308	190	4	that	that	PRON
ecletica-1308	190	5	was	be	AUX
ecletica-1308	190	6	observed	observe	VERB
ecletica-1308	190	7	in	in	ADP
ecletica-1308	190	8	the	the	DET
ecletica-1308	190	9	docking	docking	NOUN
ecletica-1308	190	10	result	result	NOUN
ecletica-1308	190	11	is	be	AUX
ecletica-1308	190	12	due	due	ADJ
ecletica-1308	190	13	to	to	ADP
ecletica-1308	190	14	the	the	DET
ecletica-1308	190	15	constituent	constituent	NOUN
ecletica-1308	190	16	atoms	atom	NOUN
ecletica-1308	190	17	that	that	PRON
ecletica-1308	190	18	make	make	VERB
ecletica-1308	190	19	up	up	ADP
ecletica-1308	190	20	the	the	DET
ecletica-1308	190	21	molecule	molecule	NOUN
ecletica-1308	190	22	occupy	occupy	VERB
ecletica-1308	190	23	some	some	DET
ecletica-1308	190	24	degree	degree	NOUN
ecletica-1308	190	25	of	of	ADP
ecletica-1308	190	26	space	space	NOUN
ecletica-1308	190	27	,	,	PUNCT
ecletica-1308	190	28	and	and	CCONJ
ecletica-1308	190	29	when	when	SCONJ
ecletica-1308	190	30	atoms	atom	NOUN
ecletica-1308	190	31	come	come	VERB
ecletica-1308	190	32	too	too	ADV
ecletica-1308	190	33	close	close	ADJ
ecletica-1308	190	34	together	together	ADV
ecletica-1308	190	35	there	there	PRON
ecletica-1308	190	36	’s	’	VERB
ecletica-1308	190	37	a	a	DET
ecletica-1308	190	38	rise	rise	NOUN
ecletica-1308	190	39	in	in	ADP
ecletica-1308	190	40	the	the	DET
ecletica-1308	190	41	energy	energy	NOUN
ecletica-1308	190	42	of	of	ADP
ecletica-1308	190	43	the	the	DET
ecletica-1308	190	44	molecule	molecule	NOUN
ecletica-1308	190	45	due	due	ADP
ecletica-1308	190	46	to	to	ADP
ecletica-1308	190	47	the	the	DET
ecletica-1308	190	48	atoms	atom	NOUN
ecletica-1308	190	49	being	be	AUX
ecletica-1308	190	50	forced	force	VERB
ecletica-1308	190	51	to	to	PART
ecletica-1308	190	52	occupy	occupy	VERB
ecletica-1308	190	53	the	the	DET
ecletica-1308	190	54	same	same	ADJ
ecletica-1308	190	55	physical	physical	ADJ
ecletica-1308	190	56	space	space	NOUN
ecletica-1308	190	57	.	.	PUNCT
ecletica-1308	191	1	this	this	PRON
ecletica-1308	191	2	explains	explain	VERB
ecletica-1308	191	3	why	why	SCONJ
ecletica-1308	191	4	steric	steric	ADJ
ecletica-1308	191	5	effect	effect	NOUN
ecletica-1308	191	6	can	can	AUX
ecletica-1308	191	7	have	have	VERB
ecletica-1308	191	8	a	a	DET
ecletica-1308	191	9	dramatic	dramatic	ADJ
ecletica-1308	191	10	effect	effect	NOUN
ecletica-1308	191	11	on	on	ADP
ecletica-1308	191	12	the	the	DET
ecletica-1308	191	13	observed	observed	ADJ
ecletica-1308	191	14	or	or	CCONJ
ecletica-1308	191	15	preferred	preferred	ADJ
ecletica-1308	191	16	shape	shape	NOUN
ecletica-1308	191	17	of	of	ADP
ecletica-1308	191	18	a	a	DET
ecletica-1308	191	19	molecule	molecule	NOUN
ecletica-1308	191	20	and	and	CCONJ
ecletica-1308	191	21	in	in	ADP
ecletica-1308	191	22	some	some	DET
ecletica-1308	191	23	cases	case	NOUN
ecletica-1308	191	24	even	even	ADV
ecletica-1308	191	25	its	its	PRON
ecletica-1308	191	26	chemical	chemical	NOUN
ecletica-1308	191	27	reactivity	reactivity	NOUN
ecletica-1308	191	28	(	(	PUNCT
ecletica-1308	191	29	barnes	barne	NOUN
ecletica-1308	191	30	,	,	PUNCT
ecletica-1308	191	31	2019	2019	NUM
ecletica-1308	191	32	;	;	PUNCT
ecletica-1308	192	1	yang	yang	PROPN
ecletica-1308	192	2	et	et	PROPN
ecletica-1308	192	3	al	al	PROPN
ecletica-1308	192	4	.	.	PROPN
ecletica-1308	192	5	,	,	PUNCT
ecletica-1308	192	6	2010	2010	NUM
ecletica-1308	192	7	)	)	PUNCT
ecletica-1308	192	8	.	.	PUNCT
ecletica-1308	193	1	the	the	DET
ecletica-1308	193	2	docking	docking	NOUN
ecletica-1308	193	3	results	result	NOUN
ecletica-1308	193	4	of	of	ADP
ecletica-1308	193	5	the	the	DET
ecletica-1308	193	6	ddt	ddt	PROPN
ecletica-1308	193	7	1err	1err	NUM
ecletica-1308	193	8	,	,	PUNCT
ecletica-1308	193	9	1r5k	1r5k	NOUN
ecletica-1308	193	10	,	,	PUNCT
ecletica-1308	193	11	2bj4	2bj4	NUM
ecletica-1308	193	12	and	and	CCONJ
ecletica-1308	193	13	3ert	3ert	NUM
ecletica-1308	193	14	as	as	ADV
ecletica-1308	193	15	well	well	ADV
ecletica-1308	193	16	as	as	ADP
ecletica-1308	193	17	the	the	DET
ecletica-1308	193	18	root	root	NOUN
ecletica-1308	193	19	means	mean	VERB
ecletica-1308	193	20	square	square	ADJ
ecletica-1308	193	21	distance	distance	NOUN
ecletica-1308	193	22	in	in	ADP
ecletica-1308	193	23	reference	reference	NOUN
ecletica-1308	193	24	to	to	ADP
ecletica-1308	193	25	the	the	DET
ecletica-1308	193	26	first	first	ADJ
ecletica-1308	193	27	mode	mode	NOUN
ecletica-1308	193	28	are	be	AUX
ecletica-1308	193	29	presented	present	VERB
ecletica-1308	193	30	in	in	ADP
ecletica-1308	193	31	tab	tab	NOUN
ecletica-1308	193	32	.	.	PUNCT
ecletica-1308	194	1	7	7	X
ecletica-1308	194	2	.	.	NOUN
ecletica-1308	194	3	table	table	NOUN
ecletica-1308	194	4	7	7	NUM
ecletica-1308	194	5	.	.	PUNCT
ecletica-1308	195	1	binding	bind	VERB
ecletica-1308	195	2	affinities	affinity	NOUN
ecletica-1308	195	3	and	and	CCONJ
ecletica-1308	195	4	root	root	NOUN
ecletica-1308	195	5	mean	mean	ADJ
ecletica-1308	195	6	square	square	ADJ
ecletica-1308	195	7	distance	distance	NOUN
ecletica-1308	195	8	of	of	ADP
ecletica-1308	195	9	the	the	DET
ecletica-1308	195	10	docking	docking	NOUN
ecletica-1308	195	11	score	score	NOUN
ecletica-1308	195	12	.	.	PUNCT
ecletica-1308	196	1	receptors	receptor	NOUN
ecletica-1308	196	2	binding	bind	VERB
ecletica-1308	196	3	affinity	affinity	NOUN
ecletica-1308	196	4	(	(	PUNCT
ecletica-1308	196	5	kj	kj	PROPN
ecletica-1308	196	6	mol-1	mol-1	NOUN
ecletica-1308	196	7	)	)	PUNCT
ecletica-1308	196	8	rmsd	rmsd	NOUN
ecletica-1308	196	9	(	(	PUNCT
ecletica-1308	196	10	i.b	i.b	PROPN
ecletica-1308	196	11	)	)	PUNCT
ecletica-1308	196	12	rmsd	rmsd	NOUN
ecletica-1308	196	13	(	(	PUNCT
ecletica-1308	196	14	u.b	u.b	PROPN
ecletica-1308	196	15	)	)	PUNCT
ecletica-1308	196	16	1err	1err	NUM
ecletica-1308	196	17	–	–	PUNCT
ecletica-1308	196	18	33.9	33.9	NUM
ecletica-1308	196	19	2.448	2.448	NUM
ecletica-1308	196	20	5.061	5.061	NUM
ecletica-1308	196	21	1r5k	1r5k	NUM
ecletica-1308	196	22	–	–	PUNCT
ecletica-1308	196	23	25.9	25.9	NUM
ecletica-1308	196	24	2.122	2.122	NUM
ecletica-1308	196	25	3.872	3.872	NUM
ecletica-1308	196	26	2bj4	2bj4	NUM
ecletica-1308	196	27	–	–	PUNCT
ecletica-1308	196	28	25.1	25.1	NUM
ecletica-1308	196	29	1.169	1.169	NUM
ecletica-1308	196	30	5.252	5.252	NUM
ecletica-1308	196	31	3ert	3ert	NUM
ecletica-1308	196	32	–	–	PUNCT
ecletica-1308	196	33	32.2	32.2	NUM
ecletica-1308	196	34	1.297	1.297	NUM
ecletica-1308	196	35	4.858	4.858	NUM
ecletica-1308	196	36	source	source	NOUN
ecletica-1308	196	37	:	:	PUNCT
ecletica-1308	196	38	elaborated	elaborate	VERB
ecletica-1308	196	39	by	by	ADP
ecletica-1308	196	40	the	the	DET
ecletica-1308	196	41	authors	author	NOUN
ecletica-1308	196	42	,	,	PUNCT
ecletica-1308	196	43	calculated	calculate	VERB
ecletica-1308	196	44	using	use	VERB
ecletica-1308	196	45	autodoc	autodoc	ADJ
ecletica-1308	196	46	vina	vina	NOUN
ecletica-1308	196	47	tools	tool	NOUN
ecletica-1308	196	48	.	.	PUNCT
ecletica-1308	197	1	https://revista.iq.unesp.br/index.php/ecletica	https://revista.iq.unesp.br/index.php/ecletica	PROPN
ecletica-1308	197	2	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	NUM
ecletica-1308	197	3	original	original	ADJ
ecletica-1308	197	4	article	article	NOUN
ecletica-1308	197	5	revista.iq.unesp.br	revista.iq.unesp.br	PUNCT
ecletica-1308	197	6	49	49	NUM
ecletica-1308	197	7	eclética	eclética	PROPN
ecletica-1308	197	8	química	química	PROPN
ecletica-1308	197	9	journal	journal	PROPN
ecletica-1308	197	10	,	,	PUNCT
ecletica-1308	197	11	vol	vol	NOUN
ecletica-1308	197	12	.	.	PROPN
ecletica-1308	197	13	47	47	NUM
ecletica-1308	197	14	,	,	PUNCT
ecletica-1308	197	15	n.	n.	NOUN
ecletica-1308	197	16	3	3	NUM
ecletica-1308	197	17	,	,	PUNCT
ecletica-1308	197	18	2022	2022	NUM
ecletica-1308	197	19	,	,	PUNCT
ecletica-1308	197	20	39	39	NUM
ecletica-1308	197	21	-	-	SYM
ecletica-1308	197	22	52	52	NUM
ecletica-1308	197	23	issn	issn	NOUN
ecletica-1308	197	24	:	:	PUNCT
ecletica-1308	197	25	1678	1678	NUM
ecletica-1308	197	26	-	-	SYM
ecletica-1308	197	27	4618	4618	NUM
ecletica-1308	197	28	doi	doi	NOUN
ecletica-1308	197	29	:	:	PUNCT
ecletica-1308	197	30	10.26850/1678	10.26850/1678	NUM
ecletica-1308	197	31	-	-	SYM
ecletica-1308	197	32	4618eqj.v47.3.2022.p39	4618eqj.v47.3.2022.p39	NUM
ecletica-1308	197	33	-	-	PUNCT
ecletica-1308	197	34	52	52	NUM
ecletica-1308	197	35	figure	figure	NOUN
ecletica-1308	197	36	5	5	NUM
ecletica-1308	197	37	.	.	PUNCT
ecletica-1308	197	38	showing	show	VERB
ecletica-1308	197	39	3d	3d	NUM
ecletica-1308	197	40	,	,	PUNCT
ecletica-1308	197	41	steric	steric	ADJ
ecletica-1308	197	42	interactions	interaction	NOUN
ecletica-1308	197	43	and	and	CCONJ
ecletica-1308	197	44	other	other	ADJ
ecletica-1308	197	45	forms	form	NOUN
ecletica-1308	197	46	of	of	ADP
ecletica-1308	197	47	interaction	interaction	NOUN
ecletica-1308	197	48	of	of	ADP
ecletica-1308	197	49	the	the	DET
ecletica-1308	197	50	human	human	ADJ
ecletica-1308	197	51	estrogen	estrogen	NOUN
ecletica-1308	197	52	receptor	receptor	NOUN
ecletica-1308	197	53	alpha	alpha	NOUN
ecletica-1308	197	54	xray	xray	PROPN
ecletica-1308	197	55	structures	structure	NOUN
ecletica-1308	197	56	as	as	SCONJ
ecletica-1308	197	57	cocrystallized	cocrystallize	VERB
ecletica-1308	197	58	with	with	ADP
ecletica-1308	197	59	ddt	ddt	PROPN
ecletica-1308	197	60	.	.	PROPN
ecletica-1308	197	61	source	source	NOUN
ecletica-1308	197	62	:	:	PUNCT
ecletica-1308	197	63	elaborated	elaborate	VERB
ecletica-1308	197	64	by	by	ADP
ecletica-1308	197	65	the	the	DET
ecletica-1308	197	66	authors	author	NOUN
ecletica-1308	197	67	,	,	PUNCT
ecletica-1308	197	68	generated	generate	VERB
ecletica-1308	197	69	using	use	VERB
ecletica-1308	197	70	autodoc	autodoc	ADJ
ecletica-1308	197	71	vina	vina	NOUN
ecletica-1308	197	72	tools	tool	NOUN
ecletica-1308	197	73	.	.	PUNCT
ecletica-1308	198	1	4	4	X
ecletica-1308	198	2	.	.	X
ecletica-1308	198	3	conclusions	conclusion	NOUN
ecletica-1308	198	4	high	high	ADJ
ecletica-1308	198	5	level	level	NOUN
ecletica-1308	198	6	quantum	quantum	NOUN
ecletica-1308	198	7	computational	computational	ADJ
ecletica-1308	198	8	tools	tool	NOUN
ecletica-1308	198	9	were	be	AUX
ecletica-1308	198	10	used	use	VERB
ecletica-1308	198	11	to	to	PART
ecletica-1308	198	12	study	study	VERB
ecletica-1308	198	13	a	a	DET
ecletica-1308	198	14	pure	pure	ADJ
ecletica-1308	198	15	commercial	commercial	ADJ
ecletica-1308	198	16	sample	sample	NOUN
ecletica-1308	198	17	of	of	ADP
ecletica-1308	198	18	ddt	ddt	PROPN
ecletica-1308	198	19	prepared	prepare	VERB
ecletica-1308	198	20	in	in	ADP
ecletica-1308	198	21	liquid	liquid	ADJ
ecletica-1308	198	22	phase	phase	NOUN
ecletica-1308	198	23	in	in	ADP
ecletica-1308	198	24	kbr	kbr	PROPN
ecletica-1308	198	25	pellets	pellet	NOUN
ecletica-1308	198	26	and	and	CCONJ
ecletica-1308	198	27	characterized	characterize	VERB
ecletica-1308	198	28	using	use	VERB
ecletica-1308	198	29	ftir	ftir	PROPN
ecletica-1308	198	30	and	and	CCONJ
ecletica-1308	198	31	gc	gc	PROPN
ecletica-1308	198	32	-	-	PUNCT
ecletica-1308	198	33	ms	ms	NOUN
ecletica-1308	198	34	followed	follow	VERB
ecletica-1308	198	35	by	by	ADP
ecletica-1308	198	36	the	the	DET
ecletica-1308	198	37	application	application	NOUN
ecletica-1308	198	38	of	of	ADP
ecletica-1308	198	39	the	the	DET
ecletica-1308	198	40	title	title	NOUN
ecletica-1308	198	41	molecule	molecule	NOUN
ecletica-1308	198	42	for	for	ADP
ecletica-1308	198	43	molecular	molecular	ADJ
ecletica-1308	198	44	docking	docking	NOUN
ecletica-1308	198	45	against	against	ADP
ecletica-1308	198	46	human	human	ADJ
ecletica-1308	198	47	estrogen	estrogen	NOUN
ecletica-1308	198	48	receptor	receptor	NOUN
ecletica-1308	198	49	alpha	alpha	NOUN
ecletica-1308	198	50	(	(	PUNCT
ecletica-1308	198	51	herα	herα	NOUN
ecletica-1308	198	52	)	)	PUNCT
ecletica-1308	198	53	.	.	PUNCT
ecletica-1308	199	1	using	use	VERB
ecletica-1308	199	2	water	water	NOUN
ecletica-1308	199	3	model	model	NOUN
ecletica-1308	199	4	as	as	ADP
ecletica-1308	199	5	an	an	DET
ecletica-1308	199	6	implicit	implicit	ADJ
ecletica-1308	199	7	approach	approach	NOUN
ecletica-1308	199	8	,	,	PUNCT
ecletica-1308	199	9	the	the	DET
ecletica-1308	199	10	high	high	ADJ
ecletica-1308	199	11	calculations	calculation	NOUN
ecletica-1308	199	12	were	be	AUX
ecletica-1308	199	13	computed	compute	VERB
ecletica-1308	199	14	using	use	VERB
ecletica-1308	199	15	a	a	DET
ecletica-1308	199	16	6	6	NUM
ecletica-1308	199	17	–	–	SYM
ecletica-1308	199	18	31	31	NUM
ecletica-1308	200	1	+	+	CCONJ
ecletica-1308	200	2	g(d	g(d	PROPN
ecletica-1308	200	3	,	,	PUNCT
ecletica-1308	200	4	p	p	NOUN
ecletica-1308	200	5	)	)	PUNCT
ecletica-1308	200	6	basic	basic	ADJ
ecletica-1308	200	7	set	set	NOUN
ecletica-1308	200	8	.	.	PUNCT
ecletica-1308	201	1	the	the	DET
ecletica-1308	201	2	fundamental	fundamental	ADJ
ecletica-1308	201	3	modes	mode	NOUN
ecletica-1308	201	4	in	in	ADP
ecletica-1308	201	5	terms	term	NOUN
ecletica-1308	201	6	of	of	ADP
ecletica-1308	201	7	vibrational	vibrational	ADJ
ecletica-1308	201	8	assignments	assignment	NOUN
ecletica-1308	201	9	associated	associate	VERB
ecletica-1308	201	10	with	with	ADP
ecletica-1308	201	11	theoretical	theoretical	ADJ
ecletica-1308	201	12	ir	ir	NOUN
ecletica-1308	201	13	and	and	CCONJ
ecletica-1308	201	14	potential	potential	ADJ
ecletica-1308	201	15	energy	energy	NOUN
ecletica-1308	201	16	distributions	distribution	NOUN
ecletica-1308	201	17	were	be	AUX
ecletica-1308	201	18	computed	compute	VERB
ecletica-1308	201	19	by	by	ADP
ecletica-1308	201	20	the	the	DET
ecletica-1308	201	21	use	use	NOUN
ecletica-1308	201	22	the	the	DET
ecletica-1308	201	23	dftb3lyp/6	dftb3lyp/6	PROPN
ecletica-1308	201	24	-	-	PUNCT
ecletica-1308	201	25	311++g(d	311++g(d	PROPN
ecletica-1308	201	26	,	,	PUNCT
ecletica-1308	201	27	p	p	NOUN
ecletica-1308	201	28	)	)	PUNCT
ecletica-1308	201	29	basic	basic	ADJ
ecletica-1308	201	30	sets	set	NOUN
ecletica-1308	201	31	along	along	ADP
ecletica-1308	201	32	with	with	ADP
ecletica-1308	201	33	experimental	experimental	ADJ
ecletica-1308	201	34	ft	ft	PROPN
ecletica-1308	201	35	-	-	PUNCT
ecletica-1308	201	36	ir	ir	NOUN
ecletica-1308	201	37	spectrum	spectrum	NOUN
ecletica-1308	201	38	.	.	PUNCT
ecletica-1308	202	1	it	it	PRON
ecletica-1308	202	2	was	be	AUX
ecletica-1308	202	3	observed	observe	VERB
ecletica-1308	202	4	that	that	SCONJ
ecletica-1308	202	5	bands	band	NOUN
ecletica-1308	202	6	with	with	ADP
ecletica-1308	202	7	weak	weak	ADJ
ecletica-1308	202	8	intensity	intensity	NOUN
ecletica-1308	202	9	were	be	AUX
ecletica-1308	202	10	not	not	PART
ecletica-1308	202	11	existing	exist	VERB
ecletica-1308	202	12	in	in	ADP
ecletica-1308	202	13	the	the	DET
ecletica-1308	202	14	https://revista.iq.unesp.br/index.php/ecletica	https://revista.iq.unesp.br/index.php/ecletica	NOUN
ecletica-1308	202	15	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	NUM
ecletica-1308	202	16	original	original	ADJ
ecletica-1308	202	17	article	article	NOUN
ecletica-1308	202	18	revista.iq.unesp.br	revista.iq.unesp.br	VERB
ecletica-1308	202	19	50	50	NUM
ecletica-1308	202	20	eclética	eclética	NOUN
ecletica-1308	202	21	química	química	PROPN
ecletica-1308	202	22	journal	journal	PROPN
ecletica-1308	202	23	,	,	PUNCT
ecletica-1308	202	24	vol	vol	NOUN
ecletica-1308	202	25	.	.	PROPN
ecletica-1308	203	1	47	47	NUM
ecletica-1308	203	2	,	,	PUNCT
ecletica-1308	203	3	n.	n.	NOUN
ecletica-1308	203	4	3	3	NUM
ecletica-1308	203	5	,	,	PUNCT
ecletica-1308	203	6	2022	2022	NUM
ecletica-1308	203	7	,	,	PUNCT
ecletica-1308	203	8	39	39	NUM
ecletica-1308	203	9	-	-	SYM
ecletica-1308	203	10	52	52	NUM
ecletica-1308	203	11	issn	issn	NOUN
ecletica-1308	203	12	:	:	PUNCT
ecletica-1308	203	13	1678	1678	NUM
ecletica-1308	203	14	-	-	SYM
ecletica-1308	203	15	4618	4618	NUM
ecletica-1308	203	16	doi	doi	NOUN
ecletica-1308	203	17	:	:	PUNCT
ecletica-1308	203	18	10.26850/1678	10.26850/1678	NUM
ecletica-1308	203	19	-	-	SYM
ecletica-1308	203	20	4618eqj.v47.3.2022.p39	4618eqj.v47.3.2022.p39	NUM
ecletica-1308	203	21	-	-	PUNCT
ecletica-1308	203	22	52	52	NUM
ecletica-1308	203	23	spectra	spectra	NOUN
ecletica-1308	203	24	,	,	PUNCT
ecletica-1308	203	25	and	and	CCONJ
ecletica-1308	203	26	this	this	PRON
ecletica-1308	203	27	was	be	AUX
ecletica-1308	203	28	confirmed	confirm	VERB
ecletica-1308	203	29	with	with	ADP
ecletica-1308	203	30	theoretically	theoretically	ADV
ecletica-1308	203	31	calculated	calculate	VERB
ecletica-1308	203	32	ft	ft	PROPN
ecletica-1308	203	33	-	-	PUNCT
ecletica-1308	203	34	ir	ir	NOUN
ecletica-1308	203	35	intensity	intensity	NOUN
ecletica-1308	203	36	values	value	NOUN
ecletica-1308	203	37	.	.	PUNCT
ecletica-1308	204	1	using	use	VERB
ecletica-1308	204	2	multiwfn	multiwfn	PROPN
ecletica-1308	204	3	analyzer	analyzer	NOUN
ecletica-1308	204	4	for	for	ADP
ecletica-1308	204	5	calculating	calculate	VERB
ecletica-1308	204	6	the	the	DET
ecletica-1308	204	7	homo	homo	ADJ
ecletica-1308	204	8	-	-	PUNCT
ecletica-1308	204	9	lumo	lumo	NOUN
ecletica-1308	204	10	orbital	orbital	ADJ
ecletica-1308	204	11	compositions	composition	NOUN
ecletica-1308	204	12	,	,	PUNCT
ecletica-1308	204	13	the	the	DET
ecletica-1308	204	14	results	result	NOUN
ecletica-1308	204	15	revealed	reveal	VERB
ecletica-1308	204	16	that	that	SCONJ
ecletica-1308	204	17	the	the	DET
ecletica-1308	204	18	homo	homo	NOUN
ecletica-1308	204	19	orbitals	orbital	NOUN
ecletica-1308	204	20	are	be	AUX
ecletica-1308	204	21	majorly	majorly	ADV
ecletica-1308	204	22	distributed	distribute	VERB
ecletica-1308	204	23	within	within	ADP
ecletica-1308	204	24	c4	c4	NOUN
ecletica-1308	204	25	,	,	PUNCT
ecletica-1308	204	26	c11	c11	NOUN
ecletica-1308	204	27	,	,	PUNCT
ecletica-1308	204	28	c14	c14	NOUN
ecletica-1308	204	29	,	,	PUNCT
ecletica-1308	204	30	and	and	CCONJ
ecletica-1308	204	31	c21	c21	NOUN
ecletica-1308	204	32	ring	ring	NOUN
ecletica-1308	204	33	atoms	atom	NOUN
ecletica-1308	204	34	with	with	ADP
ecletica-1308	204	35	compositions	composition	NOUN
ecletica-1308	204	36	of	of	ADP
ecletica-1308	204	37	13.10	13.10	NUM
ecletica-1308	204	38	,	,	PUNCT
ecletica-1308	204	39	10.84	10.84	NUM
ecletica-1308	204	40	,	,	PUNCT
ecletica-1308	204	41	12.75	12.75	NUM
ecletica-1308	204	42	,	,	PUNCT
ecletica-1308	204	43	and	and	CCONJ
ecletica-1308	204	44	11.43	11.43	NUM
ecletica-1308	204	45	%	%	NOUN
ecletica-1308	204	46	respectively	respectively	ADV
ecletica-1308	204	47	.	.	PUNCT
ecletica-1308	205	1	however	however	ADV
ecletica-1308	205	2	,	,	PUNCT
ecletica-1308	205	3	the	the	DET
ecletica-1308	205	4	lumo	lumo	ADJ
ecletica-1308	205	5	molecular	molecular	ADJ
ecletica-1308	205	6	orbital	orbital	ADJ
ecletica-1308	205	7	compositions	composition	NOUN
ecletica-1308	205	8	are	be	AUX
ecletica-1308	205	9	primarily	primarily	ADV
ecletica-1308	205	10	situated	situate	VERB
ecletica-1308	205	11	on	on	ADP
ecletica-1308	205	12	c1	c1	PROPN
ecletica-1308	205	13	,	,	PUNCT
ecletica-1308	205	14	cl25	cl25	PROPN
ecletica-1308	205	15	,	,	PUNCT
ecletica-1308	205	16	cl24	cl24	PROPN
ecletica-1308	205	17	,	,	PUNCT
ecletica-1308	205	18	and	and	CCONJ
ecletica-1308	205	19	cl26	cl26	VERB
ecletica-1308	205	20	atoms	atom	NOUN
ecletica-1308	205	21	respectively	respectively	ADV
ecletica-1308	205	22	.	.	PUNCT
ecletica-1308	206	1	from	from	ADP
ecletica-1308	206	2	the	the	DET
ecletica-1308	206	3	nbo	nbo	PROPN
ecletica-1308	206	4	result	result	NOUN
ecletica-1308	206	5	,	,	PUNCT
ecletica-1308	206	6	the	the	DET
ecletica-1308	206	7	highest	high	ADJ
ecletica-1308	206	8	intramolecular	intramolecular	ADJ
ecletica-1308	206	9	interacting	interact	VERB
ecletica-1308	206	10	perturbation	perturbation	NOUN
ecletica-1308	206	11	energy	energy	NOUN
ecletica-1308	206	12	is	be	AUX
ecletica-1308	206	13	1122	1122	NUM
ecletica-1308	206	14	kj	kj	NOUN
ecletica-1308	206	15	/	/	SYM
ecletica-1308	206	16	mol	mol	NOUN
ecletica-1308	206	17	occurring	occur	VERB
ecletica-1308	206	18	between	between	ADP
ecletica-1308	206	19	π*c19	π*c19	PROPN
ecletica-1308	206	20	–	–	PUNCT
ecletica-1308	206	21	c21	c21	NOUN
ecletica-1308	206	22	donor	donor	NOUN
ecletica-1308	206	23	orbital	orbital	NOUN
ecletica-1308	206	24	and	and	CCONJ
ecletica-1308	206	25	π*c14	π*c14	NUM
ecletica-1308	206	26	–	–	PUNCT
ecletica-1308	206	27	c16	c16	PROPN
ecletica-1308	206	28	acceptor	acceptor	NOUN
ecletica-1308	206	29	orbital	orbital	NOUN
ecletica-1308	206	30	while	while	SCONJ
ecletica-1308	206	31	the	the	DET
ecletica-1308	206	32	least	least	ADJ
ecletica-1308	206	33	intramolecular	intramolecular	ADJ
ecletica-1308	206	34	interaction	interaction	NOUN
ecletica-1308	206	35	is	be	AUX
ecletica-1308	206	36	observed	observe	VERB
ecletica-1308	206	37	to	to	PART
ecletica-1308	206	38	occur	occur	VERB
ecletica-1308	206	39	in	in	ADP
ecletica-1308	206	40	the	the	DET
ecletica-1308	206	41	lone	lone	ADJ
ecletica-1308	206	42	pair	pair	NOUN
ecletica-1308	206	43	of	of	ADP
ecletica-1308	206	44	electron	electron	NOUN
ecletica-1308	206	45	from	from	ADP
ecletica-1308	206	46	πpc26	πpc26	PROPN
ecletica-1308	206	47	and	and	CCONJ
ecletica-1308	206	48	the	the	DET
ecletica-1308	206	49	sigma	sigma	PROPN
ecletica-1308	206	50	nonbonding	nonbonding	NOUN
ecletica-1308	206	51	(	(	PUNCT
ecletica-1308	206	52	𝜎c1	𝜎c1	PROPN
ecletica-1308	206	53	–	–	PUNCT
ecletica-1308	206	54	cl24	cl24	PROPN
ecletica-1308	206	55	)	)	PUNCT
ecletica-1308	206	56	nbo	nbo	NOUN
ecletica-1308	206	57	orbitals	orbital	NOUN
ecletica-1308	206	58	having	have	VERB
ecletica-1308	206	59	𝐸(2	𝐸(2	NOUN
ecletica-1308	206	60	)	)	PUNCT
ecletica-1308	206	61	energy	energy	NOUN
ecletica-1308	206	62	of	of	ADP
ecletica-1308	206	63	32	32	NUM
ecletica-1308	206	64	kj	kj	PROPN
ecletica-1308	206	65	/	/	SYM
ecletica-1308	206	66	mol	mol	PROPN
ecletica-1308	206	67	.	.	PUNCT
ecletica-1308	207	1	adch	adch	NOUN
ecletica-1308	207	2	analysis	analysis	NOUN
ecletica-1308	207	3	shows	show	VERB
ecletica-1308	207	4	that	that	SCONJ
ecletica-1308	207	5	c1	c1	PROPN
ecletica-1308	207	6	and	and	CCONJ
ecletica-1308	207	7	c2	c2	PROPN
ecletica-1308	207	8	possess	possess	VERB
ecletica-1308	207	9	the	the	DET
ecletica-1308	207	10	highest	high	ADJ
ecletica-1308	207	11	atomic	atomic	ADJ
ecletica-1308	207	12	charge	charge	NOUN
ecletica-1308	207	13	density	density	NOUN
ecletica-1308	207	14	distribution	distribution	NOUN
ecletica-1308	207	15	of	of	ADP
ecletica-1308	207	16	–	–	PUNCT
ecletica-1308	207	17	0.284	0.284	NUM
ecletica-1308	207	18	and	and	CCONJ
ecletica-1308	207	19	–	–	PUNCT
ecletica-1308	207	20	0.283e	0.283e	ADJ
ecletica-1308	207	21	while	while	SCONJ
ecletica-1308	207	22	c21	c21	NOUN
ecletica-1308	207	23	and	and	CCONJ
ecletica-1308	207	24	c11	c11	NOUN
ecletica-1308	207	25	are	be	AUX
ecletica-1308	207	26	less	less	ADJ
ecletica-1308	207	27	with	with	ADP
ecletica-1308	207	28	atomic	atomic	ADJ
ecletica-1308	207	29	charge	charge	NOUN
ecletica-1308	207	30	distribution	distribution	NOUN
ecletica-1308	207	31	of	of	ADP
ecletica-1308	207	32	–	–	PUNCT
ecletica-1308	207	33	0.064	0.064	NUM
ecletica-1308	207	34	and	and	CCONJ
ecletica-1308	207	35	–	–	PUNCT
ecletica-1308	207	36	0.063e	0.063e	NOUN
ecletica-1308	207	37	accordingly	accordingly	ADV
ecletica-1308	207	38	.	.	PUNCT
ecletica-1308	208	1	the	the	DET
ecletica-1308	208	2	electron	electron	NOUN
ecletica-1308	208	3	withdrawing	withdraw	VERB
ecletica-1308	208	4	power	power	NOUN
ecletica-1308	208	5	of	of	ADP
ecletica-1308	208	6	chlorine	chlorine	NOUN
ecletica-1308	208	7	atoms	atom	NOUN
ecletica-1308	208	8	in	in	ADP
ecletica-1308	208	9	the	the	DET
ecletica-1308	208	10	molecules	molecule	NOUN
ecletica-1308	208	11	was	be	AUX
ecletica-1308	208	12	observed	observe	VERB
ecletica-1308	208	13	to	to	PART
ecletica-1308	208	14	be	be	AUX
ecletica-1308	208	15	the	the	DET
ecletica-1308	208	16	cause	cause	NOUN
ecletica-1308	208	17	of	of	ADP
ecletica-1308	208	18	this	this	DET
ecletica-1308	208	19	changes	change	NOUN
ecletica-1308	208	20	resulting	result	VERB
ecletica-1308	208	21	in	in	ADP
ecletica-1308	208	22	decreasing	decrease	VERB
ecletica-1308	208	23	in	in	ADP
ecletica-1308	208	24	charge	charge	NOUN
ecletica-1308	208	25	densities	density	NOUN
ecletica-1308	208	26	of	of	ADP
ecletica-1308	208	27	the	the	DET
ecletica-1308	208	28	bonded	bond	VERB
ecletica-1308	208	29	carbon	carbon	NOUN
ecletica-1308	208	30	.	.	PUNCT
ecletica-1308	209	1	and	and	CCONJ
ecletica-1308	209	2	in	in	ADP
ecletica-1308	209	3	the	the	DET
ecletica-1308	209	4	adsorption	adsorption	NOUN
ecletica-1308	209	5	studies	study	NOUN
ecletica-1308	209	6	,	,	PUNCT
ecletica-1308	209	7	all	all	DET
ecletica-1308	209	8	the	the	DET
ecletica-1308	209	9	ground	ground	NOUN
ecletica-1308	209	10	state	state	NOUN
ecletica-1308	209	11	(	(	PUNCT
ecletica-1308	209	12	s0	s0	PROPN
ecletica-1308	209	13	)	)	PUNCT
ecletica-1308	209	14	to	to	ADP
ecletica-1308	209	15	the	the	DET
ecletica-1308	209	16	fifth	fifth	ADJ
ecletica-1308	209	17	singlet	singlet	NOUN
ecletica-1308	209	18	states	state	NOUN
ecletica-1308	209	19	(	(	PUNCT
ecletica-1308	209	20	s1	s1	PROPN
ecletica-1308	209	21	)	)	PUNCT
ecletica-1308	209	22	,	,	PUNCT
ecletica-1308	209	23	s0→s1	s0→s1	PROPN
ecletica-1308	209	24	first	first	ADJ
ecletica-1308	209	25	vertical	vertical	ADJ
ecletica-1308	209	26	singlet	singlet	NOUN
ecletica-1308	209	27	states	state	NOUN
ecletica-1308	209	28	transition	transition	NOUN
ecletica-1308	209	29	has	have	VERB
ecletica-1308	209	30	the	the	DET
ecletica-1308	209	31	highest	high	ADJ
ecletica-1308	209	32	orbital	orbital	ADJ
ecletica-1308	209	33	contributions	contribution	NOUN
ecletica-1308	209	34	in	in	ADP
ecletica-1308	209	35	solvents	solvent	NOUN
ecletica-1308	209	36	involving	involve	VERB
ecletica-1308	209	37	homo-2	homo-2	NUM
ecletica-1308	209	38	to	to	ADP
ecletica-1308	209	39	lumo	lumo	NOUN
ecletica-1308	209	40	orbitals	orbital	NOUN
ecletica-1308	209	41	.	.	PUNCT
ecletica-1308	210	1	while	while	SCONJ
ecletica-1308	210	2	in	in	ADP
ecletica-1308	210	3	the	the	DET
ecletica-1308	210	4	molecular	molecular	ADJ
ecletica-1308	210	5	docking	docking	NOUN
ecletica-1308	210	6	studies	study	NOUN
ecletica-1308	210	7	,	,	PUNCT
ecletica-1308	210	8	steric	steric	ADJ
ecletica-1308	210	9	interaction	interaction	NOUN
ecletica-1308	210	10	was	be	AUX
ecletica-1308	210	11	the	the	DET
ecletica-1308	210	12	only	only	ADJ
ecletica-1308	210	13	observable	observable	ADJ
ecletica-1308	210	14	interaction	interaction	NOUN
ecletica-1308	210	15	that	that	PRON
ecletica-1308	210	16	was	be	AUX
ecletica-1308	210	17	found	find	VERB
ecletica-1308	210	18	within	within	ADP
ecletica-1308	210	19	the	the	DET
ecletica-1308	210	20	complex	complex	NOUN
ecletica-1308	210	21	after	after	ADP
ecletica-1308	210	22	the	the	DET
ecletica-1308	210	23	docking	docking	NOUN
ecletica-1308	210	24	however	however	ADV
ecletica-1308	210	25	,	,	PUNCT
ecletica-1308	210	26	there	there	PRON
ecletica-1308	210	27	were	be	VERB
ecletica-1308	210	28	no	no	DET
ecletica-1308	210	29	observable	observable	ADJ
ecletica-1308	210	30	hydrogen	hydrogen	NOUN
ecletica-1308	210	31	interactions	interaction	NOUN
ecletica-1308	210	32	between	between	ADP
ecletica-1308	210	33	the	the	DET
ecletica-1308	210	34	drug	drug	NOUN
ecletica-1308	210	35	(	(	PUNCT
ecletica-1308	210	36	ddt	ddt	PROPN
ecletica-1308	210	37	)	)	PUNCT
ecletica-1308	210	38	and	and	CCONJ
ecletica-1308	210	39	any	any	PRON
ecletica-1308	210	40	of	of	ADP
ecletica-1308	210	41	the	the	DET
ecletica-1308	210	42	herα	herα	NOUN
ecletica-1308	210	43	,	,	PUNCT
ecletica-1308	210	44	which	which	PRON
ecletica-1308	210	45	would	would	AUX
ecletica-1308	210	46	have	have	AUX
ecletica-1308	210	47	been	be	AUX
ecletica-1308	210	48	the	the	DET
ecletica-1308	210	49	bases	basis	NOUN
ecletica-1308	210	50	for	for	ADP
ecletica-1308	210	51	determining	determine	VERB
ecletica-1308	210	52	the	the	DET
ecletica-1308	210	53	drug	drug	NOUN
ecletica-1308	210	54	activeness	activeness	NOUN
ecletica-1308	210	55	with	with	ADP
ecletica-1308	210	56	the	the	DET
ecletica-1308	210	57	receptors	receptor	NOUN
ecletica-1308	210	58	.	.	PUNCT
ecletica-1308	211	1	authors	author	NOUN
ecletica-1308	211	2	’	’	PART
ecletica-1308	211	3	contribution	contribution	NOUN
ecletica-1308	211	4	conceptualization	conceptualization	NOUN
ecletica-1308	211	5	:	:	PUNCT
ecletica-1308	211	6	tabe	tabe	PROPN
ecletica-1308	211	7	n.	n.	PROPN
ecletica-1308	211	8	ntui	ntui	PROPN
ecletica-1308	211	9	,	,	PUNCT
ecletica-1308	211	10	john	john	PROPN
ecletica-1308	211	11	a.	a.	PROPN
ecletica-1308	211	12	agwupuye	agwupuye	PROPN
ecletica-1308	211	13	,	,	PUNCT
ecletica-1308	211	14	terkumbur	terkumbur	PROPN
ecletica-1308	211	15	e.	e.	PROPN
ecletica-1308	211	16	gber	gber	PROPN
ecletica-1308	211	17	data	datum	NOUN
ecletica-1308	211	18	curation	curation	NOUN
ecletica-1308	211	19	:	:	PUNCT
ecletica-1308	211	20	stephen	stephen	PROPN
ecletica-1308	211	21	a.	a.	PROPN
ecletica-1308	211	22	adalikwu	adalikwu	PROPN
ecletica-1308	211	23	,	,	PUNCT
ecletica-1308	211	24	michael	michael	PROPN
ecletica-1308	211	25	a.	a.	PROPN
ecletica-1308	211	26	akpe	akpe	NOUN
ecletica-1308	211	27	formal	formal	ADJ
ecletica-1308	211	28	analysis	analysis	NOUN
ecletica-1308	211	29	:	:	PUNCT
ecletica-1308	211	30	john	john	PROPN
ecletica-1308	211	31	a.	a.	PROPN
ecletica-1308	211	32	agwupuye	agwupuye	PROPN
ecletica-1308	211	33	funding	funding	PROPN
ecletica-1308	211	34	acquisition	acquisition	PROPN
ecletica-1308	211	35	:	:	PUNCT
ecletica-1308	211	36	uduak	uduak	PROPN
ecletica-1308	211	37	ugbaja	ugbaja	PROPN
ecletica-1308	211	38	,	,	PUNCT
ecletica-1308	211	39	tabe	tabe	PROPN
ecletica-1308	211	40	n.	n.	PROPN
ecletica-1308	211	41	ntui	ntui	PROPN
ecletica-1308	211	42	,	,	PUNCT
ecletica-1308	212	1	michael	michael	PROPN
ecletica-1308	212	2	a.	a.	PROPN
ecletica-1308	212	3	akpe	akpe	PROPN
ecletica-1308	212	4	investigation	investigation	PROPN
ecletica-1308	212	5	:	:	PUNCT
ecletica-1308	212	6	bitrus	bitrus	PROPN
ecletica-1308	212	7	h	h	PROPN
ecletica-1308	212	8	andrew	andrew	PROPN
ecletica-1308	212	9	,	,	PUNCT
ecletica-1308	212	10	terkumbur	terkumbur	PROPN
ecletica-1308	212	11	e.	e.	PROPN
ecletica-1308	212	12	gber	gber	PROPN
ecletica-1308	212	13	,	,	PUNCT
ecletica-1308	212	14	john	john	PROPN
ecletica-1308	212	15	a.	a.	PROPN
ecletica-1308	212	16	agwupuye	agwupuye	PROPN
ecletica-1308	212	17	methodology	methodology	PROPN
ecletica-1308	212	18	:	:	PUNCT
ecletica-1308	212	19	john	john	PROPN
ecletica-1308	212	20	a.	a.	PROPN
ecletica-1308	212	21	agwupuye	agwupuye	PROPN
ecletica-1308	212	22	,	,	PUNCT
ecletica-1308	212	23	tabe	tabe	PROPN
ecletica-1308	212	24	n.	n.	PROPN
ecletica-1308	212	25	ntui	ntui	PROPN
ecletica-1308	212	26	project	project	PROPN
ecletica-1308	212	27	administration	administration	NOUN
ecletica-1308	212	28	:	:	PUNCT
ecletica-1308	212	29	vincent	vincent	PROPN
ecletica-1308	212	30	n.	n.	PROPN
ecletica-1308	212	31	osabor	osabor	PROPN
ecletica-1308	212	32	,	,	PUNCT
ecletica-1308	212	33	peter	peter	PROPN
ecletica-1308	212	34	a.	a.	PROPN
ecletica-1308	212	35	neji	neji	PROPN
ecletica-1308	212	36	,	,	PUNCT
ecletica-1308	212	37	john	john	PROPN
ecletica-1308	212	38	a.	a.	PROPN
ecletica-1308	212	39	agwupuye	agwupuye	PROPN
ecletica-1308	212	40	resources	resources	PROPN
ecletica-1308	212	41	:	:	PUNCT
ecletica-1308	212	42	michael	michael	PROPN
ecletica-1308	212	43	a.	a.	PROPN
ecletica-1308	212	44	akpe	akpe	PROPN
ecletica-1308	212	45	,	,	PUNCT
ecletica-1308	212	46	stephen	stephen	PROPN
ecletica-1308	212	47	a.	a.	PROPN
ecletica-1308	212	48	adalikwu	adalikwu	PROPN
ecletica-1308	212	49	.	.	PUNCT
ecletica-1308	213	1	software	software	PROPN
ecletica-1308	213	2	:	:	PUNCT
ecletica-1308	213	3	terkumbur	terkumbur	PROPN
ecletica-1308	213	4	e.	e.	PROPN
ecletica-1308	213	5	gber	gber	PROPN
ecletica-1308	213	6	,	,	PUNCT
ecletica-1308	213	7	john	john	PROPN
ecletica-1308	213	8	a.	a.	PROPN
ecletica-1308	213	9	agwupuye	agwupuye	PROPN
ecletica-1308	213	10	supervision	supervision	PROPN
ecletica-1308	213	11	:	:	PUNCT
ecletica-1308	213	12	tabe	tabe	PROPN
ecletica-1308	213	13	n.	n.	PROPN
ecletica-1308	213	14	ntui	ntui	PROPN
ecletica-1308	213	15	,	,	PUNCT
ecletica-1308	213	16	vincent	vincent	PROPN
ecletica-1308	213	17	n.	n.	PROPN
ecletica-1308	213	18	osabor	osabor	PROPN
ecletica-1308	213	19	,	,	PUNCT
ecletica-1308	213	20	peter	peter	PROPN
ecletica-1308	213	21	a.	a.	PROPN
ecletica-1308	213	22	neji	neji	PROPN
ecletica-1308	213	23	validation	validation	PROPN
ecletica-1308	213	24	:	:	PUNCT
ecletica-1308	213	25	john	john	PROPN
ecletica-1308	213	26	a.	a.	PROPN
ecletica-1308	213	27	agwupuye	agwupuye	PROPN
ecletica-1308	213	28	,	,	PUNCT
ecletica-1308	213	29	terkumbur	terkumbur	PROPN
ecletica-1308	213	30	e.	e.	PROPN
ecletica-1308	213	31	gber	gber	PROPN
ecletica-1308	213	32	visualization	visualization	NOUN
ecletica-1308	213	33	:	:	PUNCT
ecletica-1308	213	34	john	john	PROPN
ecletica-1308	213	35	a.	a.	PROPN
ecletica-1308	213	36	agwupuye	agwupuye	PROPN
ecletica-1308	213	37	writing	write	VERB
ecletica-1308	213	38	–	–	PUNCT
ecletica-1308	213	39	original	original	ADJ
ecletica-1308	213	40	draft	draft	NOUN
ecletica-1308	213	41	:	:	PUNCT
ecletica-1308	213	42	terkumbur	terkumbur	PROPN
ecletica-1308	213	43	e.	e.	PROPN
ecletica-1308	213	44	gber	gber	PROPN
ecletica-1308	213	45	writing	write	VERB
ecletica-1308	213	46	–	–	PUNCT
ecletica-1308	213	47	review	review	NOUN
ecletica-1308	213	48	&	&	CCONJ
ecletica-1308	213	49	editing	editing	PROPN
ecletica-1308	213	50	:	:	PUNCT
ecletica-1308	213	51	john	john	PROPN
ecletica-1308	213	52	a.	a.	PROPN
ecletica-1308	213	53	agwupuye	agwupuye	PROPN
ecletica-1308	213	54	data	data	PROPN
ecletica-1308	213	55	availability	availability	PROPN
ecletica-1308	213	56	statement	statement	PROPN
ecletica-1308	213	57	gc	gc	PROPN
ecletica-1308	213	58	-	-	PUNCT
ecletica-1308	213	59	ms	ms	PROPN
ecletica-1308	213	60	,	,	PUNCT
ecletica-1308	213	61	ft	ft	PROPN
ecletica-1308	213	62	-	-	PUNCT
ecletica-1308	213	63	ir	ir	NOUN
ecletica-1308	213	64	analysis	analysis	NOUN
ecletica-1308	213	65	was	be	AUX
ecletica-1308	213	66	carried	carry	VERB
ecletica-1308	213	67	at	at	ADP
ecletica-1308	213	68	central	central	ADJ
ecletica-1308	213	69	laboratory	laboratory	NOUN
ecletica-1308	213	70	at	at	ADP
ecletica-1308	213	71	usman	usman	PROPN
ecletica-1308	213	72	dan	dan	PROPN
ecletica-1308	213	73	fodio	fodio	PROPN
ecletica-1308	213	74	university	university	PROPN
ecletica-1308	213	75	,	,	PUNCT
ecletica-1308	213	76	sokoto	sokoto	PROPN
ecletica-1308	213	77	–	–	PUNCT
ecletica-1308	213	78	nigeria	nigeria	PROPN
ecletica-1308	213	79	and	and	CCONJ
ecletica-1308	213	80	the	the	DET
ecletica-1308	213	81	dft	dft	PROPN
ecletica-1308	213	82	analysis	analysis	NOUN
ecletica-1308	213	83	was	be	AUX
ecletica-1308	213	84	coducted	coducte	VERB
ecletica-1308	213	85	using	use	VERB
ecletica-1308	213	86	gaussian	gaussian	NOUN
ecletica-1308	213	87	09	09	NUM
ecletica-1308	213	88	,	,	PUNCT
ecletica-1308	213	89	gaussview	gaussview	NOUN
ecletica-1308	213	90	6.0.16	6.0.16	NUM
ecletica-1308	213	91	,	,	PUNCT
ecletica-1308	213	92	and	and	CCONJ
ecletica-1308	213	93	multiwfn	multiwfn	NOUN
ecletica-1308	213	94	3.7	3.7	NUM
ecletica-1308	213	95	softwares	software	NOUN
ecletica-1308	213	96	.	.	PUNCT
ecletica-1308	214	1	funding	fund	VERB
ecletica-1308	214	2	not	not	PART
ecletica-1308	214	3	applicable	applicable	ADJ
ecletica-1308	214	4	.	.	PUNCT
ecletica-1308	215	1	acknowledgments	acknowledgment	NOUN
ecletica-1308	215	2	tabe	tabe	PROPN
ecletica-1308	215	3	ntui	ntui	PROPN
ecletica-1308	215	4	is	be	AUX
ecletica-1308	215	5	very	very	ADV
ecletica-1308	215	6	thankful	thankful	ADJ
ecletica-1308	215	7	to	to	ADP
ecletica-1308	215	8	his	his	PRON
ecletica-1308	215	9	supervisor	supervisor	NOUN
ecletica-1308	215	10	,	,	PUNCT
ecletica-1308	215	11	dr	dr	PROPN
ecletica-1308	215	12	.	.	PROPN
ecletica-1308	215	13	peter	peter	PROPN
ecletica-1308	215	14	neji	neji	PROPN
ecletica-1308	215	15	and	and	CCONJ
ecletica-1308	215	16	hitler	hitler	PROPN
ecletica-1308	215	17	louis	louis	VERB
ecletica-1308	215	18	for	for	ADP
ecletica-1308	215	19	his	his	PRON
ecletica-1308	215	20	immense	immense	ADJ
ecletica-1308	215	21	support	support	NOUN
ecletica-1308	215	22	and	and	CCONJ
ecletica-1308	215	23	contributions	contribution	NOUN
ecletica-1308	215	24	.	.	PUNCT
ecletica-1308	216	1	references	reference	NOUN
ecletica-1308	216	2	agwupuye	agwupuye	PROPN
ecletica-1308	216	3	,	,	PUNCT
ecletica-1308	216	4	j.	j.	PROPN
ecletica-1308	216	5	a.	a.	PROPN
ecletica-1308	216	6	;	;	PUNCT
ecletica-1308	216	7	louis	louis	PROPN
ecletica-1308	216	8	,	,	PUNCT
ecletica-1308	216	9	h.	h.	PROPN
ecletica-1308	216	10	;	;	PUNCT
ecletica-1308	216	11	enudi	enudi	PROPN
ecletica-1308	216	12	,	,	PUNCT
ecletica-1308	216	13	o.	o.	PROPN
ecletica-1308	216	14	c.	c.	PROPN
ecletica-1308	216	15	;	;	PUNCT
ecletica-1308	216	16	unimuke	unimuke	NOUN
ecletica-1308	216	17	,	,	PUNCT
ecletica-1308	216	18	t.	t.	PROPN
ecletica-1308	216	19	o.	o.	PROPN
ecletica-1308	216	20	;	;	PUNCT
ecletica-1308	216	21	edim	edim	PROPN
ecletica-1308	216	22	,	,	PUNCT
ecletica-1308	216	23	m.	m.	NOUN
ecletica-1308	216	24	m.	m.	PROPN
ecletica-1308	216	25	theoretical	theoretical	ADJ
ecletica-1308	216	26	insight	insight	NOUN
ecletica-1308	216	27	into	into	ADP
ecletica-1308	216	28	electronic	electronic	ADJ
ecletica-1308	216	29	and	and	CCONJ
ecletica-1308	216	30	molecular	molecular	ADJ
ecletica-1308	216	31	properties	property	NOUN
ecletica-1308	216	32	of	of	ADP
ecletica-1308	216	33	halogenated	halogenated	ADJ
ecletica-1308	216	34	(	(	PUNCT
ecletica-1308	216	35	f	f	X
ecletica-1308	216	36	,	,	PUNCT
ecletica-1308	216	37	cl	cl	NOUN
ecletica-1308	216	38	,	,	PUNCT
ecletica-1308	216	39	br	br	PROPN
ecletica-1308	216	40	)	)	PUNCT
ecletica-1308	216	41	and	and	CCONJ
ecletica-1308	216	42	heteroatom	heteroatom	NOUN
ecletica-1308	216	43	(	(	PUNCT
ecletica-1308	216	44	n	n	CCONJ
ecletica-1308	216	45	,	,	PUNCT
ecletica-1308	216	46	o	o	NOUN
ecletica-1308	216	47	,	,	PUNCT
ecletica-1308	216	48	s	s	PART
ecletica-1308	216	49	)	)	PUNCT
ecletica-1308	216	50	doped	doped	ADJ
ecletica-1308	216	51	cyclooctane	cyclooctane	NOUN
ecletica-1308	216	52	.	.	PUNCT
ecletica-1308	217	1	mater	mater	NOUN
ecletica-1308	217	2	.	.	PUNCT
ecletica-1308	217	3	chem	chem	PROPN
ecletica-1308	217	4	.	.	PUNCT
ecletica-1308	218	1	phys	phy	NOUN
ecletica-1308	218	2	.	.	PUNCT
ecletica-1308	219	1	2021a	2021a	NUM
ecletica-1308	219	2	,	,	PUNCT
ecletica-1308	219	3	275	275	NUM
ecletica-1308	219	4	,	,	PUNCT
ecletica-1308	219	5	125239	125239	NUM
ecletica-1308	219	6	.	.	PUNCT
ecletica-1308	220	1	https://doi.org/10.1016/j.matchemphys.2021.125239	https://doi.org/10.1016/j.matchemphys.2021.125239	PROPN
ecletica-1308	220	2	agwupuye	agwupuye	PROPN
ecletica-1308	220	3	,	,	PUNCT
ecletica-1308	220	4	j.	j.	PROPN
ecletica-1308	220	5	a.	a.	PROPN
ecletica-1308	220	6	;	;	PUNCT
ecletica-1308	220	7	louis	louis	PROPN
ecletica-1308	220	8	,	,	PUNCT
ecletica-1308	220	9	h.	h.	PROPN
ecletica-1308	220	10	;	;	PUNCT
ecletica-1308	220	11	unimuke	unimuke	NOUN
ecletica-1308	220	12	,	,	PUNCT
ecletica-1308	220	13	t.	t.	PROPN
ecletica-1308	220	14	o.	o.	PROPN
ecletica-1308	220	15	;	;	PUNCT
ecletica-1308	220	16	david	david	PROPN
ecletica-1308	220	17	,	,	PUNCT
ecletica-1308	220	18	p.	p.	PROPN
ecletica-1308	220	19	;	;	PUNCT
ecletica-1308	220	20	ubana	ubana	PROPN
ecletica-1308	220	21	,	,	PUNCT
ecletica-1308	220	22	e.	e.	PROPN
ecletica-1308	220	23	i.	i.	PROPN
ecletica-1308	220	24	;	;	PUNCT
ecletica-1308	220	25	moshood	moshood	PROPN
ecletica-1308	220	26	,	,	PUNCT
ecletica-1308	220	27	y.	y.	PROPN
ecletica-1308	220	28	l.	l.	PROPN
ecletica-1308	220	29	electronic	electronic	ADJ
ecletica-1308	220	30	structure	structure	NOUN
ecletica-1308	220	31	investigation	investigation	NOUN
ecletica-1308	220	32	of	of	ADP
ecletica-1308	220	33	the	the	DET
ecletica-1308	220	34	stability	stability	NOUN
ecletica-1308	220	35	,	,	PUNCT
ecletica-1308	220	36	reactivity	reactivity	NOUN
ecletica-1308	220	37	,	,	PUNCT
ecletica-1308	220	38	nbo	nbo	PROPN
ecletica-1308	220	39	analysis	analysis	NOUN
ecletica-1308	220	40	,	,	PUNCT
ecletica-1308	220	41	thermodynamics	thermodynamic	NOUN
ecletica-1308	220	42	,	,	PUNCT
ecletica-1308	220	43	and	and	CCONJ
ecletica-1308	220	44	the	the	DET
ecletica-1308	220	45	nature	nature	NOUN
ecletica-1308	220	46	of	of	ADP
ecletica-1308	220	47	the	the	DET
ecletica-1308	220	48	interactions	interaction	NOUN
ecletica-1308	220	49	in	in	ADP
ecletica-1308	220	50	methyl	methyl	NOUN
ecletica-1308	220	51	-	-	PUNCT
ecletica-1308	220	52	substituted	substitute	VERB
ecletica-1308	220	53	imidazolium	imidazolium	NOUN
ecletica-1308	220	54	-	-	PUNCT
ecletica-1308	220	55	based	base	VERB
ecletica-1308	220	56	ionic	ionic	ADJ
ecletica-1308	220	57	liquids	liquid	NOUN
ecletica-1308	220	58	.	.	PUNCT
ecletica-1308	221	1	j.	j.	PROPN
ecletica-1308	221	2	mol	mol	PROPN
ecletica-1308	221	3	.	.	PROPN
ecletica-1308	221	4	liq	liq	PROPN
ecletica-1308	221	5	.	.	PUNCT
ecletica-1308	222	1	2021b	2021b	NUM
ecletica-1308	222	2	,	,	PUNCT
ecletica-1308	222	3	337	337	NUM
ecletica-1308	222	4	,	,	PUNCT
ecletica-1308	222	5	116458	116458	NUM
ecletica-1308	222	6	.	.	PUNCT
ecletica-1308	223	1	https://doi.org/10.1016/j.molliq.2021.116458	https://doi.org/10.1016/j.molliq.2021.116458	ADJ
ecletica-1308	223	2	agwupuye	agwupuye	PROPN
ecletica-1308	223	3	,	,	PUNCT
ecletica-1308	223	4	j.	j.	PROPN
ecletica-1308	223	5	a.	a.	PROPN
ecletica-1308	223	6	;	;	PUNCT
ecletica-1308	223	7	neji	neji	PROPN
ecletica-1308	223	8	,	,	PUNCT
ecletica-1308	223	9	p.	p.	NOUN
ecletica-1308	223	10	a.	a.	NOUN
ecletica-1308	223	11	;	;	PUNCT
ecletica-1308	223	12	louis	louis	PROPN
ecletica-1308	223	13	,	,	PUNCT
ecletica-1308	223	14	h.	h.	PROPN
ecletica-1308	223	15	;	;	PUNCT
ecletica-1308	223	16	odey	odey	PROPN
ecletica-1308	223	17	,	,	PUNCT
ecletica-1308	223	18	j.	j.	PROPN
ecletica-1308	223	19	o.	o.	PROPN
ecletica-1308	223	20	;	;	PUNCT
ecletica-1308	223	21	unimuke	unimuke	NOUN
ecletica-1308	223	22	,	,	PUNCT
ecletica-1308	223	23	t.	t.	PROPN
ecletica-1308	223	24	o.	o.	PROPN
ecletica-1308	223	25	;	;	PUNCT
ecletica-1308	223	26	bisiong	bisiong	PROPN
ecletica-1308	223	27	,	,	PUNCT
ecletica-1308	223	28	e.	e.	PROPN
ecletica-1308	223	29	a.	a.	PROPN
ecletica-1308	223	30	;	;	PUNCT
ecletica-1308	223	31	ntui	ntui	PROPN
ecletica-1308	223	32	,	,	PUNCT
ecletica-1308	223	33	t.	t.	PROPN
ecletica-1308	223	34	n.	n.	PROPN
ecletica-1308	223	35	investigation	investigation	NOUN
ecletica-1308	223	36	on	on	ADP
ecletica-1308	223	37	electronic	electronic	ADJ
ecletica-1308	223	38	structure	structure	NOUN
ecletica-1308	223	39	,	,	PUNCT
ecletica-1308	223	40	vibrational	vibrational	ADJ
ecletica-1308	223	41	spectra	spectra	NOUN
ecletica-1308	223	42	,	,	PUNCT
ecletica-1308	223	43	nbo	nbo	PROPN
ecletica-1308	223	44	analysis	analysis	NOUN
ecletica-1308	223	45	,	,	PUNCT
ecletica-1308	223	46	and	and	CCONJ
ecletica-1308	223	47	molecular	molecular	ADJ
ecletica-1308	223	48	docking	docking	NOUN
ecletica-1308	223	49	studies	study	NOUN
ecletica-1308	223	50	of	of	ADP
ecletica-1308	223	51	aflatoxins	aflatoxin	NOUN
ecletica-1308	223	52	and	and	CCONJ
ecletica-1308	223	53	selected	select	VERB
ecletica-1308	223	54	emerging	emerge	VERB
ecletica-1308	223	55	mycotoxins	mycotoxin	NOUN
ecletica-1308	223	56	against	against	ADP
ecletica-1308	223	57	wild	wild	ADJ
ecletica-1308	223	58	-	-	PUNCT
ecletica-1308	223	59	type	type	NOUN
ecletica-1308	223	60	androgen	androgen	NOUN
ecletica-1308	223	61	receptor	receptor	NOUN
ecletica-1308	223	62	.	.	PUNCT
ecletica-1308	224	1	heliyon	heliyon	NOUN
ecletica-1308	224	2	.	.	PUNCT
ecletica-1308	225	1	2021c	2021c	NUM
ecletica-1308	225	2	,	,	PUNCT
ecletica-1308	225	3	7	7	NUM
ecletica-1308	225	4	(	(	PUNCT
ecletica-1308	225	5	7	7	NUM
ecletica-1308	225	6	)	)	PUNCT
ecletica-1308	225	7	,	,	PUNCT
ecletica-1308	225	8	e07544	e07544	PROPN
ecletica-1308	225	9	.	.	PUNCT
ecletica-1308	226	1	https://doi.org/10.1016/j.heliyon.2021.e07544	https://doi.org/10.1016/j.heliyon.2021.e07544	PROPN
ecletica-1308	226	2	armaković	armaković	PROPN
ecletica-1308	226	3	,	,	PUNCT
ecletica-1308	226	4	s.	s.	PROPN
ecletica-1308	226	5	;	;	PUNCT
ecletica-1308	226	6	armaković	armaković	PROPN
ecletica-1308	226	7	,	,	PUNCT
ecletica-1308	226	8	s.	s.	PROPN
ecletica-1308	226	9	j.	j.	PROPN
ecletica-1308	226	10	;	;	PUNCT
ecletica-1308	226	11	šetrajčić	šetrajčić	PROPN
ecletica-1308	226	12	,	,	PUNCT
ecletica-1308	226	13	j.	j.	PROPN
ecletica-1308	226	14	p.	p.	PROPN
ecletica-1308	226	15	;	;	PUNCT
ecletica-1308	226	16	šetrajčić	šetrajčić	PROPN
ecletica-1308	226	17	,	,	PUNCT
ecletica-1308	226	18	i.	i.	PROPN
ecletica-1308	226	19	j.	j.	PROPN
ecletica-1308	226	20	active	active	ADJ
ecletica-1308	226	21	components	component	NOUN
ecletica-1308	226	22	of	of	ADP
ecletica-1308	226	23	frequently	frequently	ADV
ecletica-1308	226	24	used	use	VERB
ecletica-1308	226	25	β	β	NOUN
ecletica-1308	226	26	-	-	NOUN
ecletica-1308	226	27	blockers	blocker	NOUN
ecletica-1308	226	28	from	from	ADP
ecletica-1308	226	29	the	the	DET
ecletica-1308	226	30	https://revista.iq.unesp.br/index.php/ecletica	https://revista.iq.unesp.br/index.php/ecletica	PROPN
ecletica-1308	226	31	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	PROPN
ecletica-1308	226	32	https://doi.org/10.1016/j.matchemphys.2021.125239	https://doi.org/10.1016/j.matchemphys.2021.125239	PROPN
ecletica-1308	226	33	https://doi.org/10.1016/j.matchemphys.2021.125239	https://doi.org/10.1016/j.matchemphys.2021.125239	PROPN
ecletica-1308	226	34	https://doi.org/10.1016/j.matchemphys.2021.125239	https://doi.org/10.1016/j.matchemphys.2021.125239	PROPN
ecletica-1308	226	35	https://doi.org/10.1016/j.matchemphys.2021.125239	https://doi.org/10.1016/j.matchemphys.2021.125239	PROPN
ecletica-1308	226	36	https://doi.org/10.1016/j.matchemphys.2021.125239	https://doi.org/10.1016/j.matchemphys.2021.125239	PROPN
ecletica-1308	226	37	https://doi.org/10.1016/j.matchemphys.2021.125239	https://doi.org/10.1016/j.matchemphys.2021.125239	PROPN
ecletica-1308	226	38	https://doi.org/10.1016/j.molliq.2021.116458	https://doi.org/10.1016/j.molliq.2021.116458	ADJ
ecletica-1308	226	39	https://doi.org/10.1016/j.molliq.2021.116458	https://doi.org/10.1016/j.molliq.2021.116458	ADJ
ecletica-1308	226	40	https://doi.org/10.1016/j.molliq.2021.116458	https://doi.org/10.1016/j.molliq.2021.116458	ADJ
ecletica-1308	226	41	https://doi.org/10.1016/j.molliq.2021.116458	https://doi.org/10.1016/j.molliq.2021.116458	ADJ
ecletica-1308	226	42	https://doi.org/10.1016/j.molliq.2021.116458	https://doi.org/10.1016/j.molliq.2021.116458	ADJ
ecletica-1308	226	43	https://doi.org/10.1016/j.molliq.2021.116458	https://doi.org/10.1016/j.molliq.2021.116458	ADJ
ecletica-1308	226	44	https://doi.org/10.1016/j.molliq.2021.116458	https://doi.org/10.1016/j.molliq.2021.116458	ADJ
ecletica-1308	226	45	https://doi.org/10.1016/j.heliyon.2021.e07544	https://doi.org/10.1016/j.heliyon.2021.e07544	X
ecletica-1308	226	46	https://doi.org/10.1016/j.heliyon.2021.e07544	https://doi.org/10.1016/j.heliyon.2021.e07544	X
ecletica-1308	226	47	https://doi.org/10.1016/j.heliyon.2021.e07544	https://doi.org/10.1016/j.heliyon.2021.e07544	X
ecletica-1308	226	48	https://doi.org/10.1016/j.heliyon.2021.e07544	https://doi.org/10.1016/j.heliyon.2021.e07544	X
ecletica-1308	226	49	https://doi.org/10.1016/j.heliyon.2021.e07544	https://doi.org/10.1016/j.heliyon.2021.e07544	X
ecletica-1308	226	50	https://doi.org/10.1016/j.heliyon.2021.e07544	https://doi.org/10.1016/j.heliyon.2021.e07544	X
ecletica-1308	226	51	https://doi.org/10.1016/j.heliyon.2021.e07544	https://doi.org/10.1016/j.heliyon.2021.e07544	X
ecletica-1308	226	52	https://doi.org/10.1007/s00894-012-1457-5	https://doi.org/10.1007/s00894-012-1457-5	NUM
ecletica-1308	226	53	https://doi.org/10.1007/s00894-012-1457-5	https://doi.org/10.1007/s00894-012-1457-5	NUM
ecletica-1308	226	54	original	original	ADJ
ecletica-1308	226	55	article	article	NOUN
ecletica-1308	226	56	revista.iq.unesp.br	revista.iq.unesp.br	PROPN
ecletica-1308	226	57	51	51	NUM
ecletica-1308	226	58	eclética	eclética	PROPN
ecletica-1308	226	59	química	química	PROPN
ecletica-1308	226	60	journal	journal	PROPN
ecletica-1308	226	61	,	,	PUNCT
ecletica-1308	226	62	vol	vol	NOUN
ecletica-1308	226	63	.	.	PROPN
ecletica-1308	227	1	47	47	NUM
ecletica-1308	227	2	,	,	PUNCT
ecletica-1308	227	3	n.	n.	NOUN
ecletica-1308	227	4	3	3	NUM
ecletica-1308	227	5	,	,	PUNCT
ecletica-1308	227	6	2022	2022	NUM
ecletica-1308	227	7	,	,	PUNCT
ecletica-1308	227	8	39	39	NUM
ecletica-1308	227	9	-	-	SYM
ecletica-1308	227	10	52	52	NUM
ecletica-1308	227	11	issn	issn	NOUN
ecletica-1308	227	12	:	:	PUNCT
ecletica-1308	227	13	1678	1678	NUM
ecletica-1308	227	14	-	-	SYM
ecletica-1308	227	15	4618	4618	NUM
ecletica-1308	227	16	doi	doi	NOUN
ecletica-1308	227	17	:	:	PUNCT
ecletica-1308	227	18	10.26850/1678	10.26850/1678	NUM
ecletica-1308	227	19	-	-	SYM
ecletica-1308	227	20	4618eqj.v47.3.2022.p39	4618eqj.v47.3.2022.p39	NUM
ecletica-1308	227	21	-	-	PUNCT
ecletica-1308	227	22	52	52	NUM
ecletica-1308	227	23	aspect	aspect	NOUN
ecletica-1308	227	24	of	of	ADP
ecletica-1308	227	25	computational	computational	ADJ
ecletica-1308	227	26	study	study	NOUN
ecletica-1308	227	27	.	.	PUNCT
ecletica-1308	228	1	j.	j.	PROPN
ecletica-1308	228	2	mol	mol	PROPN
ecletica-1308	228	3	.	.	PROPN
ecletica-1308	228	4	model	model	PROPN
ecletica-1308	228	5	.	.	PUNCT
ecletica-1308	229	1	2012	2012	NUM
ecletica-1308	229	2	,	,	PUNCT
ecletica-1308	229	3	18	18	NUM
ecletica-1308	229	4	(	(	PUNCT
ecletica-1308	229	5	9	9	NUM
ecletica-1308	229	6	)	)	PUNCT
ecletica-1308	229	7	,	,	PUNCT
ecletica-1308	229	8	4491–4501	4491–4501	NUM
ecletica-1308	229	9	.	.	PUNCT
ecletica-1308	230	1	https://doi.org/10.1007/s00894-012-1457-5	https://doi.org/10.1007/s00894-012-1457-5	NUM
ecletica-1308	230	2	barnes	barne	NOUN
ecletica-1308	230	3	k.	k.	PROPN
ecletica-1308	231	1	what	what	PRON
ecletica-1308	231	2	is	be	AUX
ecletica-1308	231	3	the	the	DET
ecletica-1308	231	4	steric	steric	ADJ
ecletica-1308	231	5	effect	effect	NOUN
ecletica-1308	231	6	in	in	ADP
ecletica-1308	231	7	organic	organic	ADJ
ecletica-1308	231	8	chemistry	chemistry	NOUN
ecletica-1308	231	9	?	?	PUNCT
ecletica-1308	232	1	definition	definition	NOUN
ecletica-1308	232	2	&	&	CCONJ
ecletica-1308	232	3	examples	example	NOUN
ecletica-1308	232	4	.	.	PUNCT
ecletica-1308	233	1	study.com	study.com	X
ecletica-1308	233	2	.	.	NOUN
ecletica-1308	233	3	2019	2019	NUM
ecletica-1308	233	4	.	.	PUNCT
ecletica-1308	234	1	https://study.com/academy/lesson/what-is-the-steric-effectin-organic-chemistry-definitionexamples.html#:~:text=the%20steric%20effect%20is%20w	https://study.com/academy/lesson/what-is-the-steric-effectin-organic-chemistry-definitionexamples.html#:~:text=the%20steric%20effect%20is%20w	NOUN
ecletica-1308	234	2	hen	hen	NOUN
ecletica-1308	234	3	,	,	PUNCT
ecletica-1308	234	4	occupy%20the%20same%20physical%20space	occupy%20the%20same%20physical%20space	NUM
ecletica-1308	234	5	(	(	PUNCT
ecletica-1308	234	6	accessed	access	VERB
ecletica-1308	234	7	2022	2022	NUM
ecletica-1308	234	8	-	-	SYM
ecletica-1308	234	9	06	06	NUM
ecletica-1308	234	10	-	-	PUNCT
ecletica-1308	234	11	26	26	NUM
ecletica-1308	234	12	)	)	PUNCT
ecletica-1308	234	13	.	.	PUNCT
ecletica-1308	235	1	bassey	bassey	NOUN
ecletica-1308	235	2	,	,	PUNCT
ecletica-1308	235	3	v.	v.	ADP
ecletica-1308	235	4	m.	m.	NOUN
ecletica-1308	235	5	;	;	PUNCT
ecletica-1308	235	6	apebende	apebende	PROPN
ecletica-1308	235	7	,	,	PUNCT
ecletica-1308	235	8	c.	c.	PROPN
ecletica-1308	235	9	g.	g.	PROPN
ecletica-1308	235	10	;	;	PUNCT
ecletica-1308	235	11	idante	idante	PROPN
ecletica-1308	235	12	,	,	PUNCT
ecletica-1308	235	13	p.	p.	PROPN
ecletica-1308	235	14	s.	s.	PROPN
ecletica-1308	235	15	;	;	PUNCT
ecletica-1308	235	16	louis	louis	PROPN
ecletica-1308	235	17	,	,	PUNCT
ecletica-1308	235	18	h.	h.	PROPN
ecletica-1308	235	19	;	;	PUNCT
ecletica-1308	235	20	emori	emori	PROPN
ecletica-1308	235	21	,	,	PUNCT
ecletica-1308	235	22	w.	w.	PROPN
ecletica-1308	235	23	;	;	PUNCT
ecletica-1308	235	24	cheng	cheng	PROPN
ecletica-1308	235	25	,	,	PUNCT
ecletica-1308	235	26	c.	c.	PROPN
ecletica-1308	235	27	r.	r.	PROPN
ecletica-1308	235	28	;	;	PUNCT
ecletica-1308	235	29	asogwa	asogwa	PROPN
ecletica-1308	235	30	,	,	PUNCT
ecletica-1308	235	31	f.	f.	PROPN
ecletica-1308	235	32	c.	c.	PROPN
ecletica-1308	235	33	vibrational	vibrational	PROPN
ecletica-1308	235	34	characterization	characterization	NOUN
ecletica-1308	235	35	and	and	CCONJ
ecletica-1308	235	36	molecular	molecular	ADJ
ecletica-1308	235	37	electronic	electronic	ADJ
ecletica-1308	235	38	investigations	investigation	NOUN
ecletica-1308	235	39	of	of	ADP
ecletica-1308	235	40	2acetyl-5	2acetyl-5	NUM
ecletica-1308	235	41	-	-	PUNCT
ecletica-1308	235	42	methylfuran	methylfuran	ADJ
ecletica-1308	235	43	using	use	VERB
ecletica-1308	235	44	ft	ft	PROPN
ecletica-1308	235	45	-	-	PUNCT
ecletica-1308	235	46	ir	ir	PROPN
ecletica-1308	235	47	,	,	PUNCT
ecletica-1308	235	48	ft	ft	NOUN
ecletica-1308	235	49	-	-	PUNCT
ecletica-1308	235	50	raman	raman	NOUN
ecletica-1308	235	51	,	,	PUNCT
ecletica-1308	235	52	uv	uv	NOUN
ecletica-1308	235	53	–	–	PUNCT
ecletica-1308	235	54	vis	vis	X
ecletica-1308	235	55	,	,	PUNCT
ecletica-1308	235	56	nmr	nmr	NOUN
ecletica-1308	235	57	,	,	PUNCT
ecletica-1308	235	58	and	and	CCONJ
ecletica-1308	235	59	dft	dft	PROPN
ecletica-1308	235	60	methods	method	NOUN
ecletica-1308	235	61	.	.	PUNCT
ecletica-1308	236	1	j.	j.	PROPN
ecletica-1308	236	2	fluoresc	fluoresc	PROPN
ecletica-1308	236	3	.	.	PUNCT
ecletica-1308	236	4	2022	2022	NUM
ecletica-1308	236	5	,	,	PUNCT
ecletica-1308	236	6	32	32	NUM
ecletica-1308	236	7	(	(	PUNCT
ecletica-1308	236	8	3	3	NUM
ecletica-1308	236	9	)	)	PUNCT
ecletica-1308	236	10	,	,	PUNCT
ecletica-1308	236	11	1005	1005	NUM
ecletica-1308	236	12	–	–	PUNCT
ecletica-1308	236	13	1017	1017	NUM
ecletica-1308	236	14	.	.	PUNCT
ecletica-1308	237	1	https://doi.org/10.1007/s10895-022-02903-8	https://doi.org/10.1007/s10895-022-02903-8	NUM
ecletica-1308	237	2	bhuvaneswari	bhuvaneswari	NOUN
ecletica-1308	237	3	,	,	PUNCT
ecletica-1308	237	4	r.	r.	PROPN
ecletica-1308	237	5	;	;	PUNCT
ecletica-1308	237	6	nagarajan	nagarajan	PROPN
ecletica-1308	237	7	,	,	PUNCT
ecletica-1308	237	8	v.	v.	PROPN
ecletica-1308	237	9	;	;	PUNCT
ecletica-1308	237	10	chandiramouli	chandiramouli	PROPN
ecletica-1308	237	11	,	,	PUNCT
ecletica-1308	237	12	r.	r.	PROPN
ecletica-1308	237	13	sensing	sense	VERB
ecletica-1308	237	14	studies	study	NOUN
ecletica-1308	237	15	of	of	ADP
ecletica-1308	237	16	ddt	ddt	PROPN
ecletica-1308	237	17	and	and	CCONJ
ecletica-1308	237	18	toxaphene	toxaphene	VERB
ecletica-1308	237	19	molecules	molecule	NOUN
ecletica-1308	237	20	using	use	VERB
ecletica-1308	237	21	chemi	chemi	NOUN
ecletica-1308	237	22	-	-	PUNCT
ecletica-1308	237	23	resistive	resistive	NOUN
ecletica-1308	237	24	β	β	ADJ
ecletica-1308	237	25	-	-	ADJ
ecletica-1308	237	26	antimonene	antimonene	ADJ
ecletica-1308	237	27	nanotubes	nanotube	NOUN
ecletica-1308	237	28	based	base	VERB
ecletica-1308	237	29	on	on	ADP
ecletica-1308	237	30	firstprinciples	firstprinciple	NOUN
ecletica-1308	237	31	insights	insight	NOUN
ecletica-1308	237	32	.	.	PUNCT
ecletica-1308	238	1	chem	chem	NOUN
ecletica-1308	238	2	.	.	PUNCT
ecletica-1308	239	1	phys	phy	NOUN
ecletica-1308	239	2	.	.	PUNCT
ecletica-1308	240	1	lett	lett	PROPN
ecletica-1308	240	2	.	.	PUNCT
ecletica-1308	241	1	2020	2020	NUM
ecletica-1308	241	2	,	,	PUNCT
ecletica-1308	241	3	757	757	NUM
ecletica-1308	241	4	,	,	PUNCT
ecletica-1308	241	5	137895	137895	NUM
ecletica-1308	241	6	.	.	PUNCT
ecletica-1308	242	1	https://doi.org/10.1016/j.cplett.2020.137895	https://doi.org/10.1016/j.cplett.2020.137895	ADJ
ecletica-1308	242	2	buah	buah	PROPN
ecletica-1308	242	3	-	-	PUNCT
ecletica-1308	242	4	kwofie	kwofie	PROPN
ecletica-1308	242	5	,	,	PUNCT
ecletica-1308	242	6	a.	a.	NOUN
ecletica-1308	242	7	;	;	PUNCT
ecletica-1308	242	8	humphries	humphrie	NOUN
ecletica-1308	242	9	,	,	PUNCT
ecletica-1308	242	10	m.	m.	PROPN
ecletica-1308	242	11	s.	s.	PROPN
ecletica-1308	242	12	;	;	PUNCT
ecletica-1308	242	13	pillay	pillay	PROPN
ecletica-1308	242	14	,	,	PUNCT
ecletica-1308	242	15	l.	l.	PROPN
ecletica-1308	242	16	bioaccumulation	bioaccumulation	PROPN
ecletica-1308	242	17	and	and	CCONJ
ecletica-1308	242	18	risk	risk	NOUN
ecletica-1308	242	19	assessment	assessment	NOUN
ecletica-1308	242	20	of	of	ADP
ecletica-1308	242	21	organochlorine	organochlorine	NOUN
ecletica-1308	242	22	pesticides	pesticide	NOUN
ecletica-1308	242	23	in	in	ADP
ecletica-1308	242	24	fish	fish	NOUN
ecletica-1308	242	25	from	from	ADP
ecletica-1308	242	26	a	a	DET
ecletica-1308	242	27	global	global	ADJ
ecletica-1308	242	28	biodiversity	biodiversity	NOUN
ecletica-1308	242	29	hotspot	hotspot	NOUN
ecletica-1308	242	30	:	:	PUNCT
ecletica-1308	242	31	isimangaliso	isimangaliso	PROPN
ecletica-1308	242	32	wetland	wetland	NOUN
ecletica-1308	242	33	park	park	PROPN
ecletica-1308	242	34	,	,	PUNCT
ecletica-1308	242	35	south	south	PROPN
ecletica-1308	242	36	africa	africa	PROPN
ecletica-1308	242	37	.	.	PUNCT
ecletica-1308	243	1	sci	sci	PROPN
ecletica-1308	243	2	.	.	PUNCT
ecletica-1308	244	1	total	total	PROPN
ecletica-1308	244	2	environ	environ	PROPN
ecletica-1308	244	3	.	.	PROPN
ecletica-1308	244	4	2018	2018	NUM
ecletica-1308	244	5	,	,	PUNCT
ecletica-1308	244	6	621	621	NUM
ecletica-1308	244	7	,	,	PUNCT
ecletica-1308	244	8	273–281	273–281	NUM
ecletica-1308	244	9	.	.	PUNCT
ecletica-1308	245	1	https://doi.org/10.1016/j.scitotenv.2017.11.212	https://doi.org/10.1016/j.scitotenv.2017.11.212	NUM
ecletica-1308	245	2	dennington	dennington	PROPN
ecletica-1308	245	3	,	,	PUNCT
ecletica-1308	245	4	r.	r.	PROPN
ecletica-1308	245	5	;	;	PUNCT
ecletica-1308	245	6	keith	keith	PROPN
ecletica-1308	245	7	,	,	PUNCT
ecletica-1308	245	8	t.	t.	PROPN
ecletica-1308	245	9	a.	a.	NOUN
ecletica-1308	245	10	;	;	PUNCT
ecletica-1308	245	11	millam	millam	PROPN
ecletica-1308	245	12	,	,	PUNCT
ecletica-1308	245	13	j.	j.	PROPN
ecletica-1308	245	14	m.	m.	PROPN
ecletica-1308	245	15	gaussview	gaussview	NOUN
ecletica-1308	245	16	6.0	6.0	NUM
ecletica-1308	245	17	.	.	PUNCT
ecletica-1308	246	1	16	16	NUM
ecletica-1308	246	2	.	.	PUNCT
ecletica-1308	246	3	semichem	semichem	PROPN
ecletica-1308	246	4	inc	inc	PROPN
ecletica-1308	246	5	.	.	PROPN
ecletica-1308	246	6	:	:	PUNCT
ecletica-1308	247	1	shawnee	shawnee	NOUN
ecletica-1308	247	2	mission	mission	NOUN
ecletica-1308	247	3	,	,	PUNCT
ecletica-1308	247	4	ks	ks	PROPN
ecletica-1308	247	5	,	,	PUNCT
ecletica-1308	247	6	usa	usa	PROPN
ecletica-1308	247	7	.	.	PROPN
ecletica-1308	247	8	2016	2016	NUM
ecletica-1308	247	9	.	.	PUNCT
ecletica-1308	248	1	enudi	enudi	PROPN
ecletica-1308	248	2	,	,	PUNCT
ecletica-1308	248	3	o.	o.	PROPN
ecletica-1308	248	4	c.	c.	PROPN
ecletica-1308	248	5	;	;	PUNCT
ecletica-1308	248	6	louis	louis	PROPN
ecletica-1308	248	7	,	,	PUNCT
ecletica-1308	248	8	h.	h.	PROPN
ecletica-1308	248	9	;	;	PUNCT
ecletica-1308	248	10	edim	edim	PROPN
ecletica-1308	248	11	,	,	PUNCT
ecletica-1308	248	12	m.	m.	NOUN
ecletica-1308	248	13	m.	m.	NOUN
ecletica-1308	248	14	;	;	PUNCT
ecletica-1308	248	15	agwupuye	agwupuye	PROPN
ecletica-1308	248	16	,	,	PUNCT
ecletica-1308	248	17	j.	j.	PROPN
ecletica-1308	248	18	a.	a.	PROPN
ecletica-1308	248	19	;	;	PUNCT
ecletica-1308	248	20	ekpen	ekpen	PROPN
ecletica-1308	248	21	,	,	PUNCT
ecletica-1308	248	22	f.	f.	PROPN
ecletica-1308	248	23	o.	o.	PROPN
ecletica-1308	248	24	;	;	PUNCT
ecletica-1308	248	25	bisong	bisong	PROPN
ecletica-1308	248	26	,	,	PUNCT
ecletica-1308	248	27	e.	e.	PROPN
ecletica-1308	248	28	a.	a.	PROPN
ecletica-1308	248	29	;	;	PUNCT
ecletica-1308	248	30	utsu	utsu	NOUN
ecletica-1308	248	31	,	,	PUNCT
ecletica-1308	248	32	p.	p.	NOUN
ecletica-1308	248	33	m.	m.	NOUN
ecletica-1308	249	1	understanding	understand	VERB
ecletica-1308	249	2	the	the	DET
ecletica-1308	249	3	aqueous	aqueous	ADJ
ecletica-1308	249	4	chemistry	chemistry	NOUN
ecletica-1308	249	5	of	of	ADP
ecletica-1308	249	6	quinoline	quinoline	NOUN
ecletica-1308	249	7	and	and	CCONJ
ecletica-1308	249	8	the	the	DET
ecletica-1308	249	9	diazanaphthalenes	diazanaphthalene	NOUN
ecletica-1308	249	10	:	:	PUNCT
ecletica-1308	249	11	insight	insight	NOUN
ecletica-1308	249	12	from	from	ADP
ecletica-1308	249	13	dft	dft	PROPN
ecletica-1308	249	14	study	study	PROPN
ecletica-1308	249	15	.	.	PUNCT
ecletica-1308	250	1	heliyon	heliyon	NOUN
ecletica-1308	250	2	.	.	PUNCT
ecletica-1308	251	1	2021	2021	NUM
ecletica-1308	251	2	,	,	PUNCT
ecletica-1308	251	3	7	7	NUM
ecletica-1308	251	4	(	(	PUNCT
ecletica-1308	251	5	7	7	NUM
ecletica-1308	251	6	)	)	PUNCT
ecletica-1308	251	7	,	,	PUNCT
ecletica-1308	251	8	e07531	e07531	NOUN
ecletica-1308	251	9	.	.	PUNCT
ecletica-1308	252	1	https://doi.org/10.1016/j.heliyon.2021.e07531	https://doi.org/10.1016/j.heliyon.2021.e07531	PROPN
ecletica-1308	252	2	frisch	frisch	PROPN
ecletica-1308	252	3	,	,	PUNCT
ecletica-1308	252	4	m.	m.	NOUN
ecletica-1308	252	5	j.	j.	PROPN
ecletica-1308	252	6	;	;	PUNCT
ecletica-1308	252	7	trucks	truck	NOUN
ecletica-1308	252	8	,	,	PUNCT
ecletica-1308	252	9	g.	g.	PROPN
ecletica-1308	252	10	w.	w.	PROPN
ecletica-1308	252	11	;	;	PUNCT
ecletica-1308	252	12	schlegel	schlegel	PROPN
ecletica-1308	252	13	,	,	PUNCT
ecletica-1308	252	14	h.	h.	PROPN
ecletica-1308	252	15	b.	b.	PROPN
ecletica-1308	252	16	;	;	PUNCT
ecletica-1308	252	17	scuseria	scuseria	PROPN
ecletica-1308	252	18	,	,	PUNCT
ecletica-1308	252	19	g.	g.	PROPN
ecletica-1308	252	20	e.	e.	PROPN
ecletica-1308	252	21	;	;	PUNCT
ecletica-1308	252	22	robb	robb	NOUN
ecletica-1308	252	23	,	,	PUNCT
ecletica-1308	252	24	m.	m.	NOUN
ecletica-1308	252	25	a.	a.	PROPN
ecletica-1308	252	26	;	;	PUNCT
ecletica-1308	252	27	cheeseman	cheeseman	PROPN
ecletica-1308	252	28	,	,	PUNCT
ecletica-1308	252	29	j.	j.	PROPN
ecletica-1308	252	30	r.	r.	PROPN
ecletica-1308	252	31	;	;	PUNCT
ecletica-1308	252	32	scalmani	scalmani	PROPN
ecletica-1308	252	33	,	,	PUNCT
ecletica-1308	252	34	g.	g.	PROPN
ecletica-1308	252	35	;	;	PUNCT
ecletica-1308	252	36	barone	barone	PROPN
ecletica-1308	252	37	,	,	PUNCT
ecletica-1308	252	38	v.	v.	PROPN
ecletica-1308	252	39	;	;	PUNCT
ecletica-1308	252	40	mennucci	mennucci	PROPN
ecletica-1308	252	41	,	,	PUNCT
ecletica-1308	252	42	b.	b.	PROPN
ecletica-1308	252	43	;	;	PUNCT
ecletica-1308	252	44	petersson	petersson	PROPN
ecletica-1308	252	45	,	,	PUNCT
ecletica-1308	252	46	g.	g.	PROPN
ecletica-1308	252	47	a.	a.	PROPN
ecletica-1308	252	48	;	;	PUNCT
ecletica-1308	253	1	nakatsuji	nakatsuji	PROPN
ecletica-1308	253	2	,	,	PUNCT
ecletica-1308	253	3	h.	h.	PROPN
ecletica-1308	253	4	;	;	PUNCT
ecletica-1308	253	5	caricato	caricato	PROPN
ecletica-1308	253	6	,	,	PUNCT
ecletica-1308	253	7	m.	m.	NOUN
ecletica-1308	253	8	;	;	PUNCT
ecletica-1308	253	9	li	li	PROPN
ecletica-1308	253	10	,	,	PUNCT
ecletica-1308	253	11	x.	x.	PROPN
ecletica-1308	253	12	;	;	PUNCT
ecletica-1308	253	13	hratchian	hratchian	PROPN
ecletica-1308	253	14	,	,	PUNCT
ecletica-1308	253	15	h.	h.	PROPN
ecletica-1308	253	16	p.	p.	PROPN
ecletica-1308	253	17	;	;	PUNCT
ecletica-1308	253	18	izmaylov	izmaylov	ADV
ecletica-1308	253	19	,	,	PUNCT
ecletica-1308	253	20	a.	a.	PROPN
ecletica-1308	253	21	f.	f.	PROPN
ecletica-1308	253	22	;	;	PUNCT
ecletica-1308	253	23	bloino	bloino	PROPN
ecletica-1308	253	24	,	,	PUNCT
ecletica-1308	253	25	j.	j.	PROPN
ecletica-1308	253	26	;	;	PUNCT
ecletica-1308	253	27	zheng	zheng	PROPN
ecletica-1308	253	28	,	,	PUNCT
ecletica-1308	253	29	g.	g.	PROPN
ecletica-1308	253	30	;	;	PUNCT
ecletica-1308	253	31	sonnenberg	sonnenberg	PROPN
ecletica-1308	253	32	,	,	PUNCT
ecletica-1308	253	33	j.	j.	PROPN
ecletica-1308	253	34	l.	l.	PROPN
ecletica-1308	253	35	;	;	PUNCT
ecletica-1308	253	36	hada	hada	PROPN
ecletica-1308	253	37	,	,	PUNCT
ecletica-1308	253	38	m.	m.	NOUN
ecletica-1308	253	39	;	;	PUNCT
ecletica-1308	253	40	ehara	ehara	PROPN
ecletica-1308	253	41	,	,	PUNCT
ecletica-1308	253	42	m.	m.	NOUN
ecletica-1308	253	43	;	;	PUNCT
ecletica-1308	253	44	toyota	toyota	PROPN
ecletica-1308	253	45	,	,	PUNCT
ecletica-1308	253	46	k.	k.	PROPN
ecletica-1308	253	47	;	;	PUNCT
ecletica-1308	253	48	fukuda	fukuda	PROPN
ecletica-1308	253	49	,	,	PUNCT
ecletica-1308	253	50	r.	r.	PROPN
ecletica-1308	253	51	;	;	PUNCT
ecletica-1308	253	52	hasegawa	hasegawa	PROPN
ecletica-1308	253	53	,	,	PUNCT
ecletica-1308	253	54	j.	j.	PROPN
ecletica-1308	253	55	;	;	PUNCT
ecletica-1308	253	56	ishida	ishida	PROPN
ecletica-1308	253	57	,	,	PUNCT
ecletica-1308	253	58	m.	m.	NOUN
ecletica-1308	253	59	;	;	PUNCT
ecletica-1308	253	60	nakajima	nakajima	PROPN
ecletica-1308	253	61	,	,	PUNCT
ecletica-1308	253	62	t.	t.	PROPN
ecletica-1308	253	63	;	;	PUNCT
ecletica-1308	253	64	honda	honda	NOUN
ecletica-1308	253	65	,	,	PUNCT
ecletica-1308	253	66	y.	y.	PROPN
ecletica-1308	253	67	;	;	PUNCT
ecletica-1308	253	68	kitao	kitao	PROPN
ecletica-1308	253	69	,	,	PUNCT
ecletica-1308	253	70	o.	o.	PROPN
ecletica-1308	253	71	;	;	PUNCT
ecletica-1308	253	72	nakai	nakai	PROPN
ecletica-1308	253	73	,	,	PUNCT
ecletica-1308	253	74	h.	h.	PROPN
ecletica-1308	253	75	;	;	PUNCT
ecletica-1308	253	76	vreven	vreven	VERB
ecletica-1308	253	77	,	,	PUNCT
ecletica-1308	253	78	t.	t.	PROPN
ecletica-1308	253	79	;	;	PUNCT
ecletica-1308	253	80	montgomery	montgomery	PROPN
ecletica-1308	253	81	jr	jr	PROPN
ecletica-1308	253	82	.	.	PROPN
ecletica-1308	253	83	,	,	PUNCT
ecletica-1308	253	84	j.	j.	PROPN
ecletica-1308	253	85	a.	a.	PROPN
ecletica-1308	253	86	;	;	PUNCT
ecletica-1308	253	87	peralta	peralta	PROPN
ecletica-1308	253	88	,	,	PUNCT
ecletica-1308	253	89	j.	j.	PROPN
ecletica-1308	253	90	e.	e.	PROPN
ecletica-1308	253	91	;	;	PUNCT
ecletica-1308	253	92	ogliaro	ogliaro	PROPN
ecletica-1308	253	93	,	,	PUNCT
ecletica-1308	253	94	f.	f.	PROPN
ecletica-1308	253	95	;	;	PUNCT
ecletica-1308	253	96	bearpark	bearpark	PROPN
ecletica-1308	253	97	,	,	PUNCT
ecletica-1308	253	98	m.	m.	NOUN
ecletica-1308	253	99	;	;	PUNCT
ecletica-1308	253	100	heyd	heyd	PROPN
ecletica-1308	253	101	,	,	PUNCT
ecletica-1308	253	102	j.	j.	PROPN
ecletica-1308	253	103	j.	j.	PROPN
ecletica-1308	253	104	;	;	PUNCT
ecletica-1308	253	105	brothers	brother	NOUN
ecletica-1308	253	106	,	,	PUNCT
ecletica-1308	253	107	e.	e.	PROPN
ecletica-1308	253	108	;	;	PUNCT
ecletica-1308	253	109	kudin	kudin	PROPN
ecletica-1308	253	110	,	,	PUNCT
ecletica-1308	253	111	k.	k.	PROPN
ecletica-1308	253	112	n.	n.	PROPN
ecletica-1308	253	113	;	;	PUNCT
ecletica-1308	253	114	staroverov	staroverov	X
ecletica-1308	253	115	,	,	PUNCT
ecletica-1308	253	116	v.	v.	ADP
ecletica-1308	253	117	n.	n.	NOUN
ecletica-1308	253	118	;	;	PUNCT
ecletica-1308	253	119	kobayashi	kobayashi	PROPN
ecletica-1308	253	120	,	,	PUNCT
ecletica-1308	253	121	r.	r.	PROPN
ecletica-1308	253	122	;	;	PUNCT
ecletica-1308	253	123	normand	normand	PROPN
ecletica-1308	253	124	,	,	PUNCT
ecletica-1308	253	125	j.	j.	PROPN
ecletica-1308	253	126	;	;	PUNCT
ecletica-1308	253	127	raghavachari	raghavachari	PROPN
ecletica-1308	253	128	,	,	PUNCT
ecletica-1308	253	129	k.	k.	PROPN
ecletica-1308	253	130	;	;	PUNCT
ecletica-1308	253	131	rendell	rendell	PROPN
ecletica-1308	253	132	,	,	PUNCT
ecletica-1308	253	133	a.	a.	NOUN
ecletica-1308	253	134	;	;	PUNCT
ecletica-1308	253	135	burant	burant	PROPN
ecletica-1308	253	136	,	,	PUNCT
ecletica-1308	253	137	j.	j.	PROPN
ecletica-1308	253	138	c.	c.	PROPN
ecletica-1308	253	139	;	;	PUNCT
ecletica-1308	253	140	iyengar	iyengar	PROPN
ecletica-1308	253	141	,	,	PUNCT
ecletica-1308	253	142	s.	s.	PROPN
ecletica-1308	253	143	s.	s.	PROPN
ecletica-1308	253	144	;	;	PUNCT
ecletica-1308	253	145	tomasi	tomasi	PROPN
ecletica-1308	253	146	,	,	PUNCT
ecletica-1308	253	147	j.	j.	PROPN
ecletica-1308	253	148	;	;	PUNCT
ecletica-1308	253	149	cossi	cossi	PROPN
ecletica-1308	253	150	,	,	PUNCT
ecletica-1308	253	151	m.	m.	NOUN
ecletica-1308	253	152	;	;	PUNCT
ecletica-1308	253	153	rega	rega	PROPN
ecletica-1308	253	154	,	,	PUNCT
ecletica-1308	253	155	n.	n.	NOUN
ecletica-1308	253	156	;	;	PUNCT
ecletica-1308	253	157	millam	millam	PROPN
ecletica-1308	253	158	,	,	PUNCT
ecletica-1308	253	159	j.	j.	PROPN
ecletica-1308	253	160	m.	m.	PROPN
ecletica-1308	253	161	;	;	PUNCT
ecletica-1308	253	162	klene	klene	PROPN
ecletica-1308	253	163	,	,	PUNCT
ecletica-1308	253	164	m.	m.	NOUN
ecletica-1308	253	165	;	;	PUNCT
ecletica-1308	253	166	knox	knox	PROPN
ecletica-1308	253	167	,	,	PUNCT
ecletica-1308	253	168	j.	j.	PROPN
ecletica-1308	253	169	e.	e.	PROPN
ecletica-1308	253	170	;	;	PUNCT
ecletica-1308	253	171	cross	cross	PROPN
ecletica-1308	253	172	,	,	PUNCT
ecletica-1308	253	173	j.	j.	PROPN
ecletica-1308	253	174	b.	b.	PROPN
ecletica-1308	253	175	;	;	PUNCT
ecletica-1308	253	176	bakken	bakken	PROPN
ecletica-1308	253	177	,	,	PUNCT
ecletica-1308	253	178	v.	v.	PROPN
ecletica-1308	253	179	;	;	PUNCT
ecletica-1308	253	180	adamo	adamo	PROPN
ecletica-1308	253	181	,	,	PUNCT
ecletica-1308	253	182	c.	c.	PROPN
ecletica-1308	253	183	;	;	PUNCT
ecletica-1308	253	184	jaramillo	jaramillo	PROPN
ecletica-1308	253	185	,	,	PUNCT
ecletica-1308	253	186	j.	j.	PROPN
ecletica-1308	253	187	;	;	PUNCT
ecletica-1308	253	188	gomperts	gomperts	PROPN
ecletica-1308	253	189	,	,	PUNCT
ecletica-1308	253	190	r.	r.	PROPN
ecletica-1308	253	191	;	;	PUNCT
ecletica-1308	253	192	stratmann	stratmann	PROPN
ecletica-1308	253	193	,	,	PUNCT
ecletica-1308	253	194	r.	r.	PROPN
ecletica-1308	253	195	e.	e.	PROPN
ecletica-1308	253	196	;	;	PUNCT
ecletica-1308	253	197	yazyev	yazyev	PROPN
ecletica-1308	253	198	,	,	PUNCT
ecletica-1308	253	199	o.	o.	PROPN
ecletica-1308	253	200	;	;	PUNCT
ecletica-1308	253	201	austin	austin	PROPN
ecletica-1308	253	202	,	,	PUNCT
ecletica-1308	253	203	a.	a.	PROPN
ecletica-1308	253	204	j.	j.	PROPN
ecletica-1308	253	205	;	;	PUNCT
ecletica-1308	253	206	cammi	cammi	PROPN
ecletica-1308	253	207	,	,	PUNCT
ecletica-1308	253	208	r	r	PROPN
ecletica-1308	253	209	..	..	PUNCT
ecletica-1308	253	210	;	;	PUNCT
ecletica-1308	253	211	pomelli	pomelli	PROPN
ecletica-1308	253	212	,	,	PUNCT
ecletica-1308	253	213	c.	c.	NOUN
ecletica-1308	253	214	;	;	PUNCT
ecletica-1308	253	215	ochterski	ochterski	PROPN
ecletica-1308	253	216	,	,	PUNCT
ecletica-1308	253	217	j.	j.	PROPN
ecletica-1308	253	218	w.	w.	PROPN
ecletica-1308	253	219	;	;	PUNCT
ecletica-1308	253	220	martin	martin	PROPN
ecletica-1308	253	221	,	,	PUNCT
ecletica-1308	253	222	r.	r.	PROPN
ecletica-1308	253	223	l.	l.	PROPN
ecletica-1308	253	224	;	;	PUNCT
ecletica-1308	253	225	morokuma	morokuma	PROPN
ecletica-1308	253	226	,	,	PUNCT
ecletica-1308	253	227	k.	k.	PROPN
ecletica-1308	253	228	;	;	PUNCT
ecletica-1308	253	229	zakrzewski	zakrzewski	PROPN
ecletica-1308	253	230	,	,	PUNCT
ecletica-1308	253	231	v.	v.	PROPN
ecletica-1308	253	232	g.	g.	PROPN
ecletica-1308	253	233	;	;	PUNCT
ecletica-1308	253	234	voth	voth	PROPN
ecletica-1308	253	235	,	,	PUNCT
ecletica-1308	253	236	g.	g.	PROPN
ecletica-1308	253	237	a.	a.	PROPN
ecletica-1308	253	238	;	;	PUNCT
ecletica-1308	253	239	salvador	salvador	PROPN
ecletica-1308	253	240	,	,	PUNCT
ecletica-1308	253	241	p.	p.	PROPN
ecletica-1308	253	242	;	;	PUNCT
ecletica-1308	253	243	dannenberg	dannenberg	PROPN
ecletica-1308	253	244	,	,	PUNCT
ecletica-1308	253	245	j.	j.	PROPN
ecletica-1308	253	246	j.	j.	PROPN
ecletica-1308	253	247	;	;	PUNCT
ecletica-1308	253	248	dapprich	dapprich	PROPN
ecletica-1308	253	249	,	,	PUNCT
ecletica-1308	253	250	s.	s.	PROPN
ecletica-1308	253	251	;	;	PUNCT
ecletica-1308	253	252	daniels	daniels	PROPN
ecletica-1308	253	253	,	,	PUNCT
ecletica-1308	253	254	a.	a.	PROPN
ecletica-1308	253	255	d.	d.	PROPN
ecletica-1308	253	256	;	;	PUNCT
ecletica-1308	253	257	farkas	farkas	PROPN
ecletica-1308	253	258	,	,	PUNCT
ecletica-1308	253	259	ö.	ö.	PROPN
ecletica-1308	253	260	;	;	PUNCT
ecletica-1308	253	261	foresman	foresman	PROPN
ecletica-1308	253	262	,	,	PUNCT
ecletica-1308	253	263	j.	j.	PROPN
ecletica-1308	253	264	b.	b.	PROPN
ecletica-1308	253	265	;	;	PUNCT
ecletica-1308	253	266	ortiz	ortiz	PROPN
ecletica-1308	253	267	,	,	PUNCT
ecletica-1308	253	268	j.	j.	PROPN
ecletica-1308	253	269	v.	v.	PROPN
ecletica-1308	253	270	;	;	PUNCT
ecletica-1308	253	271	cioslowski	cioslowski	PROPN
ecletica-1308	253	272	,	,	PUNCT
ecletica-1308	253	273	j.	j.	PROPN
ecletica-1308	253	274	;	;	PUNCT
ecletica-1308	253	275	fox	fox	PROPN
ecletica-1308	253	276	,	,	PUNCT
ecletica-1308	253	277	d.	d.	PROPN
ecletica-1308	253	278	j.	j.	PROPN
ecletica-1308	253	279	gaussian	gaussian	PROPN
ecletica-1308	253	280	09	09	NUM
ecletica-1308	254	1	(	(	PUNCT
ecletica-1308	254	2	gaussian	gaussian	PROPN
ecletica-1308	254	3	,	,	PUNCT
ecletica-1308	254	4	inc	inc	PROPN
ecletica-1308	254	5	.	.	PROPN
ecletica-1308	254	6	,	,	PUNCT
ecletica-1308	254	7	wallingford	wallingford	PROPN
ecletica-1308	254	8	ct	ct	PROPN
ecletica-1308	254	9	,	,	PUNCT
ecletica-1308	254	10	2009	2009	NUM
ecletica-1308	254	11	)	)	PUNCT
ecletica-1308	254	12	.	.	PUNCT
ecletica-1308	255	1	glendening	glendening	NOUN
ecletica-1308	255	2	,	,	PUNCT
ecletica-1308	255	3	e.	e.	PROPN
ecletica-1308	255	4	d.	d.	PROPN
ecletica-1308	255	5	;	;	PUNCT
ecletica-1308	255	6	badenhoop	badenhoop	PROPN
ecletica-1308	255	7	,	,	PUNCT
ecletica-1308	255	8	j.	j.	PROPN
ecletica-1308	255	9	k.	k.	PROPN
ecletica-1308	255	10	;	;	PUNCT
ecletica-1308	255	11	reed	reed	PROPN
ecletica-1308	255	12	,	,	PUNCT
ecletica-1308	255	13	a.	a.	PROPN
ecletica-1308	255	14	e.	e.	PROPN
ecletica-1308	255	15	;	;	PUNCT
ecletica-1308	255	16	carpenter	carpenter	PROPN
ecletica-1308	255	17	,	,	PUNCT
ecletica-1308	255	18	j.	j.	PROPN
ecletica-1308	255	19	e.	e.	PROPN
ecletica-1308	255	20	;	;	PUNCT
ecletica-1308	255	21	bohmann	bohmann	PROPN
ecletica-1308	255	22	,	,	PUNCT
ecletica-1308	255	23	j.	j.	PROPN
ecletica-1308	255	24	a.	a.	PROPN
ecletica-1308	255	25	;	;	PUNCT
ecletica-1308	256	1	morales	morale	NOUN
ecletica-1308	256	2	,	,	PUNCT
ecletica-1308	256	3	c.	c.	NOUN
ecletica-1308	256	4	m.	m.	NOUN
ecletica-1308	256	5	;	;	PUNCT
ecletica-1308	256	6	karafiloglou	karafiloglou	PROPN
ecletica-1308	256	7	,	,	PUNCT
ecletica-1308	256	8	p.	p.	PROPN
ecletica-1308	256	9	;	;	PUNCT
ecletica-1308	256	10	landis	landis	PROPN
ecletica-1308	256	11	,	,	PUNCT
ecletica-1308	256	12	c.	c.	PROPN
ecletica-1308	256	13	r.	r.	PROPN
ecletica-1308	256	14	;	;	PUNCT
ecletica-1308	256	15	weinhold	weinhold	PROPN
ecletica-1308	256	16	,	,	PUNCT
ecletica-1308	256	17	f.	f.	PROPN
ecletica-1308	256	18	nbo	nbo	PROPN
ecletica-1308	256	19	7.0	7.0	NUM
ecletica-1308	256	20	,	,	PUNCT
ecletica-1308	256	21	theoretical	theoretical	ADJ
ecletica-1308	256	22	chemistry	chemistry	NOUN
ecletica-1308	256	23	institute	institute	NOUN
ecletica-1308	256	24	,	,	PUNCT
ecletica-1308	256	25	university	university	PROPN
ecletica-1308	256	26	of	of	ADP
ecletica-1308	256	27	wisconsin	wisconsin	PROPN
ecletica-1308	256	28	,	,	PUNCT
ecletica-1308	256	29	madison	madison	PROPN
ecletica-1308	256	30	,	,	PUNCT
ecletica-1308	256	31	2018	2018	NUM
ecletica-1308	256	32	.	.	PUNCT
ecletica-1308	257	1	https://nbo7.chem.wisc.edu/biblio_css.htm	https://nbo7.chem.wisc.edu/biblio_css.htm	PROPN
ecletica-1308	257	2	(	(	PUNCT
ecletica-1308	257	3	accessed	access	VERB
ecletica-1308	257	4	2022	2022	NUM
ecletica-1308	257	5	-	-	SYM
ecletica-1308	257	6	06	06	NUM
ecletica-1308	257	7	-	-	PUNCT
ecletica-1308	257	8	26	26	NUM
ecletica-1308	257	9	)	)	PUNCT
ecletica-1308	257	10	.	.	PUNCT
ecletica-1308	258	1	hovmöller	hovmöller	PROPN
ecletica-1308	258	2	,	,	PUNCT
ecletica-1308	258	3	s.	s.	PROPN
ecletica-1308	258	4	;	;	PUNCT
ecletica-1308	258	5	smith	smith	PROPN
ecletica-1308	258	6	,	,	PUNCT
ecletica-1308	258	7	g.	g.	PROPN
ecletica-1308	258	8	;	;	PUNCT
ecletica-1308	258	9	kennard	kennard	PROPN
ecletica-1308	258	10	,	,	PUNCT
ecletica-1308	259	1	c.	c.	PROPN
ecletica-1308	259	2	h.	h.	PROPN
ecletica-1308	259	3	l.	l.	PROPN
ecletica-1308	259	4	structural	structural	ADJ
ecletica-1308	259	5	studies	study	NOUN
ecletica-1308	259	6	of	of	ADP
ecletica-1308	259	7	polychlorinated	polychlorinate	VERB
ecletica-1308	259	8	hydrocarbons	hydrocarbon	NOUN
ecletica-1308	259	9	.	.	PUNCT
ecletica-1308	260	1	v.	v.	ADV
ecletica-1308	260	2	1	1	NUM
ecletica-1308	260	3	,	,	PUNCT
ecletica-1308	260	4	1	1	NUM
ecletica-1308	260	5	,	,	PUNCT
ecletica-1308	260	6	1	1	NUM
ecletica-1308	260	7	,	,	PUNCT
ecletica-1308	260	8	2tetrachloro-2	2tetrachloro-2	NUM
ecletica-1308	260	9	,	,	PUNCT
ecletica-1308	260	10	2	2	NUM
ecletica-1308	260	11	-	-	PUNCT
ecletica-1308	260	12	bis	bis	ADJ
ecletica-1308	260	13	(	(	PUNCT
ecletica-1308	260	14	p	p	NOUN
ecletica-1308	260	15	-	-	PUNCT
ecletica-1308	260	16	chlorophenyl	chlorophenyl	NOUN
ecletica-1308	260	17	)	)	PUNCT
ecletica-1308	260	18	ethane	ethane	NOUN
ecletica-1308	260	19	and	and	CCONJ
ecletica-1308	260	20	1	1	NUM
ecletica-1308	260	21	,	,	PUNCT
ecletica-1308	260	22	1	1	NUM
ecletica-1308	260	23	,	,	PUNCT
ecletica-1308	260	24	1tribromo-2	1tribromo-2	NUM
ecletica-1308	260	25	,	,	PUNCT
ecletica-1308	260	26	2	2	NUM
ecletica-1308	260	27	-	-	PUNCT
ecletica-1308	260	28	bis	bis	ADJ
ecletica-1308	260	29	(	(	PUNCT
ecletica-1308	260	30	p	p	NOUN
ecletica-1308	260	31	-	-	PUNCT
ecletica-1308	260	32	chlorophenyl	chlorophenyl	NOUN
ecletica-1308	260	33	)	)	PUNCT
ecletica-1308	260	34	ethane	ethane	NOUN
ecletica-1308	260	35	.	.	PUNCT
ecletica-1308	261	1	acta	acta	PROPN
ecletica-1308	261	2	cryst	cryst	PROPN
ecletica-1308	261	3	.	.	PUNCT
ecletica-1308	262	1	1978	1978	NUM
ecletica-1308	262	2	,	,	PUNCT
ecletica-1308	262	3	b34	b34	X
ecletica-1308	262	4	(	(	PUNCT
ecletica-1308	262	5	10	10	NUM
ecletica-1308	262	6	)	)	PUNCT
ecletica-1308	262	7	,	,	PUNCT
ecletica-1308	262	8	3016–3021	3016–3021	NUM
ecletica-1308	262	9	.	.	PUNCT
ecletica-1308	263	1	https://doi.org/10.1107/s0567740878009942	https://doi.org/10.1107/s0567740878009942	PROPN
ecletica-1308	263	2	humphrey	humphrey	PROPN
ecletica-1308	263	3	,	,	PUNCT
ecletica-1308	263	4	w.	w.	PROPN
ecletica-1308	263	5	;	;	PUNCT
ecletica-1308	263	6	dalke	dalke	PROPN
ecletica-1308	263	7	,	,	PUNCT
ecletica-1308	263	8	a.	a.	NOUN
ecletica-1308	263	9	;	;	PUNCT
ecletica-1308	263	10	schulten	schulten	VERB
ecletica-1308	263	11	,	,	PUNCT
ecletica-1308	263	12	k.	k.	PROPN
ecletica-1308	263	13	vmd	vmd	PROPN
ecletica-1308	263	14	:	:	PUNCT
ecletica-1308	263	15	visual	visual	ADJ
ecletica-1308	263	16	molecular	molecular	ADJ
ecletica-1308	263	17	dynamics	dynamic	NOUN
ecletica-1308	263	18	.	.	PUNCT
ecletica-1308	264	1	j.	j.	PROPN
ecletica-1308	264	2	mol	mol	PROPN
ecletica-1308	264	3	.	.	PROPN
ecletica-1308	264	4	graph	graph	NOUN
ecletica-1308	264	5	.	.	PUNCT
ecletica-1308	265	1	1996	1996	NUM
ecletica-1308	265	2	,	,	PUNCT
ecletica-1308	265	3	14	14	NUM
ecletica-1308	265	4	(	(	PUNCT
ecletica-1308	265	5	1	1	NUM
ecletica-1308	265	6	)	)	PUNCT
ecletica-1308	265	7	,	,	PUNCT
ecletica-1308	265	8	33–38	33–38	NUM
ecletica-1308	265	9	.	.	PUNCT
ecletica-1308	266	1	https://doi.org/10.1016/0263-7855(96)00018-5	https://doi.org/10.1016/0263-7855(96)00018-5	PROPN
ecletica-1308	266	2	hyperchem	hyperchem	NOUN
ecletica-1308	266	3	,	,	PUNCT
ecletica-1308	266	4	t.	t.	PROPN
ecletica-1308	266	5	hyperchem	hyperchem	PROPN
ecletica-1308	266	6	8.07	8.07	NUM
ecletica-1308	266	7	,	,	PUNCT
ecletica-1308	266	8	hyperchem	hyperchem	NOUN
ecletica-1308	266	9	professional	professional	ADJ
ecletica-1308	266	10	program	program	NOUN
ecletica-1308	266	11	.	.	PUNCT
ecletica-1308	267	1	gainesville	gainesville	NOUN
ecletica-1308	267	2	,	,	PUNCT
ecletica-1308	267	3	hypercube	hypercube	NOUN
ecletica-1308	267	4	.	.	PUNCT
ecletica-1308	268	1	2001	2001	NUM
ecletica-1308	268	2	.	.	PUNCT
ecletica-1308	269	1	iramain	iramain	VERB
ecletica-1308	269	2	,	,	PUNCT
ecletica-1308	269	3	m.	m.	NOUN
ecletica-1308	269	4	a.	a.	PROPN
ecletica-1308	269	5	;	;	PUNCT
ecletica-1308	269	6	castillo	castillo	PROPN
ecletica-1308	269	7	,	,	PUNCT
ecletica-1308	269	8	m.	m.	NOUN
ecletica-1308	269	9	v.	v.	PROPN
ecletica-1308	269	10	;	;	PUNCT
ecletica-1308	269	11	davies	davy	NOUN
ecletica-1308	269	12	,	,	PUNCT
ecletica-1308	269	13	l.	l.	PROPN
ecletica-1308	269	14	;	;	PUNCT
ecletica-1308	269	15	manzur	manzur	PROPN
ecletica-1308	269	16	,	,	PUNCT
ecletica-1308	269	17	m.	m.	PROPN
ecletica-1308	269	18	e.	e.	PROPN
ecletica-1308	269	19	;	;	PUNCT
ecletica-1308	269	20	brandan	brandan	PROPN
ecletica-1308	269	21	,	,	PUNCT
ecletica-1308	269	22	s.	s.	PROPN
ecletica-1308	269	23	a.	a.	PROPN
ecletica-1308	269	24	structural	structural	PROPN
ecletica-1308	269	25	and	and	CCONJ
ecletica-1308	269	26	sqmff	sqmff	ADJ
ecletica-1308	269	27	study	study	NOUN
ecletica-1308	269	28	of	of	ADP
ecletica-1308	269	29	potent	potent	ADJ
ecletica-1308	269	30	insecticide	insecticide	NOUN
ecletica-1308	269	31	4′	4′	NUM
ecletica-1308	269	32	,	,	PUNCT
ecletica-1308	269	33	4′-ddt	4′-ddt	PROPN
ecletica-1308	269	34	combining	combine	VERB
ecletica-1308	269	35	the	the	DET
ecletica-1308	269	36	ft	ft	NOUN
ecletica-1308	269	37	-	-	PUNCT
ecletica-1308	269	38	ir	ir	PROPN
ecletica-1308	269	39	and	and	CCONJ
ecletica-1308	269	40	ft	ft	NOUN
ecletica-1308	269	41	-	-	PUNCT
ecletica-1308	269	42	raman	raman	NOUN
ecletica-1308	269	43	spectra	spectra	NOUN
ecletica-1308	269	44	with	with	ADP
ecletica-1308	269	45	dft	dft	PROPN
ecletica-1308	269	46	calculations	calculation	NOUN
ecletica-1308	269	47	.	.	PUNCT
ecletica-1308	270	1	j.	j.	PROPN
ecletica-1308	270	2	mol	mol	PROPN
ecletica-1308	270	3	.	.	PROPN
ecletica-1308	270	4	struct	struct	NOUN
ecletica-1308	270	5	.	.	PUNCT
ecletica-1308	271	1	2020	2020	NUM
ecletica-1308	271	2	,	,	PUNCT
ecletica-1308	271	3	1199	1199	NUM
ecletica-1308	271	4	,	,	PUNCT
ecletica-1308	271	5	126964	126964	NUM
ecletica-1308	271	6	.	.	PUNCT
ecletica-1308	272	1	https://doi.org/10.1016/j.molstruc.2019.126964	https://doi.org/10.1016/j.molstruc.2019.126964	PROPN
ecletica-1308	272	2	isborn	isborn	ADJ
ecletica-1308	272	3	,	,	PUNCT
ecletica-1308	272	4	c.	c.	NOUN
ecletica-1308	272	5	m.	m.	NOUN
ecletica-1308	272	6	;	;	PUNCT
ecletica-1308	272	7	leclercq	leclercq	PROPN
ecletica-1308	272	8	,	,	PUNCT
ecletica-1308	272	9	a.	a.	NOUN
ecletica-1308	272	10	;	;	PUNCT
ecletica-1308	272	11	vila	vila	PROPN
ecletica-1308	272	12	,	,	PUNCT
ecletica-1308	272	13	f.	f.	PROPN
ecletica-1308	272	14	d.	d.	PROPN
ecletica-1308	272	15	;	;	PUNCT
ecletica-1308	272	16	dalton	dalton	PROPN
ecletica-1308	272	17	,	,	PUNCT
ecletica-1308	272	18	j.	j.	PROPN
ecletica-1308	272	19	l.	l.	PROPN
ecletica-1308	272	20	;	;	PUNCT
ecletica-1308	272	21	brédas	brédas	PROPN
ecletica-1308	272	22	,	,	PUNCT
ecletica-1308	272	23	l.	l.	PROPN
ecletica-1308	272	24	r.	r.	PROPN
ecletica-1308	272	25	;	;	PUNCT
ecletica-1308	272	26	eichinger	eichinger	NOUN
ecletica-1308	272	27	,	,	PUNCT
ecletica-1308	272	28	b.	b.	PROPN
ecletica-1308	272	29	e.	e.	PROPN
ecletica-1308	272	30	;	;	PUNCT
ecletica-1308	272	31	robinson	robinson	PROPN
ecletica-1308	272	32	.	.	PUNCT
ecletica-1308	273	1	b.	b.	PROPN
ecletica-1308	273	2	h.	h.	PROPN
ecletica-1308	273	3	comparison	comparison	NOUN
ecletica-1308	273	4	of	of	ADP
ecletica-1308	273	5	static	static	ADJ
ecletica-1308	273	6	first	first	ADJ
ecletica-1308	273	7	hyperpolarizabilities	hyperpolarizabilitie	NOUN
ecletica-1308	273	8	calculated	calculate	VERB
ecletica-1308	273	9	with	with	ADP
ecletica-1308	273	10	various	various	ADJ
ecletica-1308	273	11	quantum	quantum	ADJ
ecletica-1308	273	12	mechanical	mechanical	ADJ
ecletica-1308	273	13	methods	method	NOUN
ecletica-1308	273	14	.	.	PUNCT
ecletica-1308	274	1	j.	j.	PROPN
ecletica-1308	274	2	phys	phys	PROPN
ecletica-1308	274	3	.	.	PUNCT
ecletica-1308	275	1	chem	chem	PROPN
ecletica-1308	275	2	.	.	PUNCT
ecletica-1308	276	1	a.	a.	NOUN
ecletica-1308	276	2	2007	2007	NUM
ecletica-1308	276	3	,	,	PUNCT
ecletica-1308	276	4	111	111	NUM
ecletica-1308	276	5	(	(	PUNCT
ecletica-1308	276	6	7	7	NUM
ecletica-1308	276	7	)	)	PUNCT
ecletica-1308	276	8	1319–1327	1319–1327	NUM
ecletica-1308	276	9	.	.	PUNCT
ecletica-1308	277	1	https://doi.org/10.1021/jp064096	https://doi.org/10.1021/jp064096	X
ecletica-1308	277	2	g	g	PROPN
ecletica-1308	277	3	khalid	khalid	PROPN
ecletica-1308	277	4	,	,	PUNCT
ecletica-1308	277	5	m.	m.	NOUN
ecletica-1308	277	6	;	;	PUNCT
ecletica-1308	277	7	ali	ali	PROPN
ecletica-1308	277	8	,	,	PUNCT
ecletica-1308	277	9	a.	a.	PROPN
ecletica-1308	277	10	;	;	PUNCT
ecletica-1308	277	11	adeel	adeel	PROPN
ecletica-1308	277	12	,	,	PUNCT
ecletica-1308	277	13	m.	m.	NOUN
ecletica-1308	277	14	;	;	PUNCT
ecletica-1308	277	15	din	din	PROPN
ecletica-1308	277	16	,	,	PUNCT
ecletica-1308	277	17	z.	z.	PROPN
ecletica-1308	277	18	u.	u.	PROPN
ecletica-1308	277	19	;	;	PUNCT
ecletica-1308	277	20	tahir	tahir	PROPN
ecletica-1308	277	21	,	,	PUNCT
ecletica-1308	277	22	m.	m.	NOUN
ecletica-1308	277	23	n.	n.	PROPN
ecletica-1308	277	24	;	;	PUNCT
ecletica-1308	277	25	rodrigues	rodrigue	NOUN
ecletica-1308	277	26	-	-	PUNCT
ecletica-1308	277	27	filho	filho	PROPN
ecletica-1308	277	28	,	,	PUNCT
ecletica-1308	277	29	e.	e.	PROPN
ecletica-1308	277	30	;	;	PUNCT
ecletica-1308	277	31	khan	khan	PROPN
ecletica-1308	277	32	,	,	PUNCT
ecletica-1308	277	33	m.	m.	NOUN
ecletica-1308	277	34	u.	u.	PROPN
ecletica-1308	277	35	facile	facile	ADJ
ecletica-1308	277	36	preparation	preparation	NOUN
ecletica-1308	277	37	,	,	PUNCT
ecletica-1308	277	38	characterization	characterization	NOUN
ecletica-1308	277	39	,	,	PUNCT
ecletica-1308	277	40	sc	sc	PROPN
ecletica-1308	277	41	-	-	PUNCT
ecletica-1308	277	42	xrd	xrd	PROPN
ecletica-1308	277	43	and	and	CCONJ
ecletica-1308	277	44	dft	dft	PROPN
ecletica-1308	277	45	/	/	SYM
ecletica-1308	277	46	dtdft	dtdft	NOUN
ecletica-1308	277	47	study	study	NOUN
ecletica-1308	277	48	of	of	ADP
ecletica-1308	277	49	diversely	diversely	ADV
ecletica-1308	277	50	functionalized	functionalize	VERB
ecletica-1308	277	51	unsymmetrical	unsymmetrical	ADJ
ecletica-1308	277	52	bis	bis	ADJ
ecletica-1308	277	53	-	-	ADJ
ecletica-1308	277	54	aryl	aryl	NOUN
ecletica-1308	277	55	-	-	PUNCT
ecletica-1308	277	56	α	α	NOUN
ecletica-1308	277	57	,	,	PUNCT
ecletica-1308	277	58	βunsaturated	βunsaturate	VERB
ecletica-1308	277	59	ketone	ketone	NOUN
ecletica-1308	277	60	derivatives	derivative	NOUN
ecletica-1308	277	61	.	.	PUNCT
ecletica-1308	278	1	j.	j.	PROPN
ecletica-1308	278	2	mol	mol	PROPN
ecletica-1308	278	3	.	.	PROPN
ecletica-1308	278	4	struct	struct	NOUN
ecletica-1308	278	5	.	.	PUNCT
ecletica-1308	279	1	2020	2020	NUM
ecletica-1308	279	2	,	,	PUNCT
ecletica-1308	279	3	1206	1206	NUM
ecletica-1308	279	4	,	,	PUNCT
ecletica-1308	279	5	127755	127755	NUM
ecletica-1308	279	6	.	.	PUNCT
ecletica-1308	280	1	https://doi.org/10.1016/j.molstruc.2020.127755	https://doi.org/10.1016/j.molstruc.2020.127755	PROPN
ecletica-1308	280	2	kowenje	kowenje	PROPN
ecletica-1308	280	3	,	,	PUNCT
ecletica-1308	280	4	c.	c.	PROPN
ecletica-1308	280	5	o.	o.	PROPN
ecletica-1308	280	6	;	;	PUNCT
ecletica-1308	280	7	osewe	osewe	PROPN
ecletica-1308	280	8	,	,	PUNCT
ecletica-1308	280	9	e.	e.	PROPN
ecletica-1308	280	10	t.	t.	PROPN
ecletica-1308	280	11	;	;	PUNCT
ecletica-1308	280	12	lalah	lalah	PROPN
ecletica-1308	280	13	,	,	PUNCT
ecletica-1308	280	14	j.	j.	PROPN
ecletica-1308	280	15	o.	o.	PROPN
ecletica-1308	280	16	effects	effect	NOUN
ecletica-1308	280	17	of	of	ADP
ecletica-1308	280	18	faujasite	faujasite	ADJ
ecletica-1308	280	19	x	x	NOUN
ecletica-1308	280	20	and	and	CCONJ
ecletica-1308	280	21	y	y	PROPN
ecletica-1308	280	22	zeolites	zeolite	NOUN
ecletica-1308	280	23	on	on	ADP
ecletica-1308	280	24	the	the	DET
ecletica-1308	280	25	1,1,1trichloro-2	1,1,1trichloro-2	NUM
ecletica-1308	280	26	,	,	PUNCT
ecletica-1308	280	27	2’bis	2’bis	NUM
ecletica-1308	280	28	(	(	PUNCT
ecletica-1308	280	29	pchlorophenyl	pchlorophenyl	NOUN
ecletica-1308	280	30	)	)	PUNCT
ecletica-1308	280	31	ethane	ethane	NOUN
ecletica-1308	280	32	(	(	PUNCT
ecletica-1308	280	33	ddt	ddt	PROPN
ecletica-1308	280	34	)	)	PUNCT
ecletica-1308	280	35	degradation	degradation	NOUN
ecletica-1308	280	36	during	during	ADP
ecletica-1308	280	37	water	water	NOUN
ecletica-1308	280	38	purification	purification	NOUN
ecletica-1308	280	39	.	.	PUNCT
ecletica-1308	281	1	int	int	NOUN
ecletica-1308	281	2	.	.	PUNCT
ecletica-1308	282	1	j.	j.	PROPN
ecletica-1308	282	2	environ	environ	PROPN
ecletica-1308	282	3	.	.	PROPN
ecletica-1308	282	4	pollut	pollut	PROPN
ecletica-1308	282	5	.	.	PUNCT
ecletica-1308	283	1	2013	2013	NUM
ecletica-1308	283	2	,	,	PUNCT
ecletica-1308	283	3	1	1	NUM
ecletica-1308	283	4	(	(	PUNCT
ecletica-1308	283	5	1	1	NUM
ecletica-1308	283	6	)	)	PUNCT
ecletica-1308	283	7	,	,	PUNCT
ecletica-1308	283	8	9–15	9–15	PROPN
ecletica-1308	283	9	.	.	PUNCT
ecletica-1308	284	1	https://doi.org/10.11648/j.ijepp.20130101.12	https://doi.org/10.11648/j.ijepp.20130101.12	PROPN
ecletica-1308	284	2	lee	lee	PROPN
ecletica-1308	284	3	,	,	PUNCT
ecletica-1308	284	4	c.	c.	PROPN
ecletica-1308	284	5	;	;	PUNCT
ecletica-1308	284	6	yang	yang	PROPN
ecletica-1308	284	7	,	,	PUNCT
ecletica-1308	284	8	w.	w.	PROPN
ecletica-1308	284	9	;	;	PUNCT
ecletica-1308	284	10	parr	parr	PROPN
ecletica-1308	284	11	,	,	PUNCT
ecletica-1308	284	12	r.	r.	PROPN
ecletica-1308	284	13	g.	g.	PROPN
ecletica-1308	284	14	development	development	PROPN
ecletica-1308	284	15	of	of	ADP
ecletica-1308	284	16	the	the	DET
ecletica-1308	284	17	collesalveti	collesalveti	NOUN
ecletica-1308	284	18	correlation	correlation	NOUN
ecletica-1308	284	19	energy	energy	NOUN
ecletica-1308	284	20	formula	formula	NOUN
ecletica-1308	284	21	into	into	ADP
ecletica-1308	284	22	a	a	DET
ecletica-1308	284	23	functional	functional	NOUN
ecletica-1308	284	24	of	of	ADP
ecletica-1308	284	25	the	the	DET
ecletica-1308	284	26	electron	electron	NOUN
ecletica-1308	284	27	density	density	NOUN
ecletica-1308	284	28	.	.	PUNCT
ecletica-1308	285	1	phys	phy	NOUN
ecletica-1308	285	2	.	.	PUNCT
ecletica-1308	286	1	rev	rev	PROPN
ecletica-1308	286	2	.	.	PROPN
ecletica-1308	286	3	b.	b.	PROPN
ecletica-1308	286	4	1988	1988	NUM
ecletica-1308	286	5	,	,	PUNCT
ecletica-1308	286	6	37	37	NUM
ecletica-1308	286	7	(	(	PUNCT
ecletica-1308	286	8	2	2	NUM
ecletica-1308	286	9	)	)	PUNCT
ecletica-1308	286	10	,	,	PUNCT
ecletica-1308	286	11	785–789	785–789	NUM
ecletica-1308	286	12	.	.	PUNCT
ecletica-1308	286	13	https://doi.org/10.1103/physrevb.37.785	https://doi.org/10.1103/physrevb.37.785	PROPN
ecletica-1308	286	14	liu	liu	PROPN
ecletica-1308	286	15	,	,	PUNCT
ecletica-1308	286	16	z.	z.	PROPN
ecletica-1308	286	17	;	;	PUNCT
ecletica-1308	286	18	lu	lu	PROPN
ecletica-1308	286	19	,	,	PUNCT
ecletica-1308	286	20	t.	t.	PROPN
ecletica-1308	286	21	;	;	PUNCT
ecletica-1308	286	22	chen	chen	PROPN
ecletica-1308	286	23	,	,	PUNCT
ecletica-1308	286	24	q.	q.	PROPN
ecletica-1308	286	25	an	an	DET
ecletica-1308	286	26	sp	sp	NOUN
ecletica-1308	286	27	-	-	PUNCT
ecletica-1308	286	28	hybridized	hybridize	VERB
ecletica-1308	286	29	all	all	ADJ
ecletica-1308	286	30	-	-	PUNCT
ecletica-1308	286	31	carboatomic	carboatomic	ADJ
ecletica-1308	286	32	ring	ring	NOUN
ecletica-1308	286	33	,	,	PUNCT
ecletica-1308	286	34	cyclo[18]carbon	cyclo[18]carbon	NOUN
ecletica-1308	286	35	:	:	PUNCT
ecletica-1308	286	36	electronic	electronic	ADJ
ecletica-1308	286	37	structure	structure	NOUN
ecletica-1308	286	38	,	,	PUNCT
ecletica-1308	286	39	electronic	electronic	ADJ
ecletica-1308	286	40	spectrum	spectrum	NOUN
ecletica-1308	286	41	,	,	PUNCT
ecletica-1308	286	42	and	and	CCONJ
ecletica-1308	286	43	optical	optical	ADJ
ecletica-1308	286	44	nonlinearity	nonlinearity	NOUN
ecletica-1308	286	45	.	.	PUNCT
ecletica-1308	287	1	carbon	carbon	NOUN
ecletica-1308	287	2	2020	2020	NUM
ecletica-1308	287	3	,	,	PUNCT
ecletica-1308	287	4	165	165	NUM
ecletica-1308	287	5	,	,	PUNCT
ecletica-1308	287	6	461	461	NUM
ecletica-1308	287	7	–	–	PUNCT
ecletica-1308	287	8	467	467	NUM
ecletica-1308	287	9	.	.	PUNCT
ecletica-1308	288	1	https://doi.org/10.1016/j.carbon.2020.05.023	https://doi.org/10.1016/j.carbon.2020.05.023	NUM
ecletica-1308	288	2	lu	lu	PROPN
ecletica-1308	288	3	,	,	PUNCT
ecletica-1308	288	4	t.	t.	PROPN
ecletica-1308	288	5	;	;	PUNCT
ecletica-1308	288	6	chen	chen	PROPN
ecletica-1308	288	7	,	,	PUNCT
ecletica-1308	288	8	f.	f.	PROPN
ecletica-1308	288	9	multiwfn	multiwfn	PROPN
ecletica-1308	288	10	:	:	PUNCT
ecletica-1308	288	11	a	a	DET
ecletica-1308	288	12	multifunctional	multifunctional	ADJ
ecletica-1308	288	13	wavefunction	wavefunction	NOUN
ecletica-1308	288	14	analyzer	analyzer	NOUN
ecletica-1308	288	15	.	.	PUNCT
ecletica-1308	289	1	j.	j.	PROPN
ecletica-1308	289	2	comput	comput	PROPN
ecletica-1308	289	3	.	.	PUNCT
ecletica-1308	290	1	chem	chem	PROPN
ecletica-1308	290	2	.	.	PUNCT
ecletica-1308	291	1	2012	2012	NUM
ecletica-1308	291	2	,	,	PUNCT
ecletica-1308	291	3	33	33	NUM
ecletica-1308	291	4	(	(	PUNCT
ecletica-1308	291	5	5	5	NUM
ecletica-1308	291	6	)	)	PUNCT
ecletica-1308	291	7	,	,	PUNCT
ecletica-1308	291	8	580–592	580–592	NUM
ecletica-1308	291	9	.	.	PUNCT
ecletica-1308	292	1	https://doi.org/10.1002/jcc.22885	https://doi.org/10.1002/jcc.22885	PROPN
ecletica-1308	292	2	lu	lu	PROPN
ecletica-1308	292	3	,	,	PUNCT
ecletica-1308	292	4	t.	t.	PROPN
ecletica-1308	292	5	multiwfn	multiwfn	PROPN
ecletica-1308	292	6	(	(	PUNCT
ecletica-1308	292	7	a	a	DET
ecletica-1308	292	8	multifunctional	multifunctional	ADJ
ecletica-1308	292	9	wavefunction	wavefunction	NOUN
ecletica-1308	292	10	analyzer	analyzer	NOUN
ecletica-1308	292	11	)	)	PUNCT
ecletica-1308	292	12	,	,	PUNCT
ecletica-1308	292	13	software	software	NOUN
ecletica-1308	292	14	manual	manual	NOUN
ecletica-1308	292	15	.	.	PUNCT
ecletica-1308	293	1	beijing	beijing	PROPN
ecletica-1308	293	2	kein	kein	PROPN
ecletica-1308	293	3	research	research	PROPN
ecletica-1308	293	4	center	center	PROPN
ecletica-1308	293	5	for	for	ADP
ecletica-1308	293	6	natural	natural	ADJ
ecletica-1308	293	7	sciences	science	NOUN
ecletica-1308	293	8	;	;	PUNCT
ecletica-1308	293	9	version	version	NOUN
ecletica-1308	293	10	3.4	3.4	NUM
ecletica-1308	293	11	,	,	PUNCT
ecletica-1308	293	12	2017	2017	NUM
ecletica-1308	293	13	.	.	PUNCT
ecletica-1308	294	1	https://web.mit.edu/multiwfn_v3.4/manual_3.4.pdf	https://web.mit.edu/multiwfn_v3.4/manual_3.4.pdf	VERB
ecletica-1308	294	2	(	(	PUNCT
ecletica-1308	294	3	accessed	access	VERB
ecletica-1308	294	4	2022	2022	NUM
ecletica-1308	294	5	-	-	SYM
ecletica-1308	294	6	06	06	NUM
ecletica-1308	294	7	-	-	PUNCT
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ecletica-1308	306	30	molecularly	molecularly	ADV
ecletica-1308	306	31	imprinted	imprint	VERB
ecletica-1308	306	32	polymer	polymer	NOUN
ecletica-1308	306	33	nanocomposites	nanocomposite	NOUN
ecletica-1308	306	34	based	base	VERB
ecletica-1308	306	35	electrochemical	electrochemical	ADJ
ecletica-1308	306	36	impedance	impedance	NOUN
ecletica-1308	306	37	sensor	sensor	NOUN
ecletica-1308	306	38	for	for	ADP
ecletica-1308	306	39	the	the	DET
ecletica-1308	306	40	selective	selective	ADJ
ecletica-1308	306	41	separation	separation	NOUN
ecletica-1308	306	42	and	and	CCONJ
ecletica-1308	306	43	sensitive	sensitive	ADJ
ecletica-1308	306	44	determination	determination	NOUN
ecletica-1308	306	45	of	of	ADP
ecletica-1308	306	46	dichlorodiphenyltrichloroethane	dichlorodiphenyltrichloroethane	NOUN
ecletica-1308	306	47	(	(	PUNCT
ecletica-1308	306	48	ddt	ddt	PROPN
ecletica-1308	306	49	)	)	PUNCT
ecletica-1308	306	50	.	.	PUNCT
ecletica-1308	307	1	anal	anal	PROPN
ecletica-1308	307	2	.	.	PUNCT
ecletica-1308	308	1	chim	chim	PROPN
ecletica-1308	308	2	.	.	PUNCT
ecletica-1308	309	1	acta	acta	PROPN
ecletica-1308	309	2	.	.	PUNCT
ecletica-1308	310	1	2020	2020	NUM
ecletica-1308	310	2	,	,	PUNCT
ecletica-1308	310	3	1095	1095	NUM
ecletica-1308	310	4	,	,	PUNCT
ecletica-1308	310	5	82–92	82–92	NUM
ecletica-1308	310	6	.	.	PUNCT
ecletica-1308	311	1	https://doi.org/10.1016/j.aca.2019.10.027	https://doi.org/10.1016/j.aca.2019.10.027	PROPN
ecletica-1308	311	2	pagadala	pagadala	NOUN
ecletica-1308	311	3	,	,	PUNCT
ecletica-1308	311	4	n.	n.	PROPN
ecletica-1308	311	5	s.	s.	PROPN
ecletica-1308	311	6	;	;	PUNCT
ecletica-1308	311	7	syed	sye	VERB
ecletica-1308	311	8	,	,	PUNCT
ecletica-1308	311	9	k.	k.	PROPN
ecletica-1308	311	10	;	;	PUNCT
ecletica-1308	311	11	tuszynski	tuszynski	PROPN
ecletica-1308	311	12	,	,	PUNCT
ecletica-1308	311	13	j.	j.	PROPN
ecletica-1308	311	14	software	software	PROPN
ecletica-1308	311	15	for	for	ADP
ecletica-1308	311	16	molecular	molecular	ADJ
ecletica-1308	311	17	docking	docking	NOUN
ecletica-1308	311	18	:	:	PUNCT
ecletica-1308	311	19	a	a	DET
ecletica-1308	311	20	review	review	NOUN
ecletica-1308	311	21	.	.	PUNCT
ecletica-1308	312	1	biophys	biophy	NOUN
ecletica-1308	312	2	.	.	PUNCT
ecletica-1308	313	1	rev	rev	PROPN
ecletica-1308	313	2	.	.	PROPN
ecletica-1308	313	3	2017	2017	NUM
ecletica-1308	313	4	,	,	PUNCT
ecletica-1308	313	5	9	9	NUM
ecletica-1308	313	6	(	(	PUNCT
ecletica-1308	313	7	2	2	NUM
ecletica-1308	313	8	)	)	PUNCT
ecletica-1308	313	9	,	,	PUNCT
ecletica-1308	313	10	91	91	NUM
ecletica-1308	313	11	–	–	PUNCT
ecletica-1308	313	12	102	102	NUM
ecletica-1308	313	13	.	.	PUNCT
ecletica-1308	314	1	https://doi.org/10.1007/s12551-016-0247-1	https://doi.org/10.1007/s12551-016-0247-1	PROPN
ecletica-1308	314	2	prasad	prasad	PROPN
ecletica-1308	314	3	,	,	PUNCT
ecletica-1308	314	4	p.	p.	PROPN
ecletica-1308	314	5	n.	n.	NOUN
ecletica-1308	314	6	;	;	PUNCT
ecletica-1308	314	7	ulrich	ulrich	PROPN
ecletica-1308	314	8	,	,	PUNCT
ecletica-1308	314	9	d.	d.	PROPN
ecletica-1308	314	10	r.	r.	PROPN
ecletica-1308	314	11	nonlinear	nonlinear	PROPN
ecletica-1308	314	12	optical	optical	ADJ
ecletica-1308	314	13	and	and	CCONJ
ecletica-1308	314	14	electroactive	electroactive	ADJ
ecletica-1308	314	15	polymers	polymer	NOUN
ecletica-1308	314	16	.	.	PUNCT
ecletica-1308	315	1	springer	springer	NOUN
ecletica-1308	315	2	science	science	PROPN
ecletica-1308	315	3	&	&	CCONJ
ecletica-1308	315	4	business	business	NOUN
ecletica-1308	315	5	media	medium	NOUN
ecletica-1308	315	6	,	,	PUNCT
ecletica-1308	315	7	2012	2012	NUM
ecletica-1308	315	8	.	.	PUNCT
ecletica-1308	316	1	pretsch	pretsch	PROPN
ecletica-1308	316	2	,	,	PUNCT
ecletica-1308	316	3	e.	e.	PROPN
ecletica-1308	316	4	;	;	PUNCT
ecletica-1308	316	5	clerc	clerc	PROPN
ecletica-1308	316	6	,	,	PUNCT
ecletica-1308	316	7	t.	t.	PROPN
ecletica-1308	316	8	;	;	PUNCT
ecletica-1308	316	9	seibl	seibl	PROPN
ecletica-1308	316	10	,	,	PUNCT
ecletica-1308	316	11	j.	j.	PROPN
ecletica-1308	316	12	;	;	PUNCT
ecletica-1308	316	13	simon	simon	PROPN
ecletica-1308	316	14	,	,	PUNCT
ecletica-1308	316	15	w.	w.	NOUN
ecletica-1308	316	16	tables	table	NOUN
ecletica-1308	316	17	of	of	ADP
ecletica-1308	316	18	spectral	spectral	ADJ
ecletica-1308	316	19	data	datum	NOUN
ecletica-1308	316	20	for	for	ADP
ecletica-1308	316	21	structure	structure	NOUN
ecletica-1308	316	22	determination	determination	NOUN
ecletica-1308	316	23	of	of	ADP
ecletica-1308	316	24	organic	organic	ADJ
ecletica-1308	316	25	compounds	compound	NOUN
ecletica-1308	316	26	.	.	PUNCT
ecletica-1308	317	1	springer	springer	NOUN
ecletica-1308	317	2	science	science	PROPN
ecletica-1308	317	3	&	&	CCONJ
ecletica-1308	317	4	business	business	NOUN
ecletica-1308	317	5	media	medium	NOUN
ecletica-1308	317	6	,	,	PUNCT
ecletica-1308	317	7	2013	2013	NUM
ecletica-1308	317	8	.	.	PUNCT
ecletica-1308	318	1	ray	ray	PROPN
ecletica-1308	318	2	,	,	PUNCT
ecletica-1308	318	3	p.	p.	PROPN
ecletica-1308	318	4	c.	c.	PROPN
ecletica-1308	318	5	size	size	NOUN
ecletica-1308	318	6	and	and	CCONJ
ecletica-1308	318	7	shape	shape	VERB
ecletica-1308	318	8	dependent	dependent	ADJ
ecletica-1308	318	9	second	second	ADJ
ecletica-1308	318	10	order	order	NOUN
ecletica-1308	318	11	nonlinear	nonlinear	ADJ
ecletica-1308	318	12	optical	optical	ADJ
ecletica-1308	318	13	properties	property	NOUN
ecletica-1308	318	14	of	of	ADP
ecletica-1308	318	15	nanomaterials	nanomaterial	NOUN
ecletica-1308	318	16	and	and	CCONJ
ecletica-1308	318	17	their	their	PRON
ecletica-1308	318	18	application	application	NOUN
ecletica-1308	318	19	in	in	ADP
ecletica-1308	318	20	biological	biological	ADJ
ecletica-1308	318	21	and	and	CCONJ
ecletica-1308	318	22	chemical	chemical	ADJ
ecletica-1308	318	23	sensing	sensing	NOUN
ecletica-1308	318	24	.	.	PUNCT
ecletica-1308	319	1	chem	chem	NOUN
ecletica-1308	319	2	.	.	PUNCT
ecletica-1308	320	1	rev	rev	PROPN
ecletica-1308	320	2	.	.	PROPN
ecletica-1308	320	3	2010	2010	NUM
ecletica-1308	320	4	,	,	PUNCT
ecletica-1308	320	5	110	110	NUM
ecletica-1308	320	6	(	(	PUNCT
ecletica-1308	320	7	9	9	NUM
ecletica-1308	320	8	)	)	PUNCT
ecletica-1308	320	9	,	,	PUNCT
ecletica-1308	320	10	5332–5365	5332–5365	NUM
ecletica-1308	320	11	.	.	PUNCT
ecletica-1308	321	1	https://doi.org/10.1021/cr900335q	https://doi.org/10.1021/cr900335q	PROPN
ecletica-1308	321	2	saminathan	saminathan	NOUN
ecletica-1308	321	3	,	,	PUNCT
ecletica-1308	321	4	m.	m.	NOUN
ecletica-1308	321	5	;	;	PUNCT
ecletica-1308	321	6	jayakumar	jayakumar	NOUN
ecletica-1308	321	7	,	,	PUNCT
ecletica-1308	321	8	m.	m.	NOUN
ecletica-1308	321	9	r.	r.	PROPN
ecletica-1308	321	10	;	;	PUNCT
ecletica-1308	321	11	chandrasekaran	chandrasekaran	VERB
ecletica-1308	321	12	,	,	PUNCT
ecletica-1308	321	13	r.	r.	PROPN
ecletica-1308	321	14	;	;	PUNCT
ecletica-1308	321	15	raja	raja	PROPN
ecletica-1308	321	16	,	,	PUNCT
ecletica-1308	321	17	r.	r.	PROPN
ecletica-1308	321	18	;	;	PUNCT
ecletica-1308	321	19	george	george	PROPN
ecletica-1308	321	20	,	,	PUNCT
ecletica-1308	321	21	j.	j.	PROPN
ecletica-1308	321	22	;	;	PUNCT
ecletica-1308	321	23	alagusundaram	alagusundaram	PROPN
ecletica-1308	321	24	,	,	PUNCT
ecletica-1308	321	25	p.	p.	NOUN
ecletica-1308	321	26	synthesis	synthesis	NOUN
ecletica-1308	321	27	,	,	PUNCT
ecletica-1308	321	28	spectral	spectral	ADJ
ecletica-1308	321	29	,	,	PUNCT
ecletica-1308	321	30	crystal	crystal	NOUN
ecletica-1308	321	31	structure	structure	NOUN
ecletica-1308	321	32	,	,	PUNCT
ecletica-1308	321	33	drug‐likeness	drug‐likeness	PROPN
ecletica-1308	321	34	,	,	PUNCT
ecletica-1308	321	35	in	in	ADP
ecletica-1308	321	36	silico	silico	NOUN
ecletica-1308	321	37	and	and	CCONJ
ecletica-1308	321	38	in	in	ADP
ecletica-1308	321	39	vitro	vitro	X
ecletica-1308	321	40	biological	biological	ADJ
ecletica-1308	321	41	screening	screening	NOUN
ecletica-1308	321	42	of	of	ADP
ecletica-1308	321	43	halogen	halogen	NOUN
ecletica-1308	321	44	[	[	X
ecletica-1308	321	45	cl	cl	NOUN
ecletica-1308	321	46	,	,	PUNCT
ecletica-1308	321	47	br	br	PROPN
ecletica-1308	321	48	]	]	PUNCT
ecletica-1308	321	49	substituted	substitute	VERB
ecletica-1308	321	50	n‐phenylbenzo	n‐phenylbenzo	PUNCT
ecletica-1308	322	1	[	[	X
ecletica-1308	322	2	g	g	X
ecletica-1308	322	3	]	]	PUNCT
ecletica-1308	322	4	indazole	indazole	NOUN
ecletica-1308	322	5	derivatives	derivative	NOUN
ecletica-1308	322	6	as	as	ADP
ecletica-1308	322	7	antimicrobial	antimicrobial	ADJ
ecletica-1308	322	8	agents	agent	NOUN
ecletica-1308	322	9	.	.	PUNCT
ecletica-1308	323	1	j.	j.	PROPN
ecletica-1308	323	2	heterocycl	heterocycl	PROPN
ecletica-1308	323	3	.	.	PUNCT
ecletica-1308	323	4	chem	chem	PROPN
ecletica-1308	323	5	.	.	PUNCT
ecletica-1308	324	1	2021	2021	NUM
ecletica-1308	324	2	,	,	PUNCT
ecletica-1308	324	3	58	58	NUM
ecletica-1308	324	4	(	(	PUNCT
ecletica-1308	324	5	3	3	NUM
ecletica-1308	324	6	)	)	PUNCT
ecletica-1308	324	7	,	,	PUNCT
ecletica-1308	325	1	841–863	841–863	NUM
ecletica-1308	325	2	.	.	NOUN
ecletica-1308	325	3	https://doi.org/10.1002/jhet.4219	https://doi.org/10.1002/jhet.4219	PROPN
ecletica-1308	325	4	sruthi	sruthi	PROPN
ecletica-1308	325	5	,	,	PUNCT
ecletica-1308	325	6	s.	s.	PROPN
ecletica-1308	325	7	n.	n.	PROPN
ecletica-1308	325	8	;	;	PUNCT
ecletica-1308	325	9	shyleshchandran	shyleshchandran	NOUN
ecletica-1308	325	10	,	,	PUNCT
ecletica-1308	325	11	m.	m.	NOUN
ecletica-1308	325	12	s.	s.	PROPN
ecletica-1308	325	13	;	;	PUNCT
ecletica-1308	325	14	mathew	mathew	PROPN
ecletica-1308	325	15	,	,	PUNCT
ecletica-1308	325	16	s.	s.	PROPN
ecletica-1308	325	17	p.	p.	PROPN
ecletica-1308	325	18	;	;	PUNCT
ecletica-1308	325	19	ramasamy	ramasamy	PROPN
ecletica-1308	325	20	,	,	PUNCT
ecletica-1308	325	21	e.	e.	PROPN
ecletica-1308	325	22	v.	v.	PROPN
ecletica-1308	325	23	contamination	contamination	PROPN
ecletica-1308	325	24	from	from	ADP
ecletica-1308	325	25	organochlorine	organochlorine	NOUN
ecletica-1308	325	26	pesticides	pesticide	NOUN
ecletica-1308	325	27	(	(	PUNCT
ecletica-1308	325	28	ocps	ocp	NOUN
ecletica-1308	325	29	)	)	PUNCT
ecletica-1308	325	30	in	in	ADP
ecletica-1308	325	31	agricultural	agricultural	ADJ
ecletica-1308	325	32	soils	soil	NOUN
ecletica-1308	325	33	of	of	ADP
ecletica-1308	325	34	kuttanad	kuttanad	PROPN
ecletica-1308	325	35	agroecosystem	agroecosystem	PROPN
ecletica-1308	325	36	in	in	ADP
ecletica-1308	325	37	india	india	PROPN
ecletica-1308	325	38	and	and	CCONJ
ecletica-1308	325	39	related	relate	VERB
ecletica-1308	325	40	potential	potential	ADJ
ecletica-1308	325	41	health	health	NOUN
ecletica-1308	325	42	risk	risk	NOUN
ecletica-1308	325	43	.	.	PUNCT
ecletica-1308	326	1	environ	environ	PROPN
ecletica-1308	326	2	.	.	PUNCT
ecletica-1308	327	1	sci	sci	PROPN
ecletica-1308	327	2	.	.	PROPN
ecletica-1308	327	3	pollut	pollut	PROPN
ecletica-1308	327	4	.	.	PUNCT
ecletica-1308	328	1	res	re	NOUN
ecletica-1308	328	2	.	.	PROPN
ecletica-1308	328	3	2017	2017	NUM
ecletica-1308	328	4	,	,	PUNCT
ecletica-1308	328	5	24	24	NUM
ecletica-1308	328	6	(	(	PUNCT
ecletica-1308	328	7	1	1	NUM
ecletica-1308	328	8	)	)	PUNCT
ecletica-1308	328	9	,	,	PUNCT
ecletica-1308	328	10	969–978	969–978	NUM
ecletica-1308	328	11	.	.	PUNCT
ecletica-1308	329	1	https://doi.org/10.1007/s11356-016-7834-3	https://doi.org/10.1007/s11356-016-7834-3	NUM
ecletica-1308	329	2	suresh	suresh	PROPN
ecletica-1308	329	3	,	,	PUNCT
ecletica-1308	329	4	s.	s.	PROPN
ecletica-1308	329	5	;	;	PUNCT
ecletica-1308	329	6	gunasekaran	gunasekaran	NOUN
ecletica-1308	329	7	,	,	PUNCT
ecletica-1308	329	8	s.	s.	PROPN
ecletica-1308	329	9	;	;	PUNCT
ecletica-1308	329	10	srinivasan	srinivasan	NOUN
ecletica-1308	329	11	,	,	PUNCT
ecletica-1308	329	12	s.	s.	PROPN
ecletica-1308	329	13	spectroscopic	spectroscopic	PROPN
ecletica-1308	329	14	(	(	PUNCT
ecletica-1308	329	15	ft	ft	NOUN
ecletica-1308	329	16	-	-	PUNCT
ecletica-1308	329	17	ir	ir	NOUN
ecletica-1308	329	18	,	,	PUNCT
ecletica-1308	329	19	ft	ft	NOUN
ecletica-1308	329	20	-	-	PUNCT
ecletica-1308	329	21	raman	raman	NOUN
ecletica-1308	329	22	,	,	PUNCT
ecletica-1308	329	23	nmr	nmr	NOUN
ecletica-1308	329	24	and	and	CCONJ
ecletica-1308	329	25	uv	uv	NOUN
ecletica-1308	329	26	–	–	PUNCT
ecletica-1308	329	27	visible	visible	ADJ
ecletica-1308	329	28	)	)	PUNCT
ecletica-1308	329	29	and	and	CCONJ
ecletica-1308	329	30	quantum	quantum	ADJ
ecletica-1308	329	31	chemical	chemical	NOUN
ecletica-1308	329	32	studies	study	NOUN
ecletica-1308	329	33	of	of	ADP
ecletica-1308	329	34	molecular	molecular	ADJ
ecletica-1308	329	35	geometry	geometry	NOUN
ecletica-1308	329	36	,	,	PUNCT
ecletica-1308	329	37	frontier	frontier	NOUN
ecletica-1308	329	38	molecular	molecular	ADJ
ecletica-1308	329	39	orbital	orbital	ADJ
ecletica-1308	329	40	,	,	PUNCT
ecletica-1308	329	41	nlonbo	nlonbo	ADJ
ecletica-1308	329	42	and	and	CCONJ
ecletica-1308	329	43	thermodynamic	thermodynamic	ADJ
ecletica-1308	329	44	properties	property	NOUN
ecletica-1308	329	45	of	of	ADP
ecletica-1308	329	46	salicylic	salicylic	ADJ
ecletica-1308	329	47	acid	acid	NOUN
ecletica-1308	329	48	.	.	PUNCT
ecletica-1308	330	1	spectrochim	spectrochim	PROPN
ecletica-1308	330	2	.	.	PUNCT
ecletica-1308	331	1	acta	acta	PROPN
ecletica-1308	331	2	a	a	DET
ecletica-1308	331	3	mol	mol	PROPN
ecletica-1308	331	4	.	.	PROPN
ecletica-1308	331	5	biomol	biomol	PROPN
ecletica-1308	331	6	.	.	PUNCT
ecletica-1308	332	1	spectrosc	spectrosc	PROPN
ecletica-1308	332	2	.	.	PUNCT
ecletica-1308	333	1	2014	2014	NUM
ecletica-1308	333	2	,	,	PUNCT
ecletica-1308	333	3	132	132	NUM
ecletica-1308	333	4	,	,	PUNCT
ecletica-1308	333	5	130–141	130–141	NUM
ecletica-1308	333	6	.	.	PUNCT
ecletica-1308	333	7	https://doi.org/10.1016/j.saa.2014.04.174	https://doi.org/10.1016/j.saa.2014.04.174	NOUN
ecletica-1308	333	8	tadesse	tadesse	NOUN
ecletica-1308	333	9	,	,	PUNCT
ecletica-1308	333	10	t.	t.	ADJ
ecletica-1308	333	11	quantum	quantum	ADJ
ecletica-1308	333	12	mechanical	mechanical	ADJ
ecletica-1308	333	13	study	study	NOUN
ecletica-1308	333	14	on	on	ADP
ecletica-1308	333	15	the	the	DET
ecletica-1308	333	16	effect	effect	NOUN
ecletica-1308	333	17	of	of	ADP
ecletica-1308	333	18	solvent	solvent	NOUN
ecletica-1308	333	19	in	in	ADP
ecletica-1308	333	20	the	the	DET
ecletica-1308	333	21	properties	property	NOUN
ecletica-1308	333	22	of	of	ADP
ecletica-1308	333	23	benzophenone	benzophenone	NOUN
ecletica-1308	333	24	.	.	PUNCT
ecletica-1308	334	1	j.	j.	PROPN
ecletica-1308	334	2	phys	phys	PROPN
ecletica-1308	334	3	.	.	PUNCT
ecletica-1308	335	1	chem	chem	PROPN
ecletica-1308	335	2	.	.	PUNCT
ecletica-1308	336	1	biophys	biophy	NOUN
ecletica-1308	336	2	.	.	PUNCT
ecletica-1308	337	1	2017	2017	NUM
ecletica-1308	337	2	,	,	PUNCT
ecletica-1308	337	3	7	7	NUM
ecletica-1308	337	4	(	(	PUNCT
ecletica-1308	337	5	4	4	NUM
ecletica-1308	337	6	)	)	PUNCT
ecletica-1308	337	7	1000259	1000259	NUM
ecletica-1308	337	8	.	.	PUNCT
ecletica-1308	338	1	https://doi.org/10.4172/21610398.1000259	https://doi.org/10.4172/21610398.1000259	PROPN
ecletica-1308	338	2	yang	yang	PROPN
ecletica-1308	338	3	,	,	PUNCT
ecletica-1308	338	4	w.	w.	PROPN
ecletica-1308	338	5	h.	h.	PROPN
ecletica-1308	338	6	;	;	PUNCT
ecletica-1308	338	7	wang	wang	PROPN
ecletica-1308	338	8	,	,	PUNCT
ecletica-1308	338	9	z.	z.	PROPN
ecletica-1308	338	10	y.	y.	PROPN
ecletica-1308	338	11	;	;	PUNCT
ecletica-1308	338	12	liu	liu	PROPN
ecletica-1308	338	13	,	,	PUNCT
ecletica-1308	338	14	h.	h.	PROPN
ecletica-1308	338	15	l.	l.	PROPN
ecletica-1308	338	16	;	;	PUNCT
ecletica-1308	338	17	yu	yu	PROPN
ecletica-1308	338	18	,	,	PUNCT
ecletica-1308	338	19	h.	h.	PROPN
ecletica-1308	338	20	x.	x.	PROPN
ecletica-1308	338	21	exploring	explore	VERB
ecletica-1308	338	22	the	the	DET
ecletica-1308	338	23	binding	bind	VERB
ecletica-1308	338	24	features	feature	NOUN
ecletica-1308	338	25	of	of	ADP
ecletica-1308	338	26	polybrominated	polybrominate	VERB
ecletica-1308	338	27	diphenyl	diphenyl	NOUN
ecletica-1308	338	28	ethers	ether	NOUN
ecletica-1308	338	29	as	as	ADP
ecletica-1308	338	30	estrogen	estrogen	NOUN
ecletica-1308	338	31	receptor	receptor	NOUN
ecletica-1308	338	32	antagonists	antagonist	NOUN
ecletica-1308	338	33	:	:	PUNCT
ecletica-1308	338	34	docking	dock	VERB
ecletica-1308	338	35	studies	study	NOUN
ecletica-1308	338	36	.	.	PUNCT
ecletica-1308	339	1	sar	sar	PROPN
ecletica-1308	339	2	qsar	qsar	PROPN
ecletica-1308	339	3	environ	environ	PROPN
ecletica-1308	339	4	.	.	PUNCT
ecletica-1308	340	1	res	re	NOUN
ecletica-1308	340	2	.	.	PUNCT
ecletica-1308	341	1	2010	2010	NUM
ecletica-1308	341	2	,	,	PUNCT
ecletica-1308	341	3	21	21	NUM
ecletica-1308	341	4	(	(	PUNCT
ecletica-1308	341	5	3–4	3–4	NUM
ecletica-1308	341	6	)	)	PUNCT
ecletica-1308	341	7	,	,	PUNCT
ecletica-1308	341	8	351–367	351–367	NUM
ecletica-1308	341	9	.	.	PUNCT
ecletica-1308	342	1	https://doi.org/10.1080/10629361003773971	https://doi.org/10.1080/10629361003773971	ADJ
ecletica-1308	342	2	zhang	zhang	PROPN
ecletica-1308	342	3	,	,	PUNCT
ecletica-1308	342	4	y.-x	y.-x	PROPN
ecletica-1308	342	5	.	.	PUNCT
ecletica-1308	342	6	;	;	PUNCT
ecletica-1308	342	7	wang	wang	PROPN
ecletica-1308	342	8	,	,	PUNCT
ecletica-1308	342	9	y.-h	y.-h	PROPN
ecletica-1308	342	10	.	.	PUNCT
ecletica-1308	343	1	nonlinear	nonlinear	ADJ
ecletica-1308	343	2	optical	optical	ADJ
ecletica-1308	343	3	properties	property	NOUN
ecletica-1308	343	4	of	of	ADP
ecletica-1308	343	5	metal	metal	NOUN
ecletica-1308	343	6	nanoparticles	nanoparticle	NOUN
ecletica-1308	343	7	:	:	PUNCT
ecletica-1308	343	8	a	a	DET
ecletica-1308	343	9	review	review	NOUN
ecletica-1308	343	10	.	.	PUNCT
ecletica-1308	344	1	rsc	rsc	PROPN
ecletica-1308	344	2	adv	adv	PROPN
ecletica-1308	344	3	.	.	PROPN
ecletica-1308	344	4	2017	2017	NUM
ecletica-1308	344	5	,	,	PUNCT
ecletica-1308	344	6	7	7	NUM
ecletica-1308	344	7	(	(	PUNCT
ecletica-1308	344	8	71	71	NUM
ecletica-1308	344	9	)	)	PUNCT
ecletica-1308	344	10	,	,	PUNCT
ecletica-1308	344	11	45129–45144	45129–45144	NUM
ecletica-1308	344	12	.	.	PUNCT
ecletica-1308	345	1	https://doi.org/10.1039/c7ra07551k	https://doi.org/10.1039/c7ra07551k	PROPN
ecletica-1308	345	2	zhang	zhang	PROPN
ecletica-1308	345	3	,	,	PUNCT
ecletica-1308	345	4	r.	r.	PROPN
ecletica-1308	345	5	;	;	PUNCT
ecletica-1308	345	6	li	li	PROPN
ecletica-1308	345	7	,	,	PUNCT
ecletica-1308	345	8	p.	p.	PROPN
ecletica-1308	345	9	;	;	PUNCT
ecletica-1308	345	10	zhang	zhang	PROPN
ecletica-1308	345	11	,	,	PUNCT
ecletica-1308	345	12	r.	r.	PROPN
ecletica-1308	345	13	;	;	PUNCT
ecletica-1308	345	14	shi	shi	PROPN
ecletica-1308	345	15	,	,	PUNCT
ecletica-1308	345	16	x.	x.	PROPN
ecletica-1308	345	17	;	;	PUNCT
ecletica-1308	345	18	li	li	PROPN
ecletica-1308	345	19	,	,	PUNCT
ecletica-1308	345	20	y.	y.	PROPN
ecletica-1308	345	21	;	;	PUNCT
ecletica-1308	345	22	zhang	zhang	PROPN
ecletica-1308	345	23	,	,	PUNCT
ecletica-1308	345	24	q.	q.	PROPN
ecletica-1308	345	25	;	;	PUNCT
ecletica-1308	345	26	wang	wang	PROPN
ecletica-1308	345	27	,	,	PUNCT
ecletica-1308	345	28	w.	w.	PROPN
ecletica-1308	345	29	computational	computational	ADJ
ecletica-1308	345	30	study	study	NOUN
ecletica-1308	345	31	on	on	ADP
ecletica-1308	345	32	the	the	DET
ecletica-1308	345	33	detoxifying	detoxifying	NOUN
ecletica-1308	345	34	mechanism	mechanism	NOUN
ecletica-1308	345	35	of	of	ADP
ecletica-1308	345	36	ddt	ddt	PROPN
ecletica-1308	345	37	metabolized	metabolize	VERB
ecletica-1308	345	38	by	by	ADP
ecletica-1308	345	39	cytochrome	cytochrome	ADJ
ecletica-1308	345	40	p450	p450	NUM
ecletica-1308	345	41	enzymes	enzyme	NOUN
ecletica-1308	345	42	.	.	PUNCT
ecletica-1308	346	1	j.	j.	PROPN
ecletica-1308	346	2	hazard	hazard	PROPN
ecletica-1308	346	3	.	.	PUNCT
ecletica-1308	347	1	mater	mater	NOUN
ecletica-1308	347	2	.	.	PUNCT
ecletica-1308	347	3	2021	2021	NUM
ecletica-1308	347	4	,	,	PUNCT
ecletica-1308	347	5	414	414	NUM
ecletica-1308	347	6	,	,	PUNCT
ecletica-1308	347	7	125457	125457	NUM
ecletica-1308	347	8	.	.	PUNCT
ecletica-1308	348	1	https://doi.org/10.1016/j.jhazmat.2021.125457	https://doi.org/10.1016/j.jhazmat.2021.125457	PROPN
ecletica-1308	348	2	https://revista.iq.unesp.br/index.php/ecletica	https://revista.iq.unesp.br/index.php/ecletica	PROPN
ecletica-1308	348	3	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	https://doi.org/10.26850/1678-4618eqj.v47.3.2022.p39-52	NUM
ecletica-1308	348	4	https://doi.org/10.1016/j.ejmech.2007.10.016	https://doi.org/10.1016/j.ejmech.2007.10.016	NUM
ecletica-1308	348	5	https://doi.org/10.1016/j.ejmech.2007.10.016	https://doi.org/10.1016/j.ejmech.2007.10.016	NUM
ecletica-1308	348	6	https://doi.org/10.1016/j.ejmech.2007.10.016	https://doi.org/10.1016/j.ejmech.2007.10.016	NUM
ecletica-1308	348	7	https://doi.org/10.1016/j.ejmech.2007.10.016	https://doi.org/10.1016/j.ejmech.2007.10.016	NUM
ecletica-1308	348	8	https://doi.org/10.1016/j.ejmech.2007.10.016	https://doi.org/10.1016/j.ejmech.2007.10.016	NUM
ecletica-1308	348	9	https://doi.org/10.1016/j.ejmech.2007.10.016	https://doi.org/10.1016/j.ejmech.2007.10.016	NUM
ecletica-1308	348	10	https://doi.org/10.1016/j.aca.2019.10.027	https://doi.org/10.1016/j.aca.2019.10.027	ADV
ecletica-1308	348	11	https://doi.org/10.1016/j.aca.2019.10.027	https://doi.org/10.1016/j.aca.2019.10.027	PROPN
ecletica-1308	348	12	https://doi.org/10.1016/j.aca.2019.10.027	https://doi.org/10.1016/j.aca.2019.10.027	PROPN
ecletica-1308	348	13	https://doi.org/10.1016/j.aca.2019.10.027	https://doi.org/10.1016/j.aca.2019.10.027	PROPN
ecletica-1308	348	14	https://doi.org/10.1016/j.aca.2019.10.027	https://doi.org/10.1016/j.aca.2019.10.027	PROPN
ecletica-1308	348	15	https://doi.org/10.1016/j.aca.2019.10.027	https://doi.org/10.1016/j.aca.2019.10.027	PROPN
ecletica-1308	348	16	https://doi.org/10.1016/j.aca.2019.10.027	https://doi.org/10.1016/j.aca.2019.10.027	PROPN
ecletica-1308	349	1	https://doi.org/10.1007/s12551-016-0247-1	https://doi.org/10.1007/s12551-016-0247-1	PROPN
ecletica-1308	350	1	https://doi.org/10.1007/s12551-016-0247-1	https://doi.org/10.1007/s12551-016-0247-1	PROPN
ecletica-1308	351	1	https://doi.org/10.1007/s12551-016-0247-1	https://doi.org/10.1007/s12551-016-0247-1	NUM
ecletica-1308	351	2	https://doi.org/10.1021/cr900335q	https://doi.org/10.1021/cr900335q	PROPN
ecletica-1308	351	3	https://doi.org/10.1021/cr900335q	https://doi.org/10.1021/cr900335q	PROPN
ecletica-1308	351	4	https://doi.org/10.1021/cr900335q	https://doi.org/10.1021/cr900335q	PROPN
ecletica-1308	351	5	https://doi.org/10.1021/cr900335q	https://doi.org/10.1021/cr900335q	PROPN
ecletica-1308	351	6	https://doi.org/10.1002/jhet.4219	https://doi.org/10.1002/jhet.4219	NOUN
ecletica-1308	352	1	https://doi.org/10.1002/jhet.4219	https://doi.org/10.1002/jhet.4219	ADV
ecletica-1308	352	2	https://doi.org/10.1002/jhet.4219	https://doi.org/10.1002/jhet.4219	ADV
ecletica-1308	352	3	https://doi.org/10.1002/jhet.4219	https://doi.org/10.1002/jhet.4219	ADV
ecletica-1308	352	4	https://doi.org/10.1002/jhet.4219	https://doi.org/10.1002/jhet.4219	ADV
ecletica-1308	352	5	https://doi.org/10.1002/jhet.4219	https://doi.org/10.1002/jhet.4219	ADV
ecletica-1308	352	6	https://doi.org/10.1002/jhet.4219	https://doi.org/10.1002/jhet.4219	X
ecletica-1308	352	7	https://doi.org/10.1007/s11356-016-7834-3	https://doi.org/10.1007/s11356-016-7834-3	NUM
ecletica-1308	352	8	https://doi.org/10.1007/s11356-016-7834-3	https://doi.org/10.1007/s11356-016-7834-3	NUM
ecletica-1308	352	9	https://doi.org/10.1007/s11356-016-7834-3	https://doi.org/10.1007/s11356-016-7834-3	NUM
ecletica-1308	352	10	https://doi.org/10.1007/s11356-016-7834-3	https://doi.org/10.1007/s11356-016-7834-3	NUM
ecletica-1308	352	11	https://doi.org/10.1007/s11356-016-7834-3	https://doi.org/10.1007/s11356-016-7834-3	NUM
ecletica-1308	352	12	https://doi.org/10.1007/s11356-016-7834-3	https://doi.org/10.1007/s11356-016-7834-3	NUM
ecletica-1308	352	13	https://doi.org/10.1016/j.saa.2014.04.174	https://doi.org/10.1016/j.saa.2014.04.174	ADJ
ecletica-1308	352	14	https://doi.org/10.1016/j.saa.2014.04.174	https://doi.org/10.1016/j.saa.2014.04.174	ADV
ecletica-1308	352	15	https://doi.org/10.1016/j.saa.2014.04.174	https://doi.org/10.1016/j.saa.2014.04.174	ADV
ecletica-1308	352	16	https://doi.org/10.1016/j.saa.2014.04.174	https://doi.org/10.1016/j.saa.2014.04.174	ADV
ecletica-1308	352	17	https://doi.org/10.1016/j.saa.2014.04.174	https://doi.org/10.1016/j.saa.2014.04.174	ADJ
ecletica-1308	352	18	https://doi.org/10.1016/j.saa.2014.04.174	https://doi.org/10.1016/j.saa.2014.04.174	PROPN
ecletica-1308	352	19	https://doi.org/10.4172/2161-0398.1000259	https://doi.org/10.4172/2161-0398.1000259	PROPN
ecletica-1308	352	20	https://doi.org/10.4172/2161-0398.1000259	https://doi.org/10.4172/2161-0398.1000259	PROPN
ecletica-1308	352	21	https://doi.org/10.4172/2161-0398.1000259	https://doi.org/10.4172/2161-0398.1000259	PROPN
ecletica-1308	352	22	https://doi.org/10.4172/2161-0398.1000259	https://doi.org/10.4172/2161-0398.1000259	NOUN
ecletica-1308	352	23	https://doi.org/10.1080/10629361003773971	https://doi.org/10.1080/10629361003773971	ADV
ecletica-1308	352	24	https://doi.org/10.1080/10629361003773971	https://doi.org/10.1080/10629361003773971	PRON
ecletica-1308	352	25	https://doi.org/10.1080/10629361003773971	https://doi.org/10.1080/10629361003773971	ADV
ecletica-1308	352	26	https://doi.org/10.1080/10629361003773971	https://doi.org/10.1080/10629361003773971	PRON
ecletica-1308	352	27	https://doi.org/10.1080/10629361003773971	https://doi.org/10.1080/10629361003773971	ADJ
ecletica-1308	352	28	https://doi.org/10.1039/c7ra07551k	https://doi.org/10.1039/c7ra07551k	PUNCT
ecletica-1308	352	29	https://doi.org/10.1039/c7ra07551k	https://doi.org/10.1039/c7ra07551k	PROPN
ecletica-1308	352	30	https://doi.org/10.1039/c7ra07551k	https://doi.org/10.1039/c7ra07551k	PROPN
ecletica-1308	352	31	https://doi.org/10.1016/j.jhazmat.2021.125457	https://doi.org/10.1016/j.jhazmat.2021.125457	PROPN
ecletica-1308	352	32	https://doi.org/10.1016/j.jhazmat.2021.125457	https://doi.org/10.1016/j.jhazmat.2021.125457	PROPN
ecletica-1308	352	33	https://doi.org/10.1016/j.jhazmat.2021.125457	https://doi.org/10.1016/j.jhazmat.2021.125457	PROPN
ecletica-1308	352	34	https://doi.org/10.1016/j.jhazmat.2021.125457	https://doi.org/10.1016/j.jhazmat.2021.125457	PROPN
ecletica-1308	352	35	https://doi.org/10.1016/j.jhazmat.2021.125457	https://doi.org/10.1016/j.jhazmat.2021.125457	PROPN