id	sid	tid	token	lemma	pos
eurjchem-959	1	1	untitled	untitle	VERB
eurjchem-959	1	2	european	european	PROPN
eurjchem-959	1	3	journal	journal	PROPN
eurjchem-959	1	4	of	of	ADP
eurjchem-959	1	5	chemistry	chemistry	NOUN
eurjchem-959	1	6	5	5	NUM
eurjchem-959	1	7	(	(	PUNCT
eurjchem-959	1	8	2	2	NUM
eurjchem-959	1	9	)	)	PUNCT
eurjchem-959	1	10	(	(	PUNCT
eurjchem-959	1	11	2014	2014	NUM
eurjchem-959	1	12	)	)	PUNCT
eurjchem-959	1	13	343‐350	343‐350	PROPN
eurjchem-959	1	14	european	european	ADJ
eurjchem-959	1	15	journal	journal	PROPN
eurjchem-959	1	16	of	of	ADP
eurjchem-959	1	17	chemistry	chemistry	NOUN
eurjchem-959	1	18	issn	issn	PROPN
eurjchem-959	1	19	2153‐2249	2153‐2249	PROPN
eurjchem-959	1	20	(	(	PUNCT
eurjchem-959	1	21	print	print	NOUN
eurjchem-959	1	22	)	)	PUNCT
eurjchem-959	1	23	/	/	SYM
eurjchem-959	1	24	issn	issn	PROPN
eurjchem-959	1	25	2153‐2257	2153‐2257	NUM
eurjchem-959	1	26	(	(	PUNCT
eurjchem-959	1	27	online	online	ADJ
eurjchem-959	1	28	)	)	PUNCT
eurjchem-959	1	29			NOUN
eurjchem-959	1	30	2014	2014	NUM
eurjchem-959	1	31	eurjchem	eurjchem	PROPN
eurjchem-959	1	32	publishing	publish	VERB
eurjchem-959	1	33	‐	‐	NOUN
eurjchem-959	1	34	printed	print	VERB
eurjchem-959	1	35	in	in	ADP
eurjchem-959	1	36	the	the	DET
eurjchem-959	1	37	usa	usa	PROPN
eurjchem-959	1	38	http://dx.doi.org/10.5155/eurjchem.5.2.343‐350.959	http://dx.doi.org/10.5155/eurjchem.5.2.343‐350.959	PROPN
eurjchem-959	1	39	european	european	PROPN
eurjchem-959	1	40	journal	journal	PROPN
eurjchem-959	1	41	of	of	ADP
eurjchem-959	1	42	chemistry	chemistry	PROPN
eurjchem-959	1	43	journal	journal	PROPN
eurjchem-959	1	44	homepage	homepage	NOUN
eurjchem-959	1	45	:	:	PUNCT
eurjchem-959	1	46	www.eurjchem.com	www.eurjchem.com	PROPN
eurjchem-959	1	47	ab	ab	PROPN
eurjchem-959	1	48	initio	initio	PROPN
eurjchem-959	1	49	calculations	calculation	NOUN
eurjchem-959	1	50	of	of	ADP
eurjchem-959	1	51	13c	13c	NOUN
eurjchem-959	1	52	nmr	nmr	NOUN
eurjchem-959	1	53	chemical	chemical	NOUN
eurjchem-959	1	54	shielding	shielding	NOUN
eurjchem-959	1	55	in	in	ADP
eurjchem-959	1	56	some	some	PRON
eurjchem-959	1	57	n4o2	n4o2	PROPN
eurjchem-959	1	58	,	,	PUNCT
eurjchem-959	1	59	n4s2	n4s2	X
eurjchem-959	1	60	and	and	CCONJ
eurjchem-959	1	61	n6	n6	PROPN
eurjchem-959	1	62	schiff	schiff	NOUN
eurjchem-959	1	63	base	base	NOUN
eurjchem-959	1	64	ligands	ligand	NOUN
eurjchem-959	1	65	containing	contain	VERB
eurjchem-959	1	66	piperazine	piperazine	ADJ
eurjchem-959	1	67	moiety	moiety	PROPN
eurjchem-959	1	68	majid	majid	PROPN
eurjchem-959	1	69	rezaeivala	rezaeivala	PROPN
eurjchem-959	1	70	a	a	PRON
eurjchem-959	1	71	,	,	PUNCT
eurjchem-959	1	72	*	*	PUNCT
eurjchem-959	1	73	and	and	CCONJ
eurjchem-959	1	74	sam	sam	PROPN
eurjchem-959	1	75	daftari	daftari	PROPN
eurjchem-959	1	76	b	b	PROPN
eurjchem-959	1	77	a	a	DET
eurjchem-959	1	78	department	department	NOUN
eurjchem-959	1	79	of	of	ADP
eurjchem-959	1	80	chemical	chemical	PROPN
eurjchem-959	1	81	engineering	engineering	PROPN
eurjchem-959	1	82	,	,	PUNCT
eurjchem-959	1	83	hamedan	hamedan	PROPN
eurjchem-959	1	84	university	university	PROPN
eurjchem-959	1	85	of	of	ADP
eurjchem-959	1	86	technology	technology	NOUN
eurjchem-959	1	87	,	,	PUNCT
eurjchem-959	1	88	hamedan	hamedan	NOUN
eurjchem-959	1	89	65157	65157	NUM
eurjchem-959	1	90	,	,	PUNCT
eurjchem-959	1	91	iran	iran	PROPN
eurjchem-959	1	92	b	b	PROPN
eurjchem-959	1	93	department	department	PROPN
eurjchem-959	1	94	of	of	ADP
eurjchem-959	1	95	environmental	environmental	ADJ
eurjchem-959	1	96	sciences	sciences	PROPN
eurjchem-959	1	97	,	,	PUNCT
eurjchem-959	1	98	university	university	NOUN
eurjchem-959	1	99	of	of	ADP
eurjchem-959	1	100	omran	omran	NOUN
eurjchem-959	1	101	and	and	CCONJ
eurjchem-959	1	102	toseeh	toseeh	NOUN
eurjchem-959	1	103	,	,	PUNCT
eurjchem-959	1	104	hamedan	hamedan	NOUN
eurjchem-959	1	105	,	,	PUNCT
eurjchem-959	1	106	65157	65157	NUM
eurjchem-959	1	107	,	,	PUNCT
eurjchem-959	1	108	iran	iran	PROPN
eurjchem-959	1	109	*	*	PUNCT
eurjchem-959	1	110	corresponding	correspond	VERB
eurjchem-959	1	111	author	author	NOUN
eurjchem-959	1	112	at	at	ADP
eurjchem-959	1	113	:	:	PUNCT
eurjchem-959	1	114	department	department	NOUN
eurjchem-959	1	115	of	of	ADP
eurjchem-959	1	116	chemical	chemical	PROPN
eurjchem-959	1	117	engineering	engineering	PROPN
eurjchem-959	1	118	,	,	PUNCT
eurjchem-959	1	119	hamedan	hamedan	PROPN
eurjchem-959	1	120	university	university	PROPN
eurjchem-959	1	121	of	of	ADP
eurjchem-959	1	122	technology	technology	NOUN
eurjchem-959	1	123	,	,	PUNCT
eurjchem-959	1	124	hamedan	hamedan	PROPN
eurjchem-959	1	125	65155	65155	NUM
eurjchem-959	1	126	,	,	PUNCT
eurjchem-959	1	127	iran	iran	PROPN
eurjchem-959	1	128	.	.	PUNCT
eurjchem-959	2	1	tel	tel	PROPN
eurjchem-959	2	2	.	.	PUNCT
eurjchem-959	2	3	:	:	PUNCT
eurjchem-959	3	1	+98.811.8411501	+98.811.8411501	PROPN
eurjchem-959	3	2	.	.	PUNCT
eurjchem-959	3	3	fax	fax	NOUN
eurjchem-959	3	4	:	:	PUNCT
eurjchem-959	3	5	+98.811.8411407	+98.811.8411407	PROPN
eurjchem-959	3	6	.	.	PUNCT
eurjchem-959	3	7	e‐mail	e‐mail	PUNCT
eurjchem-959	4	1	address	address	NOUN
eurjchem-959	4	2	:	:	PUNCT
eurjchem-959	4	3	mrezaeivala@hut.ac.ir	mrezaeivala@hut.ac.ir	ADJ
eurjchem-959	4	4	(	(	PUNCT
eurjchem-959	4	5	m.	m.	NOUN
eurjchem-959	4	6	rezaeivala	rezaeivala	PROPN
eurjchem-959	4	7	)	)	PUNCT
eurjchem-959	4	8	.	.	PUNCT
eurjchem-959	5	1	article	article	NOUN
eurjchem-959	5	2	information	information	PROPN
eurjchem-959	5	3	abstract	abstract	ADJ
eurjchem-959	5	4	doi	doi	NOUN
eurjchem-959	5	5	:	:	PUNCT
eurjchem-959	5	6	10.5155	10.5155	NUM
eurjchem-959	5	7	/	/	SYM
eurjchem-959	5	8	eurjchem.5.2.343‐350.959	eurjchem.5.2.343‐350.959	NOUN
eurjchem-959	5	9	received	receive	VERB
eurjchem-959	5	10	:	:	PUNCT
eurjchem-959	5	11	27	27	NUM
eurjchem-959	5	12	october	october	NOUN
eurjchem-959	5	13	2013	2013	NUM
eurjchem-959	5	14	received	receive	VERB
eurjchem-959	5	15	in	in	ADP
eurjchem-959	5	16	revised	revise	VERB
eurjchem-959	5	17	form	form	NOUN
eurjchem-959	5	18	:	:	PUNCT
eurjchem-959	5	19	01	01	NUM
eurjchem-959	5	20	february	february	NOUN
eurjchem-959	5	21	2014	2014	NUM
eurjchem-959	5	22	accepted	accept	VERB
eurjchem-959	5	23	:	:	PUNCT
eurjchem-959	5	24	04	04	NUM
eurjchem-959	5	25	february	february	PROPN
eurjchem-959	5	26	2014	2014	NUM
eurjchem-959	5	27	online	online	NOUN
eurjchem-959	5	28	:	:	PUNCT
eurjchem-959	5	29	30	30	NUM
eurjchem-959	5	30	june	june	PROPN
eurjchem-959	5	31	2014	2014	NUM
eurjchem-959	5	32	keywords	keyword	VERB
eurjchem-959	5	33	the	the	DET
eurjchem-959	5	34	calculation	calculation	NOUN
eurjchem-959	5	35	of	of	ADP
eurjchem-959	5	36	13c	13c	NOUN
eurjchem-959	5	37	isotropic	isotropic	NOUN
eurjchem-959	5	38	shielding	shielding	NOUN
eurjchem-959	5	39	constants	constant	NOUN
eurjchem-959	5	40	by	by	ADP
eurjchem-959	5	41	means	mean	NOUN
eurjchem-959	5	42	of	of	ADP
eurjchem-959	5	43	giao	giao	NOUN
eurjchem-959	5	44	and	and	CCONJ
eurjchem-959	5	45	csgt	csgt	NOUN
eurjchem-959	5	46	methods	method	NOUN
eurjchem-959	5	47	of	of	ADP
eurjchem-959	5	48	eight	eight	NUM
eurjchem-959	5	49	schiff	schiff	NOUN
eurjchem-959	5	50	base	base	NOUN
eurjchem-959	5	51	ligands	ligand	NOUN
eurjchem-959	5	52	containing	contain	VERB
eurjchem-959	5	53	piperazine	piperazine	ADJ
eurjchem-959	5	54	moiety	moiety	NOUN
eurjchem-959	5	55	at	at	ADP
eurjchem-959	5	56	the	the	DET
eurjchem-959	5	57	hartree‐fock	hartree‐fock	NOUN
eurjchem-959	5	58	and	and	CCONJ
eurjchem-959	5	59	b3lyp	b3lyp	NUM
eurjchem-959	5	60	levels	level	NOUN
eurjchem-959	5	61	of	of	ADP
eurjchem-959	5	62	theory	theory	NOUN
eurjchem-959	5	63	are	be	AUX
eurjchem-959	5	64	presented	present	VERB
eurjchem-959	5	65	.	.	PUNCT
eurjchem-959	6	1	good	good	ADJ
eurjchem-959	6	2	linear	linear	ADJ
eurjchem-959	6	3	correlations	correlation	NOUN
eurjchem-959	6	4	between	between	ADP
eurjchem-959	6	5	the	the	DET
eurjchem-959	6	6	calculated	calculated	ADJ
eurjchem-959	6	7	chemical	chemical	NOUN
eurjchem-959	6	8	shielding	shielding	NOUN
eurjchem-959	6	9	at	at	ADP
eurjchem-959	6	10	gas‐phase	gas‐phase	PROPN
eurjchem-959	6	11	and	and	CCONJ
eurjchem-959	6	12	experimental	experimental	ADJ
eurjchem-959	6	13	shift	shift	NOUN
eurjchem-959	6	14	values	value	NOUN
eurjchem-959	6	15	in	in	ADP
eurjchem-959	6	16	cdcl3	cdcl3	NOUN
eurjchem-959	6	17	solution	solution	NOUN
eurjchem-959	6	18	were	be	AUX
eurjchem-959	6	19	obtained	obtain	VERB
eurjchem-959	6	20	.	.	PUNCT
eurjchem-959	7	1	density	density	NOUN
eurjchem-959	7	2	functional	functional	ADJ
eurjchem-959	7	3	theory	theory	NOUN
eurjchem-959	7	4	(	(	PUNCT
eurjchem-959	7	5	dft	dft	NOUN
eurjchem-959	7	6	)	)	PUNCT
eurjchem-959	7	7	calculations	calculation	NOUN
eurjchem-959	7	8	at	at	ADP
eurjchem-959	7	9	the	the	DET
eurjchem-959	7	10	b3lyp/6‐31g(2d	b3lyp/6‐31g(2d	NUM
eurjchem-959	7	11	,	,	PUNCT
eurjchem-959	7	12	p	p	NOUN
eurjchem-959	7	13	)	)	PUNCT
eurjchem-959	7	14	level	level	NOUN
eurjchem-959	7	15	of	of	ADP
eurjchem-959	7	16	theory	theory	NOUN
eurjchem-959	7	17	is	be	AUX
eurjchem-959	7	18	used	use	VERB
eurjchem-959	7	19	to	to	PART
eurjchem-959	7	20	optimize	optimize	VERB
eurjchem-959	7	21	the	the	DET
eurjchem-959	7	22	geometry	geometry	NOUN
eurjchem-959	7	23	of	of	ADP
eurjchem-959	7	24	ligands	ligand	NOUN
eurjchem-959	7	25	.	.	PUNCT
eurjchem-959	8	1	calculated	calculate	VERB
eurjchem-959	8	2	nuclear	nuclear	ADJ
eurjchem-959	8	3	magnetic	magnetic	ADJ
eurjchem-959	8	4	resonance	resonance	NOUN
eurjchem-959	8	5	(	(	PUNCT
eurjchem-959	8	6	nmr	nmr	NOUN
eurjchem-959	8	7	)	)	PUNCT
eurjchem-959	8	8	chemical	chemical	NOUN
eurjchem-959	8	9	shifts	shift	NOUN
eurjchem-959	8	10	13c	13c	NOUN
eurjchem-959	8	11	are	be	AUX
eurjchem-959	8	12	reported	report	VERB
eurjchem-959	8	13	for	for	ADP
eurjchem-959	8	14	the	the	DET
eurjchem-959	8	15	some	some	PRON
eurjchem-959	8	16	n4o2	n4o2	PROPN
eurjchem-959	8	17	,	,	PUNCT
eurjchem-959	8	18	n4s2	n4s2	X
eurjchem-959	8	19	and	and	CCONJ
eurjchem-959	8	20	n6	n6	PROPN
eurjchem-959	8	21	schiff	schiff	NOUN
eurjchem-959	8	22	base	base	NOUN
eurjchem-959	8	23	ligands	ligand	NOUN
eurjchem-959	8	24	containing	contain	VERB
eurjchem-959	8	25	piperazine	piperazine	ADJ
eurjchem-959	8	26	moiety	moiety	NOUN
eurjchem-959	8	27	.	.	PUNCT
eurjchem-959	9	1	in	in	ADP
eurjchem-959	9	2	order	order	NOUN
eurjchem-959	9	3	to	to	PART
eurjchem-959	9	4	establish	establish	VERB
eurjchem-959	9	5	a	a	DET
eurjchem-959	9	6	convenient	convenient	ADJ
eurjchem-959	9	7	and	and	CCONJ
eurjchem-959	9	8	consistent	consistent	ADJ
eurjchem-959	9	9	protocol	protocol	NOUN
eurjchem-959	9	10	to	to	PART
eurjchem-959	9	11	be	be	AUX
eurjchem-959	9	12	employed	employ	VERB
eurjchem-959	9	13	for	for	ADP
eurjchem-959	9	14	confirming	confirm	VERB
eurjchem-959	9	15	the	the	DET
eurjchem-959	9	16	experimental	experimental	ADJ
eurjchem-959	9	17	13c	13c	NOUN
eurjchem-959	9	18	nmr	nmr	NOUN
eurjchem-959	9	19	spectra	spectra	NOUN
eurjchem-959	9	20	of	of	ADP
eurjchem-959	9	21	schiff	schiff	NOUN
eurjchem-959	9	22	base	base	NOUN
eurjchem-959	9	23	ligands	ligand	NOUN
eurjchem-959	9	24	,	,	PUNCT
eurjchem-959	9	25	different	different	ADJ
eurjchem-959	9	26	combinations	combination	NOUN
eurjchem-959	9	27	of	of	ADP
eurjchem-959	9	28	models	model	NOUN
eurjchem-959	9	29	and	and	CCONJ
eurjchem-959	9	30	basis	basis	NOUN
eurjchem-959	9	31	sets	set	NOUN
eurjchem-959	9	32	were	be	AUX
eurjchem-959	9	33	considered	consider	VERB
eurjchem-959	9	34	.	.	PUNCT
eurjchem-959	10	1	the	the	DET
eurjchem-959	10	2	most	most	ADV
eurjchem-959	10	3	reliable	reliable	ADJ
eurjchem-959	10	4	results	result	NOUN
eurjchem-959	10	5	were	be	AUX
eurjchem-959	10	6	obtained	obtain	VERB
eurjchem-959	10	7	at	at	ADP
eurjchem-959	10	8	b3lyp/6‐311g++	b3lyp/6‐311g++	PROPN
eurjchem-959	10	9	(	(	PUNCT
eurjchem-959	10	10	d	d	NOUN
eurjchem-959	10	11	,	,	PUNCT
eurjchem-959	10	12	p	p	NOUN
eurjchem-959	10	13	)	)	PUNCT
eurjchem-959	10	14	level	level	NOUN
eurjchem-959	10	15	and	and	CCONJ
eurjchem-959	10	16	csgt	csgt	NOUN
eurjchem-959	10	17	method	method	NOUN
eurjchem-959	10	18	which	which	PRON
eurjchem-959	10	19	can	can	AUX
eurjchem-959	10	20	be	be	AUX
eurjchem-959	10	21	used	use	VERB
eurjchem-959	10	22	to	to	PART
eurjchem-959	10	23	predict	predict	VERB
eurjchem-959	10	24	13c	13c	NOUN
eurjchem-959	10	25	nmr	nmr	ADJ
eurjchem-959	10	26	chemical	chemical	ADJ
eurjchem-959	10	27	shifts	shift	NOUN
eurjchem-959	10	28	with	with	ADP
eurjchem-959	10	29	a	a	DET
eurjchem-959	10	30	very	very	ADV
eurjchem-959	10	31	high	high	ADJ
eurjchem-959	10	32	accuracy	accuracy	NOUN
eurjchem-959	10	33	for	for	ADP
eurjchem-959	10	34	latter	latter	ADJ
eurjchem-959	10	35	compounds	compound	NOUN
eurjchem-959	10	36	.	.	PUNCT
eurjchem-959	11	1	these	these	DET
eurjchem-959	11	2	results	result	NOUN
eurjchem-959	11	3	show	show	VERB
eurjchem-959	11	4	the	the	DET
eurjchem-959	11	5	agreement	agreement	NOUN
eurjchem-959	11	6	between	between	ADP
eurjchem-959	11	7	theoretical	theoretical	ADJ
eurjchem-959	11	8	and	and	CCONJ
eurjchem-959	11	9	experimental	experimental	ADJ
eurjchem-959	11	10	13c	13c	NOUN
eurjchem-959	11	11	nmr	nmr	NOUN
eurjchem-959	11	12	chemical	chemical	NOUN
eurjchem-959	11	13	shielding	shielding	NOUN
eurjchem-959	11	14	of	of	ADP
eurjchem-959	11	15	mentioned	mention	VERB
eurjchem-959	11	16	ligands	ligand	NOUN
eurjchem-959	11	17	.	.	PUNCT
eurjchem-959	12	1	dft	dft	PROPN
eurjchem-959	12	2	giao	giao	PROPN
eurjchem-959	12	3	csgt	csgt	PROPN
eurjchem-959	12	4	ab	ab	PROPN
eurjchem-959	12	5	initio	initio	PROPN
eurjchem-959	12	6	schiff	schiff	PROPN
eurjchem-959	12	7	base	base	PROPN
eurjchem-959	12	8	piperazine	piperazine	NOUN
eurjchem-959	12	9	1	1	NUM
eurjchem-959	12	10	.	.	PUNCT
eurjchem-959	13	1	introduction	introduction	NOUN
eurjchem-959	13	2	nuclear	nuclear	PROPN
eurjchem-959	13	3	magnetic	magnetic	ADJ
eurjchem-959	13	4	resonance	resonance	NOUN
eurjchem-959	13	5	spectroscopy	spectroscopy	NOUN
eurjchem-959	13	6	is	be	AUX
eurjchem-959	13	7	an	an	DET
eurjchem-959	13	8	important	important	ADJ
eurjchem-959	13	9	experimental	experimental	ADJ
eurjchem-959	13	10	tool	tool	NOUN
eurjchem-959	13	11	to	to	PART
eurjchem-959	13	12	probe	probe	VERB
eurjchem-959	13	13	the	the	DET
eurjchem-959	13	14	local	local	ADJ
eurjchem-959	13	15	geometric	geometric	ADJ
eurjchem-959	13	16	and	and	CCONJ
eurjchem-959	13	17	electronic	electronic	ADJ
eurjchem-959	13	18	structure	structure	NOUN
eurjchem-959	13	19	of	of	ADP
eurjchem-959	13	20	molecules	molecule	NOUN
eurjchem-959	13	21	.	.	PUNCT
eurjchem-959	14	1	for	for	ADP
eurjchem-959	14	2	quantum	quantum	ADJ
eurjchem-959	14	3	chemical	chemical	NOUN
eurjchem-959	14	4	calculations	calculation	NOUN
eurjchem-959	14	5	on	on	ADP
eurjchem-959	14	6	large	large	ADJ
eurjchem-959	14	7	molecules	molecule	NOUN
eurjchem-959	14	8	,	,	PUNCT
eurjchem-959	14	9	density	density	NOUN
eurjchem-959	14	10	functional	functional	ADJ
eurjchem-959	14	11	theory	theory	NOUN
eurjchem-959	14	12	has	have	AUX
eurjchem-959	14	13	become	become	VERB
eurjchem-959	14	14	a	a	DET
eurjchem-959	14	15	popular	popular	ADJ
eurjchem-959	14	16	and	and	CCONJ
eurjchem-959	14	17	powerful	powerful	ADJ
eurjchem-959	14	18	tool	tool	NOUN
eurjchem-959	15	1	[	[	X
eurjchem-959	15	2	1‐5	1‐5	NUM
eurjchem-959	15	3	]	]	X
eurjchem-959	15	4	.	.	PUNCT
eurjchem-959	16	1	the	the	DET
eurjchem-959	16	2	chemical	chemical	ADJ
eurjchem-959	16	3	shift	shift	NOUN
eurjchem-959	16	4	in	in	ADP
eurjchem-959	16	5	nuclear	nuclear	ADJ
eurjchem-959	16	6	magnetic	magnetic	ADJ
eurjchem-959	16	7	resonance	resonance	NOUN
eurjchem-959	16	8	is	be	AUX
eurjchem-959	16	9	closely	closely	ADV
eurjchem-959	16	10	linked	link	VERB
eurjchem-959	16	11	to	to	ADP
eurjchem-959	16	12	the	the	DET
eurjchem-959	16	13	environment	environment	NOUN
eurjchem-959	16	14	of	of	ADP
eurjchem-959	16	15	the	the	DET
eurjchem-959	16	16	nuclei	nucleus	NOUN
eurjchem-959	16	17	.	.	PUNCT
eurjchem-959	17	1	thus	thus	ADV
eurjchem-959	17	2	,	,	PUNCT
eurjchem-959	17	3	the	the	DET
eurjchem-959	17	4	measurement	measurement	NOUN
eurjchem-959	17	5	and	and	CCONJ
eurjchem-959	17	6	theoretical	theoretical	ADJ
eurjchem-959	17	7	calculation	calculation	NOUN
eurjchem-959	17	8	of	of	ADP
eurjchem-959	17	9	the	the	DET
eurjchem-959	17	10	chemical	chemical	NOUN
eurjchem-959	17	11	shift	shift	NOUN
eurjchem-959	17	12	tensors	tensor	NOUN
eurjchem-959	17	13	can	can	AUX
eurjchem-959	17	14	provide	provide	VERB
eurjchem-959	17	15	useful	useful	ADJ
eurjchem-959	17	16	information	information	NOUN
eurjchem-959	17	17	of	of	ADP
eurjchem-959	17	18	the	the	DET
eurjchem-959	17	19	electronic	electronic	ADJ
eurjchem-959	17	20	structures	structure	NOUN
eurjchem-959	17	21	of	of	ADP
eurjchem-959	17	22	molecules	molecule	NOUN
eurjchem-959	17	23	[	[	X
eurjchem-959	17	24	6,7	6,7	NUM
eurjchem-959	17	25	]	]	PUNCT
eurjchem-959	17	26	.	.	PUNCT
eurjchem-959	18	1	in	in	ADP
eurjchem-959	18	2	the	the	DET
eurjchem-959	18	3	next	next	ADJ
eurjchem-959	18	4	few	few	ADJ
eurjchem-959	18	5	years	year	NOUN
eurjchem-959	18	6	,	,	PUNCT
eurjchem-959	18	7	it	it	PRON
eurjchem-959	18	8	is	be	AUX
eurjchem-959	18	9	likely	likely	ADJ
eurjchem-959	18	10	that	that	SCONJ
eurjchem-959	18	11	theoretical	theoretical	ADJ
eurjchem-959	18	12	predictions	prediction	NOUN
eurjchem-959	18	13	of	of	ADP
eurjchem-959	18	14	chemical	chemical	ADJ
eurjchem-959	18	15	shifts	shift	NOUN
eurjchem-959	18	16	will	will	AUX
eurjchem-959	18	17	become	become	VERB
eurjchem-959	18	18	routinely	routinely	ADV
eurjchem-959	18	19	used	use	VERB
eurjchem-959	18	20	in	in	ADP
eurjchem-959	18	21	the	the	DET
eurjchem-959	18	22	structural	structural	ADJ
eurjchem-959	18	23	study	study	NOUN
eurjchem-959	18	24	of	of	ADP
eurjchem-959	18	25	molecules	molecule	NOUN
eurjchem-959	18	26	.	.	PUNCT
eurjchem-959	19	1	on	on	ADP
eurjchem-959	19	2	the	the	DET
eurjchem-959	19	3	other	other	ADJ
eurjchem-959	19	4	hand	hand	NOUN
eurjchem-959	19	5	,	,	PUNCT
eurjchem-959	19	6	experimental	experimental	ADJ
eurjchem-959	19	7	improvements	improvement	NOUN
eurjchem-959	19	8	enable	enable	VERB
eurjchem-959	19	9	the	the	DET
eurjchem-959	19	10	determination	determination	NOUN
eurjchem-959	19	11	of	of	ADP
eurjchem-959	19	12	the	the	DET
eurjchem-959	19	13	principal	principal	ADJ
eurjchem-959	19	14	values	value	NOUN
eurjchem-959	19	15	of	of	ADP
eurjchem-959	19	16	13c	13c	NOUN
eurjchem-959	19	17	chemical	chemical	NOUN
eurjchem-959	19	18	tensors	tensor	NOUN
eurjchem-959	19	19	in	in	ADP
eurjchem-959	19	20	complex	complex	ADJ
eurjchem-959	19	21	molecules	molecule	NOUN
eurjchem-959	19	22	to	to	PART
eurjchem-959	19	23	be	be	AUX
eurjchem-959	19	24	made	make	VERB
eurjchem-959	19	25	[	[	PUNCT
eurjchem-959	19	26	8	8	NUM
eurjchem-959	19	27	]	]	PUNCT
eurjchem-959	19	28	.	.	PUNCT
eurjchem-959	20	1	even	even	ADV
eurjchem-959	20	2	though	though	SCONJ
eurjchem-959	20	3	we	we	PRON
eurjchem-959	20	4	see	see	VERB
eurjchem-959	20	5	a	a	DET
eurjchem-959	20	6	steady	steady	ADJ
eurjchem-959	20	7	advancement	advancement	NOUN
eurjchem-959	20	8	in	in	ADP
eurjchem-959	20	9	nmr	nmr	NOUN
eurjchem-959	20	10	techniques	technique	NOUN
eurjchem-959	20	11	,	,	PUNCT
eurjchem-959	20	12	this	this	DET
eurjchem-959	20	13	information	information	NOUN
eurjchem-959	20	14	may	may	AUX
eurjchem-959	20	15	not	not	PART
eurjchem-959	20	16	lead	lead	VERB
eurjchem-959	20	17	to	to	ADP
eurjchem-959	20	18	an	an	DET
eurjchem-959	20	19	unambiguous	unambiguous	ADJ
eurjchem-959	20	20	structure	structure	NOUN
eurjchem-959	20	21	:	:	PUNCT
eurjchem-959	20	22	among	among	ADP
eurjchem-959	20	23	many	many	ADJ
eurjchem-959	20	24	possible	possible	ADJ
eurjchem-959	20	25	causes	cause	NOUN
eurjchem-959	20	26	there	there	PRON
eurjchem-959	20	27	are	be	VERB
eurjchem-959	20	28	difficulties	difficulty	NOUN
eurjchem-959	20	29	in	in	ADP
eurjchem-959	20	30	resolving	resolve	VERB
eurjchem-959	20	31	crowded	crowded	ADJ
eurjchem-959	20	32	spectral	spectral	ADJ
eurjchem-959	20	33	regions	region	NOUN
eurjchem-959	20	34	,	,	PUNCT
eurjchem-959	20	35	in	in	ADP
eurjchem-959	20	36	determining	determine	VERB
eurjchem-959	20	37	small	small	ADJ
eurjchem-959	20	38	long‐	long‐	ADJ
eurjchem-959	20	39	range	range	NOUN
eurjchem-959	20	40	couplings	coupling	NOUN
eurjchem-959	20	41	,	,	PUNCT
eurjchem-959	20	42	or	or	CCONJ
eurjchem-959	20	43	in	in	ADP
eurjchem-959	20	44	assigning	assign	VERB
eurjchem-959	20	45	them	they	PRON
eurjchem-959	20	46	.	.	PUNCT
eurjchem-959	21	1	as	as	ADP
eurjchem-959	21	2	a	a	DET
eurjchem-959	21	3	result	result	NOUN
eurjchem-959	21	4	,	,	PUNCT
eurjchem-959	21	5	the	the	DET
eurjchem-959	21	6	confirmation	confirmation	NOUN
eurjchem-959	21	7	of	of	ADP
eurjchem-959	21	8	the	the	DET
eurjchem-959	21	9	proposed	propose	VERB
eurjchem-959	21	10	structure	structure	NOUN
eurjchem-959	21	11	through	through	ADP
eurjchem-959	21	12	x‐ray	x‐ray	ADJ
eurjchem-959	21	13	analysis	analysis	NOUN
eurjchem-959	21	14	or	or	CCONJ
eurjchem-959	21	15	total	total	ADJ
eurjchem-959	21	16	synthesis	synthesis	NOUN
eurjchem-959	21	17	is	be	AUX
eurjchem-959	21	18	required	require	VERB
eurjchem-959	21	19	,	,	PUNCT
eurjchem-959	21	20	but	but	CCONJ
eurjchem-959	21	21	these	these	DET
eurjchem-959	21	22	avenues	avenue	NOUN
eurjchem-959	21	23	are	be	AUX
eurjchem-959	21	24	not	not	PART
eurjchem-959	21	25	always	always	ADV
eurjchem-959	21	26	available	available	ADJ
eurjchem-959	21	27	[	[	X
eurjchem-959	21	28	9‐11	9‐11	NUM
eurjchem-959	21	29	]	]	X
eurjchem-959	21	30	.	.	PUNCT
eurjchem-959	22	1	on	on	ADP
eurjchem-959	22	2	the	the	DET
eurjchem-959	22	3	other	other	ADJ
eurjchem-959	22	4	hand	hand	NOUN
eurjchem-959	22	5	,	,	PUNCT
eurjchem-959	22	6	it	it	PRON
eurjchem-959	22	7	is	be	AUX
eurjchem-959	22	8	clear	clear	ADJ
eurjchem-959	22	9	that	that	SCONJ
eurjchem-959	22	10	the	the	DET
eurjchem-959	22	11	good	good	ADJ
eurjchem-959	22	12	correlation	correlation	NOUN
eurjchem-959	22	13	between	between	ADP
eurjchem-959	22	14	the	the	DET
eurjchem-959	22	15	experimental	experimental	ADJ
eurjchem-959	22	16	and	and	CCONJ
eurjchem-959	22	17	theoretical	theoretical	ADJ
eurjchem-959	22	18	properties	property	NOUN
eurjchem-959	22	19	of	of	ADP
eurjchem-959	22	20	the	the	DET
eurjchem-959	22	21	molecules	molecule	NOUN
eurjchem-959	22	22	will	will	AUX
eurjchem-959	22	23	be	be	AUX
eurjchem-959	22	24	achieved	achieve	VERB
eurjchem-959	22	25	when	when	SCONJ
eurjchem-959	22	26	the	the	DET
eurjchem-959	22	27	theoretically	theoretically	ADV
eurjchem-959	22	28	considered	consider	VERB
eurjchem-959	22	29	structure	structure	NOUN
eurjchem-959	22	30	is	be	AUX
eurjchem-959	22	31	the	the	DET
eurjchem-959	22	32	same	same	ADJ
eurjchem-959	22	33	or	or	CCONJ
eurjchem-959	22	34	very	very	ADV
eurjchem-959	22	35	close	close	ADJ
eurjchem-959	22	36	to	to	ADP
eurjchem-959	22	37	the	the	DET
eurjchem-959	22	38	“	"	PUNCT
eurjchem-959	22	39	actual	actual	ADJ
eurjchem-959	22	40	”	"	PUNCT
eurjchem-959	22	41	structure	structure	NOUN
eurjchem-959	22	42	.	.	PUNCT
eurjchem-959	23	1	in	in	ADP
eurjchem-959	23	2	this	this	DET
eurjchem-959	23	3	work	work	NOUN
eurjchem-959	23	4	we	we	PRON
eurjchem-959	23	5	have	have	AUX
eurjchem-959	23	6	considered	consider	VERB
eurjchem-959	23	7	the	the	DET
eurjchem-959	23	8	latter	latter	ADJ
eurjchem-959	23	9	structure	structure	NOUN
eurjchem-959	23	10	for	for	ADP
eurjchem-959	23	11	nmr	nmr	NOUN
eurjchem-959	23	12	study	study	NOUN
eurjchem-959	23	13	on	on	ADP
eurjchem-959	23	14	upcoming	upcoming	ADJ
eurjchem-959	23	15	ligands	ligand	NOUN
eurjchem-959	23	16	,	,	PUNCT
eurjchem-959	23	17	and	and	CCONJ
eurjchem-959	23	18	we	we	PRON
eurjchem-959	23	19	were	be	AUX
eurjchem-959	23	20	interested	interested	ADJ
eurjchem-959	23	21	to	to	PART
eurjchem-959	23	22	know	know	VERB
eurjchem-959	23	23	whether	whether	SCONJ
eurjchem-959	23	24	we	we	PRON
eurjchem-959	23	25	can	can	AUX
eurjchem-959	23	26	obtain	obtain	VERB
eurjchem-959	23	27	a	a	DET
eurjchem-959	23	28	good	good	ADJ
eurjchem-959	23	29	correlation	correlation	NOUN
eurjchem-959	23	30	between	between	ADP
eurjchem-959	23	31	the	the	DET
eurjchem-959	23	32	experimental	experimental	ADJ
eurjchem-959	23	33	and	and	CCONJ
eurjchem-959	23	34	theoretical	theoretical	ADJ
eurjchem-959	23	35	13c	13c	NOUN
eurjchem-959	23	36	isotropic	isotropic	ADJ
eurjchem-959	23	37	shielding	shielding	NOUN
eurjchem-959	23	38	constants	constant	NOUN
eurjchem-959	23	39	.	.	PUNCT
eurjchem-959	24	1	schiff	schiff	NOUN
eurjchem-959	24	2	base	base	PROPN
eurjchem-959	24	3	compounds	compound	NOUN
eurjchem-959	24	4	have	have	AUX
eurjchem-959	24	5	attracted	attract	VERB
eurjchem-959	24	6	considerable	considerable	ADJ
eurjchem-959	24	7	attention	attention	NOUN
eurjchem-959	24	8	due	due	ADP
eurjchem-959	24	9	to	to	ADP
eurjchem-959	24	10	their	their	PRON
eurjchem-959	24	11	impressive	impressive	ADJ
eurjchem-959	24	12	and	and	CCONJ
eurjchem-959	24	13	useful	useful	ADJ
eurjchem-959	24	14	chemical	chemical	NOUN
eurjchem-959	24	15	and	and	CCONJ
eurjchem-959	24	16	physical	physical	ADJ
eurjchem-959	24	17	properties	property	NOUN
eurjchem-959	24	18	[	[	X
eurjchem-959	24	19	12‐15	12‐15	X
eurjchem-959	24	20	]	]	PUNCT
eurjchem-959	24	21	.	.	PUNCT
eurjchem-959	25	1	the	the	DET
eurjchem-959	25	2	instant	instant	NOUN
eurjchem-959	25	3	and	and	CCONJ
eurjchem-959	25	4	enduring	endure	VERB
eurjchem-959	25	5	popularity	popularity	NOUN
eurjchem-959	25	6	of	of	ADP
eurjchem-959	25	7	schiff	schiff	NOUN
eurjchem-959	25	8	base	base	NOUN
eurjchem-959	25	9	compounds	compound	VERB
eurjchem-959	25	10	undoubtedly	undoubtedly	ADV
eurjchem-959	25	11	stem	stem	VERB
eurjchem-959	25	12	from	from	ADP
eurjchem-959	25	13	the	the	DET
eurjchem-959	25	14	ease	ease	NOUN
eurjchem-959	25	15	with	with	ADP
eurjchem-959	25	16	which	which	PRON
eurjchem-959	25	17	they	they	PRON
eurjchem-959	25	18	can	can	AUX
eurjchem-959	25	19	be	be	AUX
eurjchem-959	25	20	synthesized	synthesize	VERB
eurjchem-959	25	21	and	and	CCONJ
eurjchem-959	25	22	their	their	PRON
eurjchem-959	25	23	wide	wide	ADJ
eurjchem-959	25	24	range	range	NOUN
eurjchem-959	25	25	complexing	complexe	VERB
eurjchem-959	25	26	ability	ability	NOUN
eurjchem-959	25	27	[	[	X
eurjchem-959	25	28	16‐19	16‐19	NUM
eurjchem-959	25	29	]	]	PUNCT
eurjchem-959	25	30	.	.	PUNCT
eurjchem-959	26	1	besides	besides	SCONJ
eurjchem-959	26	2	,	,	PUNCT
eurjchem-959	26	3	a	a	DET
eurjchem-959	26	4	wide	wide	ADJ
eurjchem-959	26	5	variety	variety	NOUN
eurjchem-959	26	6	of	of	ADP
eurjchem-959	26	7	schiff	schiff	NOUN
eurjchem-959	26	8	base	base	NOUN
eurjchem-959	26	9	ligands	ligand	NOUN
eurjchem-959	26	10	and	and	CCONJ
eurjchem-959	26	11	their	their	PRON
eurjchem-959	26	12	metal	metal	NOUN
eurjchem-959	26	13	complexes	complex	NOUN
eurjchem-959	26	14	have	have	AUX
eurjchem-959	26	15	been	be	AUX
eurjchem-959	26	16	extensively	extensively	ADV
eurjchem-959	26	17	investigated	investigate	VERB
eurjchem-959	26	18	because	because	SCONJ
eurjchem-959	26	19	of	of	ADP
eurjchem-959	26	20	their	their	PRON
eurjchem-959	26	21	potential	potential	ADJ
eurjchem-959	26	22	applicability	applicability	NOUN
eurjchem-959	26	23	as	as	ADP
eurjchem-959	26	24	catalysts	catalyst	NOUN
eurjchem-959	26	25	[	[	X
eurjchem-959	26	26	20‐23	20‐23	NUM
eurjchem-959	26	27	]	]	PUNCT
eurjchem-959	26	28	and	and	CCONJ
eurjchem-959	26	29	their	their	PRON
eurjchem-959	26	30	magnetic	magnetic	ADJ
eurjchem-959	26	31	properties	property	NOUN
eurjchem-959	26	32	[	[	X
eurjchem-959	26	33	24	24	NUM
eurjchem-959	26	34	]	]	PUNCT
eurjchem-959	26	35	.	.	PUNCT
eurjchem-959	27	1	on	on	ADP
eurjchem-959	27	2	the	the	DET
eurjchem-959	27	3	other	other	ADJ
eurjchem-959	27	4	hand	hand	NOUN
eurjchem-959	27	5	,	,	PUNCT
eurjchem-959	27	6	the	the	DET
eurjchem-959	27	7	comparison	comparison	NOUN
eurjchem-959	27	8	between	between	ADP
eurjchem-959	27	9	experimental	experimental	ADJ
eurjchem-959	27	10	and	and	CCONJ
eurjchem-959	27	11	theoretical	theoretical	ADJ
eurjchem-959	27	12	nmr	nmr	NOUN
eurjchem-959	27	13	data	datum	NOUN
eurjchem-959	27	14	may	may	AUX
eurjchem-959	27	15	be	be	AUX
eurjchem-959	27	16	helpful	helpful	ADJ
eurjchem-959	27	17	in	in	ADP
eurjchem-959	27	18	making	make	VERB
eurjchem-959	27	19	correct	correct	ADJ
eurjchem-959	27	20	assignments	assignment	NOUN
eurjchem-959	27	21	and	and	CCONJ
eurjchem-959	27	22	understanding	understand	VERB
eurjchem-959	27	23	the	the	DET
eurjchem-959	27	24	relationship	relationship	NOUN
eurjchem-959	27	25	between	between	ADP
eurjchem-959	27	26	chemical	chemical	NOUN
eurjchem-959	27	27	shielding	shielding	NOUN
eurjchem-959	27	28	and	and	CCONJ
eurjchem-959	27	29	molecular	molecular	ADJ
eurjchem-959	27	30	structure	structure	NOUN
eurjchem-959	27	31	.	.	PUNCT
eurjchem-959	28	1	therefore	therefore	ADV
eurjchem-959	28	2	,	,	PUNCT
eurjchem-959	28	3	nowadays	nowadays	ADV
eurjchem-959	28	4	the	the	DET
eurjchem-959	28	5	gauge	gauge	ADJ
eurjchem-959	28	6	independent	independent	ADJ
eurjchem-959	28	7	atomic	atomic	ADJ
eurjchem-959	28	8	orbitals	orbital	NOUN
eurjchem-959	28	9	/	/	SYM
eurjchem-959	28	10	density	density	NOUN
eurjchem-959	28	11	functional	functional	ADJ
eurjchem-959	28	12	theory	theory	NOUN
eurjchem-959	28	13	(	(	PUNCT
eurjchem-959	28	14	giao	giao	PROPN
eurjchem-959	28	15	/	/	SYM
eurjchem-959	28	16	dft	dft	NOUN
eurjchem-959	28	17	)	)	PUNCT
eurjchem-959	29	1	[	[	X
eurjchem-959	29	2	23,25	23,25	X
eurjchem-959	29	3	]	]	PUNCT
eurjchem-959	29	4	and	and	CCONJ
eurjchem-959	29	5	continuous	continuous	ADJ
eurjchem-959	29	6	set	set	NOUN
eurjchem-959	29	7	of	of	ADP
eurjchem-959	29	8	gauge	gauge	ADJ
eurjchem-959	29	9	transformations	transformation	NOUN
eurjchem-959	29	10	/	/	SYM
eurjchem-959	29	11	density	density	NOUN
eurjchem-959	29	12	functional	functional	ADJ
eurjchem-959	29	13	theory	theory	NOUN
eurjchem-959	29	14	(	(	PUNCT
eurjchem-959	29	15	csgt/	csgt/	PROPN
eurjchem-959	29	16	dft	dft	NOUN
eurjchem-959	29	17	)	)	PUNCT
eurjchem-959	30	1	[	[	X
eurjchem-959	30	2	26,27	26,27	NUM
eurjchem-959	30	3	]	]	X
eurjchem-959	30	4	approaches	approach	NOUN
eurjchem-959	30	5	are	be	AUX
eurjchem-959	30	6	widely	widely	ADV
eurjchem-959	30	7	used	use	VERB
eurjchem-959	30	8	to	to	PART
eurjchem-959	30	9	calculate	calculate	VERB
eurjchem-959	30	10	chemical	chemical	ADJ
eurjchem-959	30	11	shifts	shift	NOUN
eurjchem-959	30	12	for	for	ADP
eurjchem-959	30	13	a	a	DET
eurjchem-959	30	14	variety	variety	NOUN
eurjchem-959	30	15	of	of	ADP
eurjchem-959	30	16	compounds	compound	NOUN
eurjchem-959	30	17	[	[	X
eurjchem-959	30	18	28‐31	28‐31	X
eurjchem-959	30	19	]	]	X
eurjchem-959	30	20	.	.	PUNCT
eurjchem-959	31	1	344	344	NUM
eurjchem-959	31	2	rezaeivala	rezaeivala	NOUN
eurjchem-959	31	3	and	and	CCONJ
eurjchem-959	31	4	daftari	daftari	PROPN
eurjchem-959	31	5	/	/	SYM
eurjchem-959	31	6	european	european	PROPN
eurjchem-959	31	7	journal	journal	PROPN
eurjchem-959	31	8	of	of	ADP
eurjchem-959	31	9	chemistry	chemistry	NOUN
eurjchem-959	31	10	5	5	NUM
eurjchem-959	31	11	(	(	PUNCT
eurjchem-959	31	12	2	2	NUM
eurjchem-959	31	13	)	)	PUNCT
eurjchem-959	31	14	(	(	PUNCT
eurjchem-959	31	15	2014	2014	NUM
eurjchem-959	31	16	)	)	PUNCT
eurjchem-959	31	17	343‐350	343‐350	PROPN
eurjchem-959	31	18	l1	l1	PROPN
eurjchem-959	31	19	l2	l2	PROPN
eurjchem-959	31	20	l3	l3	PROPN
eurjchem-959	31	21	figure	figure	NOUN
eurjchem-959	31	22	1	1	NUM
eurjchem-959	31	23	.	.	NOUN
eurjchem-959	31	24	b3lyp/6‐31g(2d	b3lyp/6‐31g(2d	NUM
eurjchem-959	31	25	,	,	PUNCT
eurjchem-959	31	26	p	p	NOUN
eurjchem-959	31	27	)	)	PUNCT
eurjchem-959	31	28	geometry	geometry	NOUN
eurjchem-959	31	29	optimized	optimize	VERB
eurjchem-959	31	30	structure	structure	NOUN
eurjchem-959	31	31	of	of	ADP
eurjchem-959	31	32	l1	l1	PROPN
eurjchem-959	31	33	,	,	PUNCT
eurjchem-959	31	34	l2	l2	NOUN
eurjchem-959	31	35	and	and	CCONJ
eurjchem-959	31	36	l3	l3	NOUN
eurjchem-959	31	37	.	.	PUNCT
eurjchem-959	32	1	a	a	DET
eurjchem-959	32	2	comparison	comparison	NOUN
eurjchem-959	32	3	between	between	ADP
eurjchem-959	32	4	the	the	DET
eurjchem-959	32	5	experimental	experimental	ADJ
eurjchem-959	32	6	and	and	CCONJ
eurjchem-959	32	7	theoretical	theoretical	ADJ
eurjchem-959	32	8	investigations	investigation	NOUN
eurjchem-959	32	9	on	on	ADP
eurjchem-959	32	10	carbon‐13	carbon‐13	PROPN
eurjchem-959	32	11	isotropic	isotropic	NOUN
eurjchem-959	32	12	shielding	shielding	NOUN
eurjchem-959	32	13	constants	constant	NOUN
eurjchem-959	32	14	of	of	ADP
eurjchem-959	32	15	some	some	DET
eurjchem-959	32	16	tripodal	tripodal	ADJ
eurjchem-959	32	17	tetraamine	tetraamine	ADJ
eurjchem-959	32	18	ligands	ligand	NOUN
eurjchem-959	32	19	has	have	AUX
eurjchem-959	32	20	been	be	AUX
eurjchem-959	32	21	reported	report	VERB
eurjchem-959	32	22	[	[	X
eurjchem-959	32	23	32	32	NUM
eurjchem-959	32	24	]	]	PUNCT
eurjchem-959	32	25	.	.	PUNCT
eurjchem-959	33	1	the	the	DET
eurjchem-959	33	2	present	present	ADJ
eurjchem-959	33	3	work	work	NOUN
eurjchem-959	33	4	is	be	AUX
eurjchem-959	33	5	focused	focus	VERB
eurjchem-959	33	6	on	on	ADP
eurjchem-959	33	7	predicting	predict	VERB
eurjchem-959	33	8	nmr	nmr	NOUN
eurjchem-959	33	9	shielding	shielding	NOUN
eurjchem-959	33	10	tensors	tensor	NOUN
eurjchem-959	33	11	at	at	ADP
eurjchem-959	33	12	the	the	DET
eurjchem-959	33	13	dft	dft	PROPN
eurjchem-959	33	14	/	/	SYM
eurjchem-959	33	15	b3lyp	b3lyp	NOUN
eurjchem-959	33	16	level	level	NOUN
eurjchem-959	33	17	of	of	ADP
eurjchem-959	33	18	theory	theory	NOUN
eurjchem-959	33	19	with	with	ADP
eurjchem-959	33	20	two	two	NUM
eurjchem-959	33	21	different	different	ADJ
eurjchem-959	33	22	models	model	NOUN
eurjchem-959	33	23	:	:	PUNCT
eurjchem-959	33	24	gauge‐including	gauge‐include	VERB
eurjchem-959	33	25	atomic	atomic	ADJ
eurjchem-959	33	26	orbital	orbital	NOUN
eurjchem-959	33	27	(	(	PUNCT
eurjchem-959	33	28	giao	giao	NOUN
eurjchem-959	33	29	)	)	PUNCT
eurjchem-959	33	30	and	and	CCONJ
eurjchem-959	33	31	continuous	continuous	ADJ
eurjchem-959	33	32	sets	set	NOUN
eurjchem-959	33	33	of	of	ADP
eurjchem-959	33	34	gauge	gauge	NOUN
eurjchem-959	33	35	transformations	transformation	NOUN
eurjchem-959	33	36	and	and	CCONJ
eurjchem-959	33	37	two	two	NUM
eurjchem-959	33	38	different	different	ADJ
eurjchem-959	33	39	basis	basis	NOUN
eurjchem-959	33	40	sets	set	NOUN
eurjchem-959	33	41	,	,	PUNCT
eurjchem-959	33	42	6‐	6‐	NUM
eurjchem-959	33	43	31	31	NUM
eurjchem-959	33	44	g	g	NOUN
eurjchem-959	33	45	(	(	PUNCT
eurjchem-959	33	46	2d	2d	NOUN
eurjchem-959	33	47	,	,	PUNCT
eurjchem-959	33	48	p	p	NOUN
eurjchem-959	33	49	)	)	PUNCT
eurjchem-959	33	50	and	and	CCONJ
eurjchem-959	33	51	6‐311++g(d	6‐311++g(d	NUM
eurjchem-959	33	52	,	,	PUNCT
eurjchem-959	33	53	p	p	NOUN
eurjchem-959	33	54	)	)	PUNCT
eurjchem-959	33	55	.	.	PUNCT
eurjchem-959	34	1	according	accord	VERB
eurjchem-959	34	2	to	to	ADP
eurjchem-959	34	3	our	our	PRON
eurjchem-959	34	4	knowledge	knowledge	NOUN
eurjchem-959	34	5	,	,	PUNCT
eurjchem-959	34	6	there	there	PRON
eurjchem-959	34	7	are	be	VERB
eurjchem-959	34	8	only	only	ADV
eurjchem-959	34	9	few	few	ADJ
eurjchem-959	34	10	computational	computational	ADJ
eurjchem-959	34	11	nmr	nmr	NOUN
eurjchem-959	34	12	studies	study	NOUN
eurjchem-959	34	13	on	on	ADP
eurjchem-959	34	14	schiff	schiff	NOUN
eurjchem-959	34	15	base	base	NOUN
eurjchem-959	34	16	compounds	compound	NOUN
eurjchem-959	34	17	[	[	X
eurjchem-959	34	18	33‐35	33‐35	NUM
eurjchem-959	34	19	]	]	PUNCT
eurjchem-959	34	20	.	.	PUNCT
eurjchem-959	35	1	in	in	ADP
eurjchem-959	35	2	this	this	DET
eurjchem-959	35	3	work	work	NOUN
eurjchem-959	35	4	,	,	PUNCT
eurjchem-959	35	5	the	the	DET
eurjchem-959	35	6	13c	13c	NOUN
eurjchem-959	35	7	nmr	nmr	NOUN
eurjchem-959	35	8	isotropic	isotropic	NOUN
eurjchem-959	35	9	chemical	chemical	NOUN
eurjchem-959	35	10	shielding	shielding	NOUN
eurjchem-959	35	11	of	of	ADP
eurjchem-959	35	12	eight	eight	NUM
eurjchem-959	35	13	schiff	schiff	NOUN
eurjchem-959	35	14	base	base	NOUN
eurjchem-959	35	15	ligands	ligand	NOUN
eurjchem-959	35	16	in	in	ADP
eurjchem-959	35	17	gas	gas	NOUN
eurjchem-959	35	18	phase	phase	NOUN
eurjchem-959	35	19	(	(	PUNCT
eurjchem-959	35	20	scheme	scheme	NOUN
eurjchem-959	35	21	1	1	NUM
eurjchem-959	35	22	)	)	PUNCT
eurjchem-959	35	23	studied	study	VERB
eurjchem-959	35	24	systema‐	systema‐	NOUN
eurjchem-959	35	25	tically	tically	ADV
eurjchem-959	35	26	by	by	ADP
eurjchem-959	35	27	the	the	DET
eurjchem-959	35	28	giao	giao	NOUN
eurjchem-959	35	29	[	[	X
eurjchem-959	35	30	23,25	23,25	NOUN
eurjchem-959	35	31	]	]	X
eurjchem-959	35	32	and	and	CCONJ
eurjchem-959	35	33	csgt	csgt	NOUN
eurjchem-959	35	34	[	[	X
eurjchem-959	35	35	26,27	26,27	NUM
eurjchem-959	35	36	]	]	X
eurjchem-959	35	37	methods	method	NOUN
eurjchem-959	35	38	at	at	ADP
eurjchem-959	35	39	the	the	DET
eurjchem-959	35	40	level	level	NOUN
eurjchem-959	35	41	of	of	ADP
eurjchem-959	35	42	density	density	NOUN
eurjchem-959	35	43	functional	functional	ADJ
eurjchem-959	35	44	theory	theory	NOUN
eurjchem-959	35	45	(	(	PUNCT
eurjchem-959	35	46	dft	dft	PROPN
eurjchem-959	35	47	)	)	PUNCT
eurjchem-959	35	48	with	with	ADP
eurjchem-959	35	49	two	two	NUM
eurjchem-959	35	50	different	different	ADJ
eurjchem-959	35	51	basis	basis	NOUN
eurjchem-959	35	52	sets	set	NOUN
eurjchem-959	35	53	,	,	PUNCT
eurjchem-959	35	54	6‐31g(2d	6‐31g(2d	NUM
eurjchem-959	35	55	,	,	PUNCT
eurjchem-959	35	56	p	p	NOUN
eurjchem-959	35	57	)	)	PUNCT
eurjchem-959	35	58	and	and	CCONJ
eurjchem-959	35	59	6‐311++g(d	6‐311++g(d	NUM
eurjchem-959	35	60	,	,	PUNCT
eurjchem-959	35	61	p	p	NOUN
eurjchem-959	35	62	)	)	PUNCT
eurjchem-959	35	63	.	.	PUNCT
eurjchem-959	36	1	2	2	X
eurjchem-959	36	2	.	.	X
eurjchem-959	36	3	experimental	experimental	VERB
eurjchem-959	36	4	the	the	DET
eurjchem-959	36	5	geometries	geometry	NOUN
eurjchem-959	36	6	of	of	ADP
eurjchem-959	36	7	all	all	DET
eurjchem-959	36	8	schiff	schiff	NOUN
eurjchem-959	36	9	base	base	NOUN
eurjchem-959	36	10	ligands	ligand	NOUN
eurjchem-959	36	11	investigated	investigate	VERB
eurjchem-959	36	12	here	here	ADV
eurjchem-959	36	13	,	,	PUNCT
eurjchem-959	36	14	in	in	ADP
eurjchem-959	36	15	gas‐phase	gas‐phase	PROPN
eurjchem-959	36	16	were	be	AUX
eurjchem-959	36	17	fully	fully	ADV
eurjchem-959	36	18	optimized	optimize	VERB
eurjchem-959	36	19	at	at	ADP
eurjchem-959	36	20	the	the	DET
eurjchem-959	36	21	dft	dft	PROPN
eurjchem-959	36	22	(	(	PUNCT
eurjchem-959	36	23	b3lyp	b3lyp	X
eurjchem-959	36	24	)	)	PUNCT
eurjchem-959	37	1	[	[	X
eurjchem-959	37	2	36	36	NUM
eurjchem-959	37	3	]	]	SYM
eurjchem-959	37	4	level	level	NOUN
eurjchem-959	37	5	of	of	ADP
eurjchem-959	37	6	theory	theory	NOUN
eurjchem-959	37	7	using	use	VERB
eurjchem-959	37	8	the	the	DET
eurjchem-959	37	9	gaussian	gaussian	ADJ
eurjchem-959	37	10	03	03	NUM
eurjchem-959	37	11	package	package	NOUN
eurjchem-959	37	12	[	[	X
eurjchem-959	37	13	37	37	NUM
eurjchem-959	37	14	]	]	PUNCT
eurjchem-959	37	15	.	.	PUNCT
eurjchem-959	38	1	the	the	DET
eurjchem-959	38	2	standard	standard	ADJ
eurjchem-959	38	3	6‐	6‐	PROPN
eurjchem-959	38	4	31g(2d	31g(2d	NUM
eurjchem-959	38	5	,	,	PUNCT
eurjchem-959	38	6	p	p	NOUN
eurjchem-959	38	7	)	)	PUNCT
eurjchem-959	38	8	basis	basis	NOUN
eurjchem-959	38	9	set	set	NOUN
eurjchem-959	38	10	was	be	AUX
eurjchem-959	38	11	used	use	VERB
eurjchem-959	38	12	for	for	ADP
eurjchem-959	38	13	geometry	geometry	NOUN
eurjchem-959	38	14	optimization	optimization	NOUN
eurjchem-959	38	15	(	(	PUNCT
eurjchem-959	38	16	figure	figure	NOUN
eurjchem-959	38	17	1‐3	1‐3	NUM
eurjchem-959	38	18	)	)	PUNCT
eurjchem-959	38	19	and	and	CCONJ
eurjchem-959	38	20	vibrational	vibrational	ADJ
eurjchem-959	38	21	frequency	frequency	NOUN
eurjchem-959	38	22	analyses	analysis	NOUN
eurjchem-959	38	23	calculated	calculate	VERB
eurjchem-959	38	24	at	at	ADP
eurjchem-959	38	25	the	the	DET
eurjchem-959	38	26	same	same	ADJ
eurjchem-959	38	27	level	level	NOUN
eurjchem-959	38	28	of	of	ADP
eurjchem-959	38	29	theory	theory	NOUN
eurjchem-959	38	30	,	,	PUNCT
eurjchem-959	38	31	indicate	indicate	VERB
eurjchem-959	38	32	that	that	SCONJ
eurjchem-959	38	33	optimized	optimize	VERB
eurjchem-959	38	34	structures	structure	NOUN
eurjchem-959	38	35	are	be	AUX
eurjchem-959	38	36	at	at	ADP
eurjchem-959	38	37	the	the	DET
eurjchem-959	38	38	stationary	stationary	ADJ
eurjchem-959	38	39	points	point	NOUN
eurjchem-959	38	40	corresponding	correspond	VERB
eurjchem-959	38	41	to	to	ADP
eurjchem-959	38	42	local	local	ADJ
eurjchem-959	38	43	minima	minima	NOUN
eurjchem-959	38	44	without	without	ADP
eurjchem-959	38	45	any	any	DET
eurjchem-959	38	46	imaginary	imaginary	ADJ
eurjchem-959	38	47	frequencies	frequency	NOUN
eurjchem-959	38	48	.	.	PUNCT
eurjchem-959	39	1	the	the	DET
eurjchem-959	39	2	nmr	nmr	NOUN
eurjchem-959	39	3	calculations	calculation	NOUN
eurjchem-959	39	4	were	be	AUX
eurjchem-959	39	5	performed	perform	VERB
eurjchem-959	39	6	at	at	ADP
eurjchem-959	39	7	the	the	DET
eurjchem-959	39	8	hartree‐fock	hartree‐fock	NOUN
eurjchem-959	39	9	(	(	PUNCT
eurjchem-959	39	10	hf	hf	NOUN
eurjchem-959	39	11	)	)	PUNCT
eurjchem-959	39	12	level	level	NOUN
eurjchem-959	39	13	of	of	ADP
eurjchem-959	39	14	theory	theory	NOUN
eurjchem-959	39	15	using	use	VERB
eurjchem-959	39	16	the	the	DET
eurjchem-959	39	17	standard	standard	ADJ
eurjchem-959	39	18	6‐31g(2d	6‐31g(2d	NOUN
eurjchem-959	39	19	,	,	PUNCT
eurjchem-959	39	20	p	p	NOUN
eurjchem-959	39	21	)	)	PUNCT
eurjchem-959	39	22	and	and	CCONJ
eurjchem-959	39	23	6‐311++g(d	6‐311++g(d	NUM
eurjchem-959	39	24	,	,	PUNCT
eurjchem-959	39	25	p	p	NOUN
eurjchem-959	39	26	)	)	PUNCT
eurjchem-959	39	27	basis	basis	NOUN
eurjchem-959	39	28	sets	set	NOUN
eurjchem-959	39	29	.	.	PUNCT
eurjchem-959	40	1	l1	l1	PROPN
eurjchem-959	40	2	,	,	PUNCT
eurjchem-959	40	3	n=2	n=2	ADV
eurjchem-959	40	4	,	,	PUNCT
eurjchem-959	40	5	r	r	NOUN
eurjchem-959	40	6	=	=	SYM
eurjchem-959	40	7	h	h	NOUN
eurjchem-959	40	8	,	,	PUNCT
eurjchem-959	40	9	r’=h	r’=h	NOUN
eurjchem-959	40	10	l2	l2	NOUN
eurjchem-959	40	11	,	,	PUNCT
eurjchem-959	40	12	n=2	n=2	ADV
eurjchem-959	40	13	,	,	PUNCT
eurjchem-959	40	14	r	r	NOUN
eurjchem-959	40	15	=	=	SYM
eurjchem-959	40	16	h	h	NOUN
eurjchem-959	40	17	,	,	PUNCT
eurjchem-959	40	18	r’=br	r’=br	PROPN
eurjchem-959	40	19	l3	l3	PROPN
eurjchem-959	40	20	,	,	PUNCT
eurjchem-959	40	21	n=2	n=2	ADV
eurjchem-959	40	22	,	,	PUNCT
eurjchem-959	40	23	r	r	NOUN
eurjchem-959	40	24	=	=	SYM
eurjchem-959	40	25	t‐bu	t‐bu	NOUN
eurjchem-959	40	26	,	,	PUNCT
eurjchem-959	40	27	r’=t‐bu	r’=t‐bu	NOUN
eurjchem-959	40	28	l5	l5	PROPN
eurjchem-959	40	29	,	,	PUNCT
eurjchem-959	40	30	n=3	n=3	PRON
eurjchem-959	40	31	,	,	PUNCT
eurjchem-959	40	32	r	r	NOUN
eurjchem-959	40	33	=	=	SYM
eurjchem-959	40	34	h	h	NOUN
eurjchem-959	40	35	,	,	PUNCT
eurjchem-959	40	36	r’=h	r’=h	NOUN
eurjchem-959	40	37	l6	l6	NOUN
eurjchem-959	40	38	,	,	PUNCT
eurjchem-959	40	39	n=3	n=3	PRON
eurjchem-959	40	40	,	,	PUNCT
eurjchem-959	40	41	r	r	NOUN
eurjchem-959	40	42	=	=	SYM
eurjchem-959	40	43	t‐bu	t‐bu	NOUN
eurjchem-959	40	44	,	,	PUNCT
eurjchem-959	40	45	r’=t‐bu	r’=t‐bu	PROPN
eurjchem-959	40	46	l7	l7	PROPN
eurjchem-959	40	47	,	,	PUNCT
eurjchem-959	40	48	n=3	n=3	PRON
eurjchem-959	40	49	,	,	PUNCT
eurjchem-959	40	50	r	r	NOUN
eurjchem-959	40	51	=	=	SYM
eurjchem-959	40	52	ph	ph	ADJ
eurjchem-959	40	53	,	,	PUNCT
eurjchem-959	40	54	r’=h	r’=h	PROPN
eurjchem-959	40	55	l4	l4	PROPN
eurjchem-959	40	56	,	,	PUNCT
eurjchem-959	40	57	n=2	n=2	X
eurjchem-959	40	58	l8	l8	PROPN
eurjchem-959	40	59	,	,	PUNCT
eurjchem-959	40	60	n=3	n=3	PUNCT
eurjchem-959	40	61	scheme	scheme	NOUN
eurjchem-959	40	62	1	1	NUM
eurjchem-959	40	63	rezaeivala	rezaeivala	NOUN
eurjchem-959	40	64	and	and	CCONJ
eurjchem-959	40	65	daftari	daftari	PROPN
eurjchem-959	40	66	/	/	SYM
eurjchem-959	40	67	european	european	PROPN
eurjchem-959	40	68	journal	journal	PROPN
eurjchem-959	40	69	of	of	ADP
eurjchem-959	40	70	chemistry	chemistry	NOUN
eurjchem-959	40	71	5	5	NUM
eurjchem-959	40	72	(	(	PUNCT
eurjchem-959	40	73	2	2	NUM
eurjchem-959	40	74	)	)	PUNCT
eurjchem-959	40	75	(	(	PUNCT
eurjchem-959	40	76	2014	2014	NUM
eurjchem-959	40	77	)	)	PUNCT
eurjchem-959	40	78	343‐350	343‐350	PROPN
eurjchem-959	40	79	345	345	NUM
eurjchem-959	40	80	l4	l4	PROPN
eurjchem-959	40	81	l5	l5	PROPN
eurjchem-959	40	82	l6	l6	PROPN
eurjchem-959	40	83	figure	figure	NOUN
eurjchem-959	40	84	2	2	NUM
eurjchem-959	40	85	.	.	NOUN
eurjchem-959	40	86	b3lyp/6‐31g(2d	b3lyp/6‐31g(2d	NUM
eurjchem-959	40	87	,	,	PUNCT
eurjchem-959	40	88	p	p	NOUN
eurjchem-959	40	89	)	)	PUNCT
eurjchem-959	40	90	geometry	geometry	NOUN
eurjchem-959	40	91	optimized	optimize	VERB
eurjchem-959	40	92	structure	structure	NOUN
eurjchem-959	40	93	of	of	ADP
eurjchem-959	40	94	l4	l4	PROPN
eurjchem-959	40	95	,	,	PUNCT
eurjchem-959	40	96	l5	l5	PROPN
eurjchem-959	40	97	and	and	CCONJ
eurjchem-959	40	98	l6	l6	PROPN
eurjchem-959	40	99	.	.	PUNCT
eurjchem-959	41	1	the	the	DET
eurjchem-959	41	2	calculations	calculation	NOUN
eurjchem-959	41	3	of	of	ADP
eurjchem-959	41	4	nmr	nmr	NOUN
eurjchem-959	41	5	shielding	shielding	NOUN
eurjchem-959	41	6	tensors	tensor	NOUN
eurjchem-959	41	7	were	be	AUX
eurjchem-959	41	8	done	do	VERB
eurjchem-959	41	9	using	use	VERB
eurjchem-959	41	10	two	two	NUM
eurjchem-959	41	11	common	common	ADJ
eurjchem-959	41	12	procedures	procedure	NOUN
eurjchem-959	41	13	,	,	PUNCT
eurjchem-959	41	14	namely	namely	ADV
eurjchem-959	41	15	giao	giao	NOUN
eurjchem-959	41	16	and	and	CCONJ
eurjchem-959	41	17	csgt	csgt	NOUN
eurjchem-959	41	18	.	.	PUNCT
eurjchem-959	42	1	the	the	DET
eurjchem-959	42	2	obtained	obtain	VERB
eurjchem-959	42	3	shielding	shielding	NOUN
eurjchem-959	42	4	tensors	tensor	NOUN
eurjchem-959	42	5	were	be	AUX
eurjchem-959	42	6	referenced	reference	VERB
eurjchem-959	42	7	against	against	ADP
eurjchem-959	42	8	tetramethylsilane	tetramethylsilane	PROPN
eurjchem-959	42	9	(	(	PUNCT
eurjchem-959	42	10	tms	tms	PROPN
eurjchem-959	42	11	)	)	PUNCT
eurjchem-959	42	12	to	to	PART
eurjchem-959	42	13	yield	yield	VERB
eurjchem-959	42	14	relative	relative	ADJ
eurjchem-959	42	15	chemical	chemical	ADJ
eurjchem-959	42	16	shifts	shift	NOUN
eurjchem-959	42	17	{	{	PUNCT
eurjchem-959	42	18	δ	δ	PROPN
eurjchem-959	42	19	(	(	PUNCT
eurjchem-959	42	20	cal	cal	ADJ
eurjchem-959	42	21	)	)	PUNCT
eurjchem-959	42	22	=	=	SYM
eurjchem-959	42	23	δ	δ	PROPN
eurjchem-959	42	24	(	(	PUNCT
eurjchem-959	42	25	tms	tms	PROPN
eurjchem-959	42	26	,	,	PUNCT
eurjchem-959	42	27	calc	calc	NOUN
eurjchem-959	42	28	)	)	PUNCT
eurjchem-959	42	29	‐	‐	ADP
eurjchem-959	42	30	δ	δ	PROPN
eurjchem-959	42	31	iso	iso	NOUN
eurjchem-959	42	32	(	(	PUNCT
eurjchem-959	42	33	calc	calc	NOUN
eurjchem-959	42	34	)	)	PUNCT
eurjchem-959	42	35	}	}	PUNCT
eurjchem-959	43	1	[	[	X
eurjchem-959	43	2	38	38	NUM
eurjchem-959	43	3	]	]	PUNCT
eurjchem-959	43	4	.	.	PUNCT
eurjchem-959	44	1	calculations	calculation	NOUN
eurjchem-959	44	2	were	be	AUX
eurjchem-959	44	3	performed	perform	VERB
eurjchem-959	44	4	on	on	ADP
eurjchem-959	44	5	a	a	DET
eurjchem-959	44	6	pentium‐pc	pentium‐pc	NOUN
eurjchem-959	44	7	computer	computer	NOUN
eurjchem-959	44	8	with	with	ADP
eurjchem-959	44	9	a	a	DET
eurjchem-959	44	10	3200	3200	NUM
eurjchem-959	44	11	mhz	mhz	NOUN
eurjchem-959	44	12	processor	processor	NOUN
eurjchem-959	44	13	.	.	PUNCT
eurjchem-959	45	1	a	a	DET
eurjchem-959	45	2	starting	starting	NOUN
eurjchem-959	45	3	molecular‐	molecular‐	NOUN
eurjchem-959	45	4	mechanics	mechanic	NOUN
eurjchem-959	45	5	structure	structure	NOUN
eurjchem-959	45	6	for	for	ADP
eurjchem-959	45	7	the	the	DET
eurjchem-959	45	8	ab	ab	PROPN
eurjchem-959	45	9	initio	initio	PROPN
eurjchem-959	45	10	calculations	calculation	NOUN
eurjchem-959	45	11	was	be	AUX
eurjchem-959	45	12	obtained	obtain	VERB
eurjchem-959	45	13	using	use	VERB
eurjchem-959	45	14	the	the	DET
eurjchem-959	45	15	hyperchem	hyperchem	NOUN
eurjchem-959	45	16	5.02	5.02	NUM
eurjchem-959	45	17	program	program	NOUN
eurjchem-959	45	18	[	[	X
eurjchem-959	45	19	39	39	NUM
eurjchem-959	45	20	]	]	PUNCT
eurjchem-959	45	21	.	.	PUNCT
eurjchem-959	46	1	the	the	DET
eurjchem-959	46	2	experimental	experimental	ADJ
eurjchem-959	46	3	13c	13c	NOUN
eurjchem-959	46	4	nmr	nmr	NOUN
eurjchem-959	46	5	data	datum	NOUN
eurjchem-959	46	6	of	of	ADP
eurjchem-959	46	7	schiff	schiff	NOUN
eurjchem-959	46	8	base	base	NOUN
eurjchem-959	46	9	ligands	ligand	NOUN
eurjchem-959	46	10	derived	derive	VERB
eurjchem-959	46	11	from	from	ADP
eurjchem-959	46	12	a	a	DET
eurjchem-959	46	13	previous	previous	ADJ
eurjchem-959	46	14	paper	paper	NOUN
eurjchem-959	46	15	[	[	X
eurjchem-959	46	16	40	40	NUM
eurjchem-959	46	17	]	]	PUNCT
eurjchem-959	46	18	.	.	PUNCT
eurjchem-959	47	1	3	3	X
eurjchem-959	47	2	.	.	X
eurjchem-959	47	3	result	result	NOUN
eurjchem-959	47	4	and	and	CCONJ
eurjchem-959	47	5	discussion	discussion	NOUN
eurjchem-959	47	6	piperazine	piperazine	NOUN
eurjchem-959	47	7	is	be	AUX
eurjchem-959	47	8	a	a	DET
eurjchem-959	47	9	water	water	NOUN
eurjchem-959	47	10	soluble	soluble	ADJ
eurjchem-959	47	11	cyclic	cyclic	ADJ
eurjchem-959	47	12	diazine	diazine	NOUN
eurjchem-959	47	13	with	with	ADP
eurjchem-959	47	14	rigid	rigid	ADJ
eurjchem-959	47	15	preorganized	preorganize	VERB
eurjchem-959	47	16	cyclohexane	cyclohexane	NOUN
eurjchem-959	47	17	conformation	conformation	NOUN
eurjchem-959	47	18	[	[	X
eurjchem-959	47	19	41	41	NUM
eurjchem-959	47	20	]	]	PUNCT
eurjchem-959	47	21	.	.	PUNCT
eurjchem-959	48	1	as	as	ADP
eurjchem-959	48	2	an	an	DET
eurjchem-959	48	3	amine	amine	NOUN
eurjchem-959	48	4	,	,	PUNCT
eurjchem-959	48	5	piperazine	piperazine	NOUN
eurjchem-959	48	6	readily	readily	ADV
eurjchem-959	48	7	undergoes	undergo	VERB
eurjchem-959	48	8	nucleophilic	nucleophilic	ADJ
eurjchem-959	48	9	substitution	substitution	NOUN
eurjchem-959	48	10	reactions	reaction	NOUN
eurjchem-959	48	11	with	with	ADP
eurjchem-959	48	12	proper	proper	ADJ
eurjchem-959	48	13	halides	halide	NOUN
eurjchem-959	48	14	.	.	PUNCT
eurjchem-959	49	1	the	the	DET
eurjchem-959	49	2	so‐called	so‐calle	VERB
eurjchem-959	49	3	reinforced	reinforce	VERB
eurjchem-959	49	4	compounds	compound	NOUN
eurjchem-959	49	5	have	have	AUX
eurjchem-959	49	6	been	be	AUX
eurjchem-959	49	7	introduced	introduce	VERB
eurjchem-959	49	8	,	,	PUNCT
eurjchem-959	49	9	namely	namely	ADV
eurjchem-959	49	10	,	,	PUNCT
eurjchem-959	49	11	systems	system	NOUN
eurjchem-959	49	12	in	in	ADP
eurjchem-959	49	13	which	which	PRON
eurjchem-959	49	14	two	two	NUM
eurjchem-959	49	15	amine	amine	ADJ
eurjchem-959	49	16	groups	group	NOUN
eurjchem-959	49	17	are	be	AUX
eurjchem-959	49	18	linked	link	VERB
eurjchem-959	49	19	by	by	ADP
eurjchem-959	49	20	a	a	DET
eurjchem-959	49	21	further	further	ADJ
eurjchem-959	49	22	aliphatic	aliphatic	ADJ
eurjchem-959	49	23	chain	chain	NOUN
eurjchem-959	50	1	[	[	X
eurjchem-959	50	2	42	42	NUM
eurjchem-959	50	3	]	]	PUNCT
eurjchem-959	50	4	.	.	PUNCT
eurjchem-959	51	1	it	it	PRON
eurjchem-959	51	2	has	have	AUX
eurjchem-959	51	3	been	be	AUX
eurjchem-959	51	4	experimentally	experimentally	ADV
eurjchem-959	51	5	/	/	SYM
eurjchem-959	51	6	theoretically	theoretically	ADV
eurjchem-959	51	7	confirmed	confirm	VERB
eurjchem-959	51	8	that	that	SCONJ
eurjchem-959	51	9	the	the	DET
eurjchem-959	51	10	chair	chair	NOUN
eurjchem-959	51	11	conformation	conformation	NOUN
eurjchem-959	51	12	is	be	AUX
eurjchem-959	51	13	usually	usually	ADV
eurjchem-959	51	14	more	more	ADV
eurjchem-959	51	15	stable	stable	ADJ
eurjchem-959	51	16	than	than	ADP
eurjchem-959	51	17	boat	boat	NOUN
eurjchem-959	51	18	confor‐	confor‐	PROPN
eurjchem-959	51	19	mation	mation	PROPN
eurjchem-959	51	20	for	for	ADP
eurjchem-959	51	21	saturated	saturate	VERB
eurjchem-959	51	22	six‐membered	six‐membere	VERB
eurjchem-959	51	23	rings	ring	NOUN
eurjchem-959	52	1	[	[	X
eurjchem-959	52	2	43	43	NUM
eurjchem-959	52	3	]	]	PUNCT
eurjchem-959	52	4	.	.	PUNCT
eurjchem-959	53	1	in	in	ADP
eurjchem-959	53	2	particular	particular	ADJ
eurjchem-959	53	3	,	,	PUNCT
eurjchem-959	53	4	when	when	SCONJ
eurjchem-959	53	5	the	the	DET
eurjchem-959	53	6	ligand	ligand	NOUN
eurjchem-959	53	7	is	be	AUX
eurjchem-959	53	8	complexed	complexe	VERB
eurjchem-959	53	9	,	,	PUNCT
eurjchem-959	53	10	the	the	DET
eurjchem-959	53	11	piperazine	piperazine	ADJ
eurjchem-959	53	12	moiety	moiety	NOUN
eurjchem-959	53	13	should	should	AUX
eurjchem-959	53	14	exist	exist	VERB
eurjchem-959	53	15	as	as	ADP
eurjchem-959	53	16	a	a	DET
eurjchem-959	53	17	boat	boat	NOUN
eurjchem-959	53	18	conformer	conformer	NOUN
eurjchem-959	53	19	,	,	PUNCT
eurjchem-959	53	20	but	but	CCONJ
eurjchem-959	53	21	when	when	SCONJ
eurjchem-959	53	22	the	the	DET
eurjchem-959	53	23	ligand	ligand	NOUN
eurjchem-959	53	24	demetallates	demetallate	VERB
eurjchem-959	53	25	,	,	PUNCT
eurjchem-959	53	26	the	the	DET
eurjchem-959	53	27	piperazine	piperazine	NOUN
eurjchem-959	53	28	fragment	fragment	NOUN
eurjchem-959	53	29	assumes	assume	VERB
eurjchem-959	53	30	the	the	DET
eurjchem-959	53	31	thermodynamically	thermodynamically	ADV
eurjchem-959	53	32	more	more	ADV
eurjchem-959	53	33	favorable	favorable	ADJ
eurjchem-959	53	34	chair	chair	NOUN
eurjchem-959	53	35	conformation	conformation	NOUN
eurjchem-959	54	1	[	[	X
eurjchem-959	54	2	44	44	NUM
eurjchem-959	54	3	]	]	PUNCT
eurjchem-959	54	4	.	.	PUNCT
eurjchem-959	55	1	the	the	DET
eurjchem-959	55	2	standard	standard	ADJ
eurjchem-959	55	3	6‐31g(2d	6‐31g(2d	NUM
eurjchem-959	55	4	,	,	PUNCT
eurjchem-959	55	5	p	p	ADJ
eurjchem-959	55	6	)	)	PUNCT
eurjchem-959	55	7	basis	basis	NOUN
eurjchem-959	55	8	set	set	NOUN
eurjchem-959	55	9	was	be	AUX
eurjchem-959	55	10	used	use	VERB
eurjchem-959	55	11	for	for	ADP
eurjchem-959	55	12	geometry	geometry	NOUN
eurjchem-959	55	13	optimization	optimization	NOUN
eurjchem-959	55	14	and	and	CCONJ
eurjchem-959	55	15	vibrational	vibrational	ADJ
eurjchem-959	55	16	frequency	frequency	NOUN
eurjchem-959	55	17	analyses	analysis	NOUN
eurjchem-959	55	18	,	,	PUNCT
eurjchem-959	55	19	calculated	calculate	VERB
eurjchem-959	55	20	at	at	ADP
eurjchem-959	55	21	the	the	DET
eurjchem-959	55	22	same	same	ADJ
eurjchem-959	55	23	level	level	NOUN
eurjchem-959	55	24	of	of	ADP
eurjchem-959	55	25	theory	theory	NOUN
eurjchem-959	55	26	,	,	PUNCT
eurjchem-959	55	27	indicate	indicate	VERB
eurjchem-959	55	28	that	that	SCONJ
eurjchem-959	55	29	optimized	optimize	VERB
eurjchem-959	55	30	structures	structure	NOUN
eurjchem-959	55	31	are	be	AUX
eurjchem-959	55	32	at	at	ADP
eurjchem-959	55	33	the	the	DET
eurjchem-959	55	34	stationary	stationary	ADJ
eurjchem-959	55	35	points	point	NOUN
eurjchem-959	55	36	corresponding	correspond	VERB
eurjchem-959	55	37	to	to	ADP
eurjchem-959	55	38	local	local	ADJ
eurjchem-959	55	39	minima	minima	NOUN
eurjchem-959	55	40	without	without	ADP
eurjchem-959	55	41	any	any	DET
eurjchem-959	55	42	imaginary	imaginary	ADJ
eurjchem-959	55	43	frequencies	frequency	NOUN
eurjchem-959	55	44	(	(	PUNCT
eurjchem-959	55	45	figure	figure	NOUN
eurjchem-959	55	46	1‐3	1‐3	PROPN
eurjchem-959	55	47	)	)	PUNCT
eurjchem-959	55	48	.	.	PUNCT
eurjchem-959	56	1	the	the	DET
eurjchem-959	56	2	theoretical	theoretical	ADJ
eurjchem-959	56	3	calculations	calculation	NOUN
eurjchem-959	56	4	of	of	ADP
eurjchem-959	56	5	13c	13c	NOUN
eurjchem-959	56	6	nmr	nmr	NOUN
eurjchem-959	56	7	chemical	chemical	ADJ
eurjchem-959	56	8	shifts	shift	NOUN
eurjchem-959	56	9	for	for	ADP
eurjchem-959	56	10	eight	eight	NUM
eurjchem-959	56	11	schiff	schiff	NOUN
eurjchem-959	56	12	base	base	NOUN
eurjchem-959	56	13	ligands	ligand	NOUN
eurjchem-959	56	14	containing	contain	VERB
eurjchem-959	56	15	piperazine	piperazine	ADJ
eurjchem-959	56	16	moiety	moiety	NOUN
eurjchem-959	56	17	were	be	AUX
eurjchem-959	56	18	performed	perform	VERB
eurjchem-959	56	19	with	with	ADP
eurjchem-959	56	20	giao	giao	NOUN
eurjchem-959	56	21	and	and	CCONJ
eurjchem-959	56	22	csgt	csgt	NOUN
eurjchem-959	56	23	models	model	NOUN
eurjchem-959	56	24	,	,	PUNCT
eurjchem-959	56	25	through	through	ADP
eurjchem-959	56	26	hf	hf	NOUN
eurjchem-959	56	27	and	and	CCONJ
eurjchem-959	56	28	b3lyp	b3lyp	NUM
eurjchem-959	56	29	level	level	NOUN
eurjchem-959	56	30	of	of	ADP
eurjchem-959	56	31	theory	theory	NOUN
eurjchem-959	56	32	applying	apply	VERB
eurjchem-959	56	33	two	two	NUM
eurjchem-959	56	34	different	different	ADJ
eurjchem-959	56	35	basis	basis	NOUN
eurjchem-959	56	36	sets	set	NOUN
eurjchem-959	56	37	.	.	PUNCT
eurjchem-959	57	1	the	the	DET
eurjchem-959	57	2	computed	compute	VERB
eurjchem-959	57	3	13c	13c	NOUN
eurjchem-959	57	4	nmr	nmr	NOUN
eurjchem-959	57	5	chemical	chemical	ADJ
eurjchem-959	57	6	shifts	shift	NOUN
eurjchem-959	57	7	at	at	ADP
eurjchem-959	57	8	6‐31g(2d	6‐31g(2d	NUM
eurjchem-959	57	9	,	,	PUNCT
eurjchem-959	57	10	p	p	NOUN
eurjchem-959	57	11	)	)	PUNCT
eurjchem-959	57	12	and	and	CCONJ
eurjchem-959	57	13	6‐311++g(d	6‐311++g(d	NUM
eurjchem-959	57	14	,	,	PUNCT
eurjchem-959	57	15	p	p	NOUN
eurjchem-959	57	16	)	)	PUNCT
eurjchem-959	57	17	levels	level	NOUN
eurjchem-959	57	18	of	of	ADP
eurjchem-959	57	19	theory	theory	NOUN
eurjchem-959	57	20	in	in	ADP
eurjchem-959	57	21	comparison	comparison	NOUN
eurjchem-959	57	22	with	with	ADP
eurjchem-959	57	23	experi‐	experi‐	PROPN
eurjchem-959	57	24	mental	mental	ADJ
eurjchem-959	57	25	data	datum	NOUN
eurjchem-959	57	26	for	for	ADP
eurjchem-959	57	27	all	all	DET
eurjchem-959	57	28	schiff	schiff	NOUN
eurjchem-959	57	29	base	base	NOUN
eurjchem-959	57	30	ligands	ligand	NOUN
eurjchem-959	57	31	are	be	AUX
eurjchem-959	57	32	given	give	VERB
eurjchem-959	57	33	in	in	ADP
eurjchem-959	57	34	tables	table	NOUN
eurjchem-959	57	35	1‐8	1‐8	NUM
eurjchem-959	57	36	.	.	PUNCT
eurjchem-959	58	1	it	it	PRON
eurjchem-959	58	2	is	be	AUX
eurjchem-959	58	3	clear	clear	ADJ
eurjchem-959	58	4	that	that	SCONJ
eurjchem-959	58	5	the	the	DET
eurjchem-959	58	6	results	result	NOUN
eurjchem-959	58	7	of	of	ADP
eurjchem-959	58	8	the	the	DET
eurjchem-959	58	9	b3lyp	b3lyp	PROPN
eurjchem-959	58	10	method	method	NOUN
eurjchem-959	58	11	are	be	AUX
eurjchem-959	58	12	in	in	ADP
eurjchem-959	58	13	a	a	DET
eurjchem-959	58	14	better	well	ADJ
eurjchem-959	58	15	agreement	agreement	NOUN
eurjchem-959	58	16	with	with	ADP
eurjchem-959	58	17	experimental	experimental	ADJ
eurjchem-959	58	18	values	value	NOUN
eurjchem-959	58	19	in	in	ADP
eurjchem-959	58	20	l3	l3	PROPN
eurjchem-959	58	21	,	,	PUNCT
eurjchem-959	58	22	l6	l6	PROPN
eurjchem-959	58	23	and	and	CCONJ
eurjchem-959	58	24	l8	l8	PROPN
eurjchem-959	58	25	and	and	CCONJ
eurjchem-959	58	26	hf	hf	PROPN
eurjchem-959	58	27	method	method	NOUN
eurjchem-959	58	28	have	have	VERB
eurjchem-959	58	29	good	good	ADJ
eurjchem-959	58	30	agreement	agreement	NOUN
eurjchem-959	58	31	with	with	ADP
eurjchem-959	58	32	experimental	experimental	ADJ
eurjchem-959	58	33	data	datum	NOUN
eurjchem-959	58	34	in	in	ADP
eurjchem-959	58	35	l1	l1	PROPN
eurjchem-959	58	36	,	,	PUNCT
eurjchem-959	58	37	l2	l2	NOUN
eurjchem-959	58	38	and	and	CCONJ
eurjchem-959	58	39	l5	l5	PROPN
eurjchem-959	58	40	.	.	PUNCT
eurjchem-959	59	1	in	in	ADP
eurjchem-959	59	2	l3	l3	PROPN
eurjchem-959	59	3	and	and	CCONJ
eurjchem-959	59	4	l8	l8	PROPN
eurjchem-959	59	5	with	with	ADP
eurjchem-959	59	6	giao	giao	PROPN
eurjchem-959	59	7	,	,	PUNCT
eurjchem-959	59	8	b3lyp	b3lyp	X
eurjchem-959	59	9	is	be	AUX
eurjchem-959	59	10	better	well	ADJ
eurjchem-959	59	11	and	and	CCONJ
eurjchem-959	59	12	with	with	ADP
eurjchem-959	59	13	csgt	csgt	NOUN
eurjchem-959	59	14	,	,	PUNCT
eurjchem-959	59	15	hf	hf	PROPN
eurjchem-959	59	16	is	be	AUX
eurjchem-959	59	17	better	well	ADJ
eurjchem-959	59	18	.	.	PUNCT
eurjchem-959	60	1	346	346	NUM
eurjchem-959	60	2	rezaeivala	rezaeivala	NOUN
eurjchem-959	60	3	and	and	CCONJ
eurjchem-959	60	4	daftari	daftari	PROPN
eurjchem-959	60	5	/	/	SYM
eurjchem-959	60	6	european	european	PROPN
eurjchem-959	60	7	journal	journal	PROPN
eurjchem-959	60	8	of	of	ADP
eurjchem-959	60	9	chemistry	chemistry	NOUN
eurjchem-959	60	10	5	5	NUM
eurjchem-959	60	11	(	(	PUNCT
eurjchem-959	60	12	2	2	NUM
eurjchem-959	60	13	)	)	PUNCT
eurjchem-959	60	14	(	(	PUNCT
eurjchem-959	60	15	2014	2014	NUM
eurjchem-959	60	16	)	)	PUNCT
eurjchem-959	60	17	343‐350	343‐350	PROPN
eurjchem-959	60	18	l7	l7	PROPN
eurjchem-959	60	19	l8	l8	PROPN
eurjchem-959	60	20	figure	figure	NOUN
eurjchem-959	60	21	3	3	NUM
eurjchem-959	60	22	.	.	NOUN
eurjchem-959	60	23	b3lyp/6‐31g(2d	b3lyp/6‐31g(2d	NUM
eurjchem-959	60	24	,	,	PUNCT
eurjchem-959	60	25	p	p	NOUN
eurjchem-959	60	26	)	)	PUNCT
eurjchem-959	60	27	geometry	geometry	NOUN
eurjchem-959	60	28	optimized	optimize	VERB
eurjchem-959	60	29	structure	structure	NOUN
eurjchem-959	60	30	of	of	ADP
eurjchem-959	60	31	l7	l7	PROPN
eurjchem-959	60	32	and	and	CCONJ
eurjchem-959	60	33	l8	l8	PROPN
eurjchem-959	60	34	.	.	PUNCT
eurjchem-959	60	35	table	table	NOUN
eurjchem-959	60	36	1	1	NUM
eurjchem-959	60	37	.	.	PUNCT
eurjchem-959	60	38	comparison	comparison	NOUN
eurjchem-959	60	39	between	between	ADP
eurjchem-959	60	40	experimental	experimental	ADJ
eurjchem-959	60	41	and	and	CCONJ
eurjchem-959	60	42	calculated	calculated	ADJ
eurjchem-959	60	43	chemical	chemical	ADJ
eurjchem-959	60	44	shifts	shift	NOUN
eurjchem-959	60	45	(	(	PUNCT
eurjchem-959	60	46	ppm	ppm	NOUN
eurjchem-959	60	47	)	)	PUNCT
eurjchem-959	60	48	for	for	ADP
eurjchem-959	60	49	l1	l1	PROPN
eurjchem-959	60	50	.	.	PUNCT
eurjchem-959	61	1	atoms	atom	NOUN
eurjchem-959	61	2	giao	giao	VERB
eurjchem-959	61	3	csgt	csgt	NOUN
eurjchem-959	61	4	experimental	experimental	PROPN
eurjchem-959	61	5	hf	hf	PROPN
eurjchem-959	61	6	b3lyp	b3lyp	PROPN
eurjchem-959	61	7	hf	hf	PROPN
eurjchem-959	61	8	b3lyp	b3lyp	PROPN
eurjchem-959	62	1	c1	c1	PROPN
eurjchem-959	62	2	111.0	111.0	NUM
eurjchem-959	62	3	a	a	DET
eurjchem-959	62	4	110.6	110.6	NUM
eurjchem-959	62	5	113.4	113.4	NUM
eurjchem-959	62	6	110.7	110.7	NUM
eurjchem-959	62	7	117.0	117.0	NUM
eurjchem-959	62	8	116.3	116.3	NUM
eurjchem-959	62	9	b	b	NUM
eurjchem-959	62	10	117.4	117.4	NUM
eurjchem-959	62	11	112.3	112.3	NUM
eurjchem-959	62	12	113.3	113.3	NUM
eurjchem-959	62	13	c2	c2	PROPN
eurjchem-959	62	14	134.6	134.6	NUM
eurjchem-959	62	15	126.8	126.8	NUM
eurjchem-959	62	16	135.6	135.6	NUM
eurjchem-959	62	17	126.0	126.0	NUM
eurjchem-959	62	18	118.7	118.7	NUM
eurjchem-959	62	19	142.2	142.2	NUM
eurjchem-959	62	20	136.7	136.7	NUM
eurjchem-959	62	21	138.9	138.9	NUM
eurjchem-959	62	22	133.6	133.6	NUM
eurjchem-959	62	23	c3	c3	NOUN
eurjchem-959	62	24	154.7	154.7	NUM
eurjchem-959	62	25	151.5	151.5	NUM
eurjchem-959	62	26	158.6	158.6	NUM
eurjchem-959	62	27	153.6	153.6	NUM
eurjchem-959	62	28	161.1	161.1	NUM
eurjchem-959	62	29	163.8	163.8	NUM
eurjchem-959	62	30	163.5	163.5	NUM
eurjchem-959	62	31	158.9	158.9	NUM
eurjchem-959	62	32	158.1	158.1	NUM
eurjchem-959	62	33	c5	c5	PROPN
eurjchem-959	62	34	118.2	118.2	NUM
eurjchem-959	62	35	117.0	117.0	NUM
eurjchem-959	62	36	119.9	119.9	NUM
eurjchem-959	62	37	116.5	116.5	NUM
eurjchem-959	62	38	113.3	113.3	NUM
eurjchem-959	62	39	124.7	124.7	NUM
eurjchem-959	62	40	125.6	125.6	NUM
eurjchem-959	62	41	122.0	122.0	NUM
eurjchem-959	62	42	122.8	122.8	NUM
eurjchem-959	62	43	c6	c6	PROPN
eurjchem-959	62	44	120.3	120.3	NUM
eurjchem-959	62	45	120.0	120.0	NUM
eurjchem-959	62	46	122.6	122.6	NUM
eurjchem-959	62	47	120.4	120.4	NUM
eurjchem-959	62	48	118.6	118.6	NUM
eurjchem-959	62	49	127.1	127.1	NUM
eurjchem-959	62	50	129.2	129.2	NUM
eurjchem-959	62	51	121.7	121.7	NUM
eurjchem-959	62	52	123.1	123.1	NUM
eurjchem-959	62	53	c9	c9	NOUN
eurjchem-959	62	54	134.0	134.0	NUM
eurjchem-959	62	55	125.1	125.1	NUM
eurjchem-959	62	56	135.1	135.1	NUM
eurjchem-959	62	57	124.6	124.6	NUM
eurjchem-959	62	58	132.3	132.3	NUM
eurjchem-959	62	59	141.7	141.7	NUM
eurjchem-959	62	60	134.9	134.9	NUM
eurjchem-959	62	61	136.5	136.5	NUM
eurjchem-959	62	62	130.2	130.2	NUM
eurjchem-959	62	63	c10	c10	VERB
eurjchem-959	62	64	156.1	156.1	NUM
eurjchem-959	62	65	150.0	150.0	NUM
eurjchem-959	62	66	158.6	158.6	NUM
eurjchem-959	62	67	151.1	151.1	NUM
eurjchem-959	62	68	165.8	165.8	NUM
eurjchem-959	62	69	163.2	163.2	NUM
eurjchem-959	62	70	159.5	159.5	NUM
eurjchem-959	62	71	159.0	159.0	NUM
eurjchem-959	62	72	155.4	155.4	NUM
eurjchem-959	62	73	c16	c16	PROPN
eurjchem-959	63	1	56.9	56.9	NUM
eurjchem-959	63	2	63.3	63.3	NUM
eurjchem-959	63	3	59.2	59.2	NUM
eurjchem-959	63	4	65.9	65.9	NUM
eurjchem-959	63	5	58.5	58.5	NUM
eurjchem-959	63	6	59.8	59.8	NUM
eurjchem-959	63	7	68.3	68.3	NUM
eurjchem-959	63	8	57.6	57.6	NUM
eurjchem-959	63	9	66.2	66.2	NUM
eurjchem-959	63	10	c17	c17	NOUN
eurjchem-959	63	11	50.4	50.4	NUM
eurjchem-959	63	12	55.4	55.4	NUM
eurjchem-959	63	13	52.2	52.2	NUM
eurjchem-959	63	14	57.7	57.7	NUM
eurjchem-959	63	15	56.8	56.8	NUM
eurjchem-959	63	16	52.9	52.9	NUM
eurjchem-959	63	17	59.9	59.9	NUM
eurjchem-959	63	18	51.1	51.1	NUM
eurjchem-959	63	19	58.2	58.2	NUM
eurjchem-959	63	20	c23	c23	PROPN
eurjchem-959	63	21	49.1	49.1	NUM
eurjchem-959	63	22	55.1	55.1	NUM
eurjchem-959	63	23	50.8	50.8	NUM
eurjchem-959	63	24	57.0	57.0	NUM
eurjchem-959	63	25	53.1	53.1	NUM
eurjchem-959	63	26	51.7	51.7	NUM
eurjchem-959	63	27	59.7	59.7	NUM
eurjchem-959	63	28	50.4	50.4	NUM
eurjchem-959	63	29	58.4	58.4	NUM
eurjchem-959	63	30	c24	c24	NOUN
eurjchem-959	63	31	43.6	43.6	NUM
eurjchem-959	63	32	48.8	48.8	NUM
eurjchem-959	63	33	45.5	45.5	NUM
eurjchem-959	63	34	50.9	50.9	NUM
eurjchem-959	63	35	53.1	53.1	NUM
eurjchem-959	63	36	45.7	45.7	NUM
eurjchem-959	63	37	52.7	52.7	NUM
eurjchem-959	63	38	44.4	44.4	NUM
eurjchem-959	63	39	51.3	51.3	NUM
eurjchem-959	63	40	c25	c25	PROPN
eurjchem-959	63	41	42.7	42.7	NUM
eurjchem-959	63	42	47.1	47.1	NUM
eurjchem-959	63	43	44.5	44.5	NUM
eurjchem-959	63	44	49.3	49.3	NUM
eurjchem-959	63	45	53.1	53.1	NUM
eurjchem-959	63	46	44.5	44.5	NUM
eurjchem-959	63	47	50.3	50.3	NUM
eurjchem-959	63	48	43.5	43.5	NUM
eurjchem-959	63	49	49.5	49.5	NUM
eurjchem-959	63	50	c26	c26	NOUN
eurjchem-959	63	51	44.2	44.2	NUM
eurjchem-959	63	52	48.0	48.0	NUM
eurjchem-959	63	53	46.0	46.0	NUM
eurjchem-959	63	54	50.1	50.1	NUM
eurjchem-959	63	55	53.1	53.1	NUM
eurjchem-959	63	56	46.1	46.1	NUM
eurjchem-959	63	57	51.3	51.3	NUM
eurjchem-959	63	58	44.9	44.9	NUM
eurjchem-959	63	59	50.2	50.2	NUM
eurjchem-959	63	60	c36	c36	NOUN
eurjchem-959	63	61	53.3	53.3	NUM
eurjchem-959	63	62	59.6	59.6	NUM
eurjchem-959	63	63	55.39	55.39	NUM
eurjchem-959	63	64	61.8	61.8	NUM
eurjchem-959	63	65	56.8	56.8	NUM
eurjchem-959	63	66	55.5	55.5	NUM
eurjchem-959	63	67	63.8	63.8	NUM
eurjchem-959	63	68	53.48	53.48	NUM
eurjchem-959	63	69	61.8	61.8	NUM
eurjchem-959	63	70	c37	c37	NOUN
eurjchem-959	63	71	47.0	47.0	NUM
eurjchem-959	63	72	51.9	51.9	NUM
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eurjchem-959	63	74	54.7	54.7	NUM
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eurjchem-959	63	76	48	48	NUM
eurjchem-959	63	77	.	.	PUNCT
eurjchem-959	64	1	8	8	NUM
eurjchem-959	65	1	55.5	55.5	NUM
eurjchem-959	65	2	47.0	47.0	NUM
eurjchem-959	65	3	53.5	53.5	NUM
eurjchem-959	65	4	c43	c43	NOUN
eurjchem-959	65	5	159.4	159.4	NUM
eurjchem-959	65	6	155.6	155.6	NUM
eurjchem-959	65	7	162.8	162.8	NUM
eurjchem-959	65	8	157.9	157.9	NUM
eurjchem-959	65	9	165.8	165.8	NUM
eurjchem-959	65	10	167.1	167.1	NUM
eurjchem-959	65	11	166.2	166.2	NUM
eurjchem-959	65	12	162.7	162.7	NUM
eurjchem-959	65	13	162.0	162.0	NUM
eurjchem-959	65	14	c44	c44	NOUN
eurjchem-959	65	15	118.7	118.7	NUM
eurjchem-959	65	16	118.9	118.9	NUM
eurjchem-959	65	17	121.9	121.9	NUM
eurjchem-959	65	18	120.3	120.3	NUM
eurjchem-959	65	19	118.6	118.6	NUM
eurjchem-959	65	20	125.6	125.6	NUM
eurjchem-959	65	21	127.8	127.8	NUM
eurjchem-959	65	22	120.3	120.3	NUM
eurjchem-959	65	23	121.7	121.7	NUM
eurjchem-959	65	24	c46	c46	NOUN
eurjchem-959	65	25	131.9	131.9	NUM
eurjchem-959	65	26	124.9	124.9	NUM
eurjchem-959	65	27	133.2	133.2	NUM
eurjchem-959	65	28	124.5	124.5	NUM
eurjchem-959	65	29	132.3	132.3	NUM
eurjchem-959	65	30	139.8	139.8	NUM
eurjchem-959	65	31	134.9	134.9	NUM
eurjchem-959	65	32	135.5	135.5	NUM
eurjchem-959	65	33	130.9	130.9	NUM
eurjchem-959	65	34	c47	c47	NOUN
eurjchem-959	65	35	152.4	152.4	NUM
eurjchem-959	65	36	148.9	148.9	NUM
eurjchem-959	65	37	156.3	156.3	NUM
eurjchem-959	65	38	150.7	150.7	NUM
eurjchem-959	65	39	161.1	161.1	NUM
eurjchem-959	65	40	160.9	160.9	NUM
eurjchem-959	65	41	160.3	160.3	NUM
eurjchem-959	65	42	156.2	156.2	NUM
eurjchem-959	65	43	154.8	154.8	NUM
eurjchem-959	65	44	c48	c48	NOUN
eurjchem-959	65	45	118.4	118.4	NUM
eurjchem-959	65	46	116.0	116.0	NUM
eurjchem-959	65	47	120.2	120.2	NUM
eurjchem-959	65	48	116.1	116.1	NUM
eurjchem-959	65	49	131.3	131.3	NUM
eurjchem-959	65	50	125.2	125.2	NUM
eurjchem-959	65	51	124.9	124.9	NUM
eurjchem-959	65	52	122.5	122.5	NUM
eurjchem-959	65	53	122.5	122.5	NUM
eurjchem-959	65	54	c49	c49	NOUN
eurjchem-959	65	55	114.7	114.7	NUM
eurjchem-959	65	56	111.5	111.5	NUM
eurjchem-959	65	57	116.5	116.5	NUM
eurjchem-959	65	58	111.3	111.3	NUM
eurjchem-959	65	59	117.0	117.0	NUM
eurjchem-959	65	60	121.8	121.8	NUM
eurjchem-959	65	61	120.4	120.4	NUM
eurjchem-959	65	62	117.4	117.4	NUM
eurjchem-959	65	63	116.0	116.0	NUM
eurjchem-959	65	64	c52	c52	VERB
eurjchem-959	65	65	133.7	133.7	NUM
eurjchem-959	65	66	126.4	126.4	NUM
eurjchem-959	65	67	134.6	134.6	NUM
eurjchem-959	65	68	125.6	125.6	NUM
eurjchem-959	65	69	118.7	118.7	NUM
eurjchem-959	65	70	a	a	DET
eurjchem-959	65	71	computed	compute	VERB
eurjchem-959	65	72	data	datum	NOUN
eurjchem-959	65	73	at	at	ADP
eurjchem-959	65	74	6‐31g(2d	6‐31g(2d	NUM
eurjchem-959	65	75	,	,	PUNCT
eurjchem-959	65	76	p	p	NOUN
eurjchem-959	65	77	)	)	PUNCT
eurjchem-959	65	78	for	for	ADP
eurjchem-959	65	79	all	all	DET
eurjchem-959	65	80	atoms	atom	NOUN
eurjchem-959	65	81	.	.	PUNCT
eurjchem-959	66	1	b	b	NUM
eurjchem-959	66	2	computed	compute	VERB
eurjchem-959	66	3	data	datum	NOUN
eurjchem-959	66	4	at	at	ADP
eurjchem-959	66	5	6‐311++g(d	6‐311++g(d	NUM
eurjchem-959	66	6	,	,	PUNCT
eurjchem-959	66	7	p	p	NOUN
eurjchem-959	66	8	)	)	PUNCT
eurjchem-959	66	9	for	for	ADP
eurjchem-959	66	10	all	all	DET
eurjchem-959	66	11	atoms	atom	NOUN
eurjchem-959	66	12	.	.	PUNCT
eurjchem-959	67	1	table	table	NOUN
eurjchem-959	67	2	2	2	NUM
eurjchem-959	67	3	.	.	PUNCT
eurjchem-959	67	4	comparison	comparison	NOUN
eurjchem-959	67	5	between	between	ADP
eurjchem-959	67	6	experimental	experimental	ADJ
eurjchem-959	67	7	and	and	CCONJ
eurjchem-959	67	8	calculated	calculated	ADJ
eurjchem-959	67	9	chemical	chemical	ADJ
eurjchem-959	67	10	shifts	shift	NOUN
eurjchem-959	67	11	(	(	PUNCT
eurjchem-959	67	12	ppm	ppm	NOUN
eurjchem-959	67	13	)	)	PUNCT
eurjchem-959	67	14	of	of	ADP
eurjchem-959	67	15	l2	l2	NOUN
eurjchem-959	67	16	.	.	PUNCT
eurjchem-959	68	1	atoms	atom	NOUN
eurjchem-959	68	2	giao	giao	VERB
eurjchem-959	68	3	csgt	csgt	NOUN
eurjchem-959	68	4	experimental	experimental	PROPN
eurjchem-959	68	5	hf	hf	PROPN
eurjchem-959	68	6	b3lyp	b3lyp	PROPN
eurjchem-959	68	7	hf	hf	PROPN
eurjchem-959	68	8	b3lyp	b3lyp	PROPN
eurjchem-959	69	1	c1	c1	PROPN
eurjchem-959	69	2	112.1	112.1	NUM
eurjchem-959	69	3	a	a	PRON
eurjchem-959	69	4	111.5	111.5	NUM
eurjchem-959	69	5	114.6	114.6	NUM
eurjchem-959	69	6	112.1	112.1	NUM
eurjchem-959	69	7	109.9	109.9	NUM
eurjchem-959	69	8	117.3	117.3	NUM
eurjchem-959	69	9	b	b	NOUN
eurjchem-959	69	10	118.3	118.3	NUM
eurjchem-959	69	11	113.2	113.2	NUM
eurjchem-959	69	12	c2	c2	PROPN
eurjchem-959	69	13	137.9	137.9	NUM
eurjchem-959	69	14	129.8	129.8	NUM
eurjchem-959	69	15	139.4	139.4	NUM
eurjchem-959	69	16	129.9	129.9	NUM
eurjchem-959	69	17	134.9	134.9	NUM
eurjchem-959	69	18	145.7	145.7	NUM
eurjchem-959	69	19	139.7	139.7	NUM
eurjchem-959	69	20	140.4	140.4	NUM
eurjchem-959	69	21	c3	c3	NOUN
eurjchem-959	69	22	154.4	154.4	NUM
eurjchem-959	69	23	150.7	150.7	NUM
eurjchem-959	69	24	158.6	158.6	NUM
eurjchem-959	69	25	153.2	153.2	NUM
eurjchem-959	69	26	160.4	160.4	NUM
eurjchem-959	69	27	163.2	163.2	NUM
eurjchem-959	69	28	162.3	162.3	NUM
eurjchem-959	69	29	158.3	158.3	NUM
eurjchem-959	69	30	c5	c5	PROPN
eurjchem-959	69	31	123.7	123.7	NUM
eurjchem-959	69	32	128.4	128.4	NUM
eurjchem-959	69	33	125.9	125.9	NUM
eurjchem-959	69	34	128.3	128.3	NUM
eurjchem-959	69	35	120.1	120.1	NUM
eurjchem-959	69	36	130.4	130.4	NUM
eurjchem-959	69	37	137.6	137.6	NUM
eurjchem-959	69	38	129.2	129.2	NUM
eurjchem-959	69	39	c6	c6	PROPN
eurjchem-959	69	40	121.8	121.8	NUM
eurjchem-959	69	41	121.7	121.7	NUM
eurjchem-959	69	42	124.3	124.3	NUM
eurjchem-959	69	43	122.4	122.4	NUM
eurjchem-959	69	44	119.9	119.9	NUM
eurjchem-959	69	45	128.3	128.3	NUM
eurjchem-959	69	46	130.6	130.6	NUM
eurjchem-959	69	47	123.1	123.1	NUM
eurjchem-959	69	48	c9	c9	NOUN
eurjchem-959	69	49	136.6	136.6	NUM
eurjchem-959	69	50	127.7	127.7	NUM
eurjchem-959	69	51	138.3	138.3	NUM
eurjchem-959	69	52	128.2	128.2	NUM
eurjchem-959	69	53	134.9	134.9	NUM
eurjchem-959	69	54	144.3	144.3	NUM
eurjchem-959	69	55	137.3	137.3	NUM
eurjchem-959	69	56	137.1	137.1	NUM
eurjchem-959	69	57	c10	c10	VERB
eurjchem-959	69	58	155.3	155.3	NUM
eurjchem-959	69	59	149.6	149.6	NUM
eurjchem-959	69	60	157.8	157.8	NUM
eurjchem-959	69	61	150.6	150.6	NUM
eurjchem-959	69	62	164.4	164.4	NUM
eurjchem-959	69	63	162.4	162.4	NUM
eurjchem-959	69	64	159.2	159.2	NUM
eurjchem-959	69	65	158.1	158.1	NUM
eurjchem-959	69	66	c16	c16	PROPN
eurjchem-959	69	67	56.9	56.9	NUM
eurjchem-959	69	68	63.2	63.2	NUM
eurjchem-959	69	69	59.1	59.1	NUM
eurjchem-959	69	70	65.8	65.8	NUM
eurjchem-959	69	71	58.4	58.4	NUM
eurjchem-959	69	72	59.7	59.7	NUM
eurjchem-959	69	73	68.1	68.1	NUM
eurjchem-959	69	74	57.3	57.3	NUM
eurjchem-959	69	75	c17	c17	NOUN
eurjchem-959	69	76	50.4	50.4	NUM
eurjchem-959	69	77	55.3	55.3	NUM
eurjchem-959	69	78	52.3	52.3	NUM
eurjchem-959	69	79	57.9	57.9	NUM
eurjchem-959	69	80	56.8	56.8	NUM
eurjchem-959	69	81	52.8	52.8	NUM
eurjchem-959	69	82	59.8	59.8	NUM
eurjchem-959	69	83	51.1	51.1	NUM
eurjchem-959	69	84	c23	c23	NOUN
eurjchem-959	69	85	48.9	48.9	NUM
eurjchem-959	69	86	54.9	54.9	NUM
eurjchem-959	69	87	50.5	50.5	NUM
eurjchem-959	69	88	57.0	57.0	NUM
eurjchem-959	69	89	53.3	53.3	NUM
eurjchem-959	69	90	51.3	51.3	NUM
eurjchem-959	69	91	59.6	59.6	NUM
eurjchem-959	69	92	49	49	NUM
eurjchem-959	69	93	.	.	PUNCT
eurjchem-959	70	1	8	8	NUM
eurjchem-959	70	2	c24	c24	NOUN
eurjchem-959	70	3	43.3	43.3	NUM
eurjchem-959	70	4	49.6	49.6	NUM
eurjchem-959	70	5	44.8	44.8	NUM
eurjchem-959	70	6	51.3	51.3	NUM
eurjchem-959	70	7	53.3	53.3	NUM
eurjchem-959	70	8	45.1	45.1	NUM
eurjchem-959	70	9	53.2	53.2	NUM
eurjchem-959	70	10	43.6	43.6	NUM
eurjchem-959	70	11	c25	c25	PROPN
eurjchem-959	70	12	40.8	40.8	NUM
eurjchem-959	70	13	45.2	45.2	NUM
eurjchem-959	70	14	42.9	42.9	NUM
eurjchem-959	70	15	47.4	47.4	NUM
eurjchem-959	70	16	53.3	53.3	NUM
eurjchem-959	70	17	42.3	42.3	NUM
eurjchem-959	70	18	47.9	47.9	NUM
eurjchem-959	70	19	41.3	41.3	NUM
eurjchem-959	70	20	c26	c26	NOUN
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eurjchem-959	72	54	.	.	PUNCT
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eurjchem-959	72	59	160.4	160.4	NUM
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eurjchem-959	72	81	c52	c52	VERB
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eurjchem-959	72	83	.	.	PUNCT
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eurjchem-959	73	20	.	.	PUNCT
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eurjchem-959	74	3	data	datum	NOUN
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eurjchem-959	74	5	6‐311++g(d	6‐311++g(d	NUM
eurjchem-959	74	6	,	,	PUNCT
eurjchem-959	74	7	p	p	NOUN
eurjchem-959	74	8	)	)	PUNCT
eurjchem-959	74	9	for	for	ADP
eurjchem-959	74	10	all	all	DET
eurjchem-959	74	11	atoms	atom	NOUN
eurjchem-959	74	12	.	.	PUNCT
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eurjchem-959	75	2	and	and	CCONJ
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eurjchem-959	75	9	5	5	NUM
eurjchem-959	75	10	(	(	PUNCT
eurjchem-959	75	11	2	2	NUM
eurjchem-959	75	12	)	)	PUNCT
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eurjchem-959	75	14	2014	2014	NUM
eurjchem-959	75	15	)	)	PUNCT
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eurjchem-959	75	28	(	(	PUNCT
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eurjchem-959	75	30	)	)	PUNCT
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eurjchem-959	77	1	c1	c1	PROPN
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eurjchem-959	77	3	a	a	DET
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eurjchem-959	77	6	.	.	NOUN
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eurjchem-959	77	11	b	b	PROPN
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eurjchem-959	77	14	.	.	NOUN
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eurjchem-959	77	17	c2	c2	PROPN
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eurjchem-959	77	21	126.8	126.8	NUM
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eurjchem-959	77	24	127.0	127.0	NUM
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eurjchem-959	77	27	.	.	PUNCT
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eurjchem-959	78	9	.	.	PUNCT
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eurjchem-959	78	15	153	153	NUM
eurjchem-959	78	16	.	.	SYM
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eurjchem-959	78	27	43.5	43.5	NUM
eurjchem-959	78	28	c5	c5	PROPN
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eurjchem-959	78	37	135.7	135.7	NUM
eurjchem-959	78	38	c6	c6	PROPN
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eurjchem-959	78	43	.	.	PUNCT
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eurjchem-959	79	25	29.6	29.6	NUM
eurjchem-959	79	26	c10	c10	VERB
eurjchem-959	79	27	32.5	32.5	NUM
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eurjchem-959	79	30	34.2	34.2	NUM
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eurjchem-959	79	32	34.2	34.2	NUM
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eurjchem-959	79	48	.	.	PUNCT
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eurjchem-959	80	31	.	.	PUNCT
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eurjchem-959	80	125	57.1	57.1	NUM
eurjchem-959	80	126	56.2	56.2	NUM
eurjchem-959	80	127	64.5	64.5	NUM
eurjchem-959	80	128	55.3	55.3	NUM
eurjchem-959	80	129	61.6	61.6	NUM
eurjchem-959	80	130	c61	c61	PROPN
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eurjchem-959	80	132	57.7	57.7	NUM
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eurjchem-959	80	137	62.4	62.4	NUM
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eurjchem-959	80	139	60.2	60.2	NUM
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eurjchem-959	80	152	.	.	PUNCT
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eurjchem-959	81	8	127.5	127.5	NUM
eurjchem-959	81	9	124.0	124.0	NUM
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eurjchem-959	81	16	137.5	137.5	NUM
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eurjchem-959	81	28	154.4	154.4	NUM
eurjchem-959	81	29	151.0	151.0	NUM
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eurjchem-959	81	46	133.1	133.1	NUM
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eurjchem-959	81	52	123.5	123.5	NUM
eurjchem-959	81	53	133.0	133.0	NUM
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eurjchem-959	81	56	137.0	137.0	NUM
eurjchem-959	81	57	133.1	133.1	NUM
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eurjchem-959	81	59	125.4	125.4	NUM
eurjchem-959	81	60	c77	c77	NOUN
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eurjchem-959	81	79	43.6	43.6	NUM
eurjchem-959	81	80	c80	c80	NOUN
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eurjchem-959	81	85	29.1	29.1	NUM
eurjchem-959	81	86	32.0	32.0	NUM
eurjchem-959	81	87	34.4	34.4	NUM
eurjchem-959	81	88	30.2	30.2	NUM
eurjchem-959	81	89	31.9	31.9	NUM
eurjchem-959	81	90	c81	c81	ADJ
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eurjchem-959	81	92	29.1	29.1	NUM
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eurjchem-959	81	94	29.3	29.3	NUM
eurjchem-959	81	95	29.1	29.1	NUM
eurjchem-959	81	96	28.3	28.3	NUM
eurjchem-959	81	97	30.4	30.4	NUM
eurjchem-959	81	98	27.9	27.9	NUM
eurjchem-959	81	99	29.3	29.3	NUM
eurjchem-959	81	100	c82	c82	NOUN
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eurjchem-959	81	102	32.7	32.7	NUM
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eurjchem-959	81	105	29.1	29.1	NUM
eurjchem-959	81	106	32.8	32.8	NUM
eurjchem-959	81	107	34.7	34.7	NUM
eurjchem-959	81	108	30.8	30.8	NUM
eurjchem-959	81	109	32.6	32.6	NUM
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eurjchem-959	81	111	32.1	32.1	NUM
eurjchem-959	81	112	34.7	34.7	NUM
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eurjchem-959	81	116	33.9	33.9	NUM
eurjchem-959	81	117	36.5	36.5	NUM
eurjchem-959	81	118	31.8	31.8	NUM
eurjchem-959	81	119	33.9	33.9	NUM
eurjchem-959	81	120	c84	c84	NOUN
eurjchem-959	81	121	27.7	27.7	NUM
eurjchem-959	81	122	29.4	29.4	NUM
eurjchem-959	81	123	28.4	28.4	NUM
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eurjchem-959	81	125	31.6	31.6	NUM
eurjchem-959	81	126	28.5	28.5	NUM
eurjchem-959	81	127	30.5	30.5	NUM
eurjchem-959	81	128	28.4	28.4	NUM
eurjchem-959	81	129	29.6	29.6	NUM
eurjchem-959	81	130	c85	c85	NOUN
eurjchem-959	81	131	32.4	32.4	NUM
eurjchem-959	81	132	34.8	34.8	NUM
eurjchem-959	81	133	32.1	32.1	NUM
eurjchem-959	81	134	34.2	34.2	NUM
eurjchem-959	81	135	31.6	31.6	NUM
eurjchem-959	81	136	34.1	34.1	NUM
eurjchem-959	81	137	36.6	36.6	NUM
eurjchem-959	81	138	32.1	32.1	NUM
eurjchem-959	81	139	34.2	34.2	NUM
eurjchem-959	81	140	a	a	DET
eurjchem-959	81	141	computed	computed	ADJ
eurjchem-959	81	142	data	datum	NOUN
eurjchem-959	81	143	at	at	ADP
eurjchem-959	81	144	6‐31g(2d	6‐31g(2d	NUM
eurjchem-959	81	145	,	,	PUNCT
eurjchem-959	81	146	p	p	NOUN
eurjchem-959	81	147	)	)	PUNCT
eurjchem-959	81	148	for	for	ADP
eurjchem-959	81	149	all	all	DET
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eurjchem-959	81	151	.	.	PUNCT
eurjchem-959	82	1	b	b	NUM
eurjchem-959	82	2	computed	compute	VERB
eurjchem-959	82	3	data	datum	NOUN
eurjchem-959	82	4	at	at	ADP
eurjchem-959	82	5	6‐311++g(d	6‐311++g(d	NUM
eurjchem-959	82	6	,	,	PUNCT
eurjchem-959	82	7	p	p	NOUN
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eurjchem-959	82	9	for	for	ADP
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eurjchem-959	82	11	atoms	atom	NOUN
eurjchem-959	82	12	.	.	PUNCT
eurjchem-959	83	1	table	table	NOUN
eurjchem-959	83	2	4	4	NUM
eurjchem-959	83	3	.	.	PUNCT
eurjchem-959	83	4	comparison	comparison	NOUN
eurjchem-959	83	5	between	between	ADP
eurjchem-959	83	6	experimental	experimental	ADJ
eurjchem-959	83	7	and	and	CCONJ
eurjchem-959	83	8	calculated	calculated	ADJ
eurjchem-959	83	9	chemical	chemical	ADJ
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eurjchem-959	83	11	(	(	PUNCT
eurjchem-959	83	12	ppm	ppm	NOUN
eurjchem-959	83	13	)	)	PUNCT
eurjchem-959	83	14	of	of	ADP
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eurjchem-959	83	16	.	.	PUNCT
eurjchem-959	84	1	atoms	atom	NOUN
eurjchem-959	84	2	giao	giao	VERB
eurjchem-959	84	3	csgt	csgt	NOUN
eurjchem-959	84	4	experimental	experimental	PROPN
eurjchem-959	84	5	hf	hf	PROPN
eurjchem-959	84	6	b3lyp	b3lyp	PROPN
eurjchem-959	84	7	hf	hf	PROPN
eurjchem-959	84	8	b3lyp	b3lyp	PROPN
eurjchem-959	85	1	c1	c1	PROPN
eurjchem-959	85	2	150.5	150.5	NUM
eurjchem-959	85	3	a	a	PRON
eurjchem-959	85	4	145.0	145.0	NUM
eurjchem-959	85	5	152.9	152.9	NUM
eurjchem-959	85	6	145.6	145.6	NUM
eurjchem-959	85	7	149.3	149.3	NUM
eurjchem-959	85	8	158.2	158.2	NUM
eurjchem-959	85	9	b	b	PROPN
eurjchem-959	85	10	155.1	155.1	NUM
eurjchem-959	85	11	152.5	152.5	NUM
eurjchem-959	85	12	149.6	149.6	NUM
eurjchem-959	85	13	c2	c2	PROPN
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eurjchem-959	85	19	127.6	127.6	NUM
eurjchem-959	85	20	128.5	128.5	NUM
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eurjchem-959	85	22	125.5	125.5	NUM
eurjchem-959	85	23	c5	c5	PROPN
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eurjchem-959	85	30	140.3	140.3	NUM
eurjchem-959	85	31	142.0	142.0	NUM
eurjchem-959	85	32	136.6	136.6	NUM
eurjchem-959	85	33	c6	c6	PROPN
eurjchem-959	85	34	157.8	157.8	NUM
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eurjchem-959	85	36	.	.	PUNCT
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eurjchem-959	85	42	162.4	162.4	NUM
eurjchem-959	85	43	159.3	159.3	NUM
eurjchem-959	85	44	155.9	155.9	NUM
eurjchem-959	85	45	c8	c8	NOUN
eurjchem-959	85	46	120.0	120.0	NUM
eurjchem-959	85	47	118.2	118.2	NUM
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eurjchem-959	85	49	117.9	117.9	NUM
eurjchem-959	85	50	125.1	125.1	NUM
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eurjchem-959	85	52	126.5	126.5	NUM
eurjchem-959	85	53	121.3	121.3	NUM
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eurjchem-959	85	55	c9	c9	NOUN
eurjchem-959	85	56	161.2	161.2	NUM
eurjchem-959	85	57	157.5	157.5	NUM
eurjchem-959	85	58	164.0	164.0	NUM
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eurjchem-959	85	64	164.1	164.1	NUM
eurjchem-959	85	65	c14	c14	NOUN
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eurjchem-959	85	71	59.9	59.9	NUM
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eurjchem-959	85	73	57.6	57.6	NUM
eurjchem-959	85	74	66.1	66.1	NUM
eurjchem-959	85	75	c15	c15	NOUN
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eurjchem-959	85	81	52.5	52.5	NUM
eurjchem-959	85	82	59.4	59.4	NUM
eurjchem-959	85	83	50.7	50.7	NUM
eurjchem-959	85	84	57.8	57.8	NUM
eurjchem-959	85	85	c21	c21	NOUN
eurjchem-959	85	86	50.5	50.5	NUM
eurjchem-959	85	87	57.1	57.1	NUM
eurjchem-959	85	88	52.3	52.3	NUM
eurjchem-959	85	89	59.0	59.0	NUM
eurjchem-959	85	90	52.8	52.8	NUM
eurjchem-959	85	91	53.3	53.3	NUM
eurjchem-959	85	92	61.8	61.8	NUM
eurjchem-959	85	93	51.7	51.7	NUM
eurjchem-959	85	94	60.5	60.5	NUM
eurjchem-959	85	95	c22	c22	NOUN
eurjchem-959	85	96	43.2	43.2	NUM
eurjchem-959	85	97	48.5	48.5	NUM
eurjchem-959	85	98	44.9	44.9	NUM
eurjchem-959	85	99	50.5	50.5	NUM
eurjchem-959	85	100	52.8	52.8	NUM
eurjchem-959	85	101	45.2	45.2	NUM
eurjchem-959	85	102	52.1	52.1	NUM
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eurjchem-959	85	104	50	50	NUM
eurjchem-959	85	105	.	.	X
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eurjchem-959	85	109	45.6	45.6	NUM
eurjchem-959	85	110	43.7	43.7	NUM
eurjchem-959	85	111	48.4	48.4	NUM
eurjchem-959	85	112	52.8	52.8	NUM
eurjchem-959	85	113	43.2	43.2	NUM
eurjchem-959	85	114	49.0	49.0	NUM
eurjchem-959	85	115	42.2	42.2	NUM
eurjchem-959	85	116	48.2	48.2	NUM
eurjchem-959	85	117	c24	c24	NOUN
eurjchem-959	85	118	40.2	40.2	NUM
eurjchem-959	85	119	44.1	44.1	NUM
eurjchem-959	85	120	42.2	42.2	NUM
eurjchem-959	85	121	46.3	46.3	NUM
eurjchem-959	85	122	52.8	52.8	NUM
eurjchem-959	85	123	41.5	41.5	NUM
eurjchem-959	85	124	46.8	46.8	NUM
eurjchem-959	85	125	40.6	40.6	NUM
eurjchem-959	85	126	45.9	45.9	NUM
eurjchem-959	85	127	c34	c34	NOUN
eurjchem-959	85	128	54.1	54.1	NUM
eurjchem-959	85	129	59.5	59.5	NUM
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eurjchem-959	85	137	c35	c35	NOUN
eurjchem-959	85	138	52.7	52.7	NUM
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eurjchem-959	85	145	52.9	52.9	NUM
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eurjchem-959	85	147	c41	c41	NOUN
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eurjchem-959	85	156	158.7	158.7	NUM
eurjchem-959	85	157	c42	c42	VERB
eurjchem-959	85	158	155.1	155.1	NUM
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eurjchem-959	85	161	148.2	148.2	NUM
eurjchem-959	85	162	162.4	162.4	NUM
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eurjchem-959	85	165	156.3	156.3	NUM
eurjchem-959	85	166	151.2	151.2	NUM
eurjchem-959	85	167	c44	c44	NOUN
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eurjchem-959	85	171	124.2	124.2	NUM
eurjchem-959	85	172	125.1	125.1	NUM
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eurjchem-959	85	176	129.2	129.2	NUM
eurjchem-959	85	177	c46	c46	NOUN
eurjchem-959	85	178	139.6	139.6	NUM
eurjchem-959	85	179	131.7	131.7	NUM
eurjchem-959	85	180	140.8	140.8	NUM
eurjchem-959	85	181	131.3	131.3	NUM
eurjchem-959	85	182	136.9	136.9	NUM
eurjchem-959	85	183	147.4	147.4	NUM
eurjchem-959	85	184	142.0	142.0	NUM
eurjchem-959	85	185	143.0	143.0	NUM
eurjchem-959	85	186	137.9	137.9	NUM
eurjchem-959	85	187	c47	c47	NOUN
eurjchem-959	85	188	151.4	151.4	NUM
eurjchem-959	85	189	145.3	145.3	NUM
eurjchem-959	85	190	153.7	153.7	NUM
eurjchem-959	85	191	145.8	145.8	NUM
eurjchem-959	85	192	149.3	149.3	NUM
eurjchem-959	85	193	158.9	158.9	NUM
eurjchem-959	85	194	155.1	155.1	NUM
eurjchem-959	85	195	153.0	153.0	NUM
eurjchem-959	85	196	149.6	149.6	NUM
eurjchem-959	85	197	c49	c49	NOUN
eurjchem-959	85	198	120.8	120.8	NUM
eurjchem-959	85	199	118.7	118.7	NUM
eurjchem-959	85	200	121.9	121.9	NUM
eurjchem-959	85	201	117.5	117.5	NUM
eurjchem-959	85	202	120.7	120.7	NUM
eurjchem-959	85	203	127.2	127.2	NUM
eurjchem-959	85	204	127.3	127.3	NUM
eurjchem-959	85	205	123.8	123.8	NUM
eurjchem-959	85	206	123.9	123.9	NUM
eurjchem-959	85	207	a	a	DET
eurjchem-959	85	208	computed	computed	ADJ
eurjchem-959	85	209	data	datum	NOUN
eurjchem-959	85	210	at	at	ADP
eurjchem-959	85	211	6‐31g(2d	6‐31g(2d	NUM
eurjchem-959	85	212	,	,	PUNCT
eurjchem-959	85	213	p	p	NOUN
eurjchem-959	85	214	)	)	PUNCT
eurjchem-959	85	215	for	for	ADP
eurjchem-959	85	216	all	all	DET
eurjchem-959	85	217	atoms	atom	NOUN
eurjchem-959	85	218	.	.	PUNCT
eurjchem-959	86	1	b	b	NUM
eurjchem-959	86	2	computed	compute	VERB
eurjchem-959	86	3	data	datum	NOUN
eurjchem-959	86	4	at	at	ADP
eurjchem-959	86	5	6‐311++g(d	6‐311++g(d	NUM
eurjchem-959	86	6	,	,	PUNCT
eurjchem-959	86	7	p	p	NOUN
eurjchem-959	86	8	)	)	PUNCT
eurjchem-959	86	9	for	for	ADP
eurjchem-959	86	10	all	all	DET
eurjchem-959	86	11	atoms	atom	NOUN
eurjchem-959	86	12	.	.	PUNCT
eurjchem-959	87	1	table	table	NOUN
eurjchem-959	87	2	5	5	NUM
eurjchem-959	87	3	.	.	PUNCT
eurjchem-959	87	4	comparison	comparison	NOUN
eurjchem-959	87	5	between	between	ADP
eurjchem-959	87	6	experimental	experimental	ADJ
eurjchem-959	87	7	and	and	CCONJ
eurjchem-959	87	8	calculated	calculated	ADJ
eurjchem-959	87	9	chemical	chemical	ADJ
eurjchem-959	87	10	shifts	shift	NOUN
eurjchem-959	87	11	(	(	PUNCT
eurjchem-959	87	12	ppm	ppm	NOUN
eurjchem-959	87	13	)	)	PUNCT
eurjchem-959	87	14	of	of	ADP
eurjchem-959	87	15	l5	l5	PROPN
eurjchem-959	87	16	.	.	PUNCT
eurjchem-959	88	1	atoms	atom	NOUN
eurjchem-959	88	2	giao	giao	VERB
eurjchem-959	88	3	csgt	csgt	NOUN
eurjchem-959	88	4	experimental	experimental	PROPN
eurjchem-959	88	5	hf	hf	PROPN
eurjchem-959	88	6	b3lyp	b3lyp	PROPN
eurjchem-959	88	7	hf	hf	PROPN
eurjchem-959	88	8	b3lyp	b3lyp	PROPN
eurjchem-959	89	1	c1	c1	PROPN
eurjchem-959	89	2	111.2	111.2	NUM
eurjchem-959	89	3	a	a	DET
eurjchem-959	89	4	110.8	110.8	NUM
eurjchem-959	89	5	113.6	113.6	NUM
eurjchem-959	89	6	110.8	110.8	NUM
eurjchem-959	89	7	116.9	116.9	NUM
eurjchem-959	89	8	142.1	142.1	NUM
eurjchem-959	89	9	b	b	NUM
eurjchem-959	89	10	142.1	142.1	NUM
eurjchem-959	89	11	138.8	138.8	NUM
eurjchem-959	89	12	133.6	133.6	NUM
eurjchem-959	89	13	c2	c2	PROPN
eurjchem-959	89	14	134.6	134.6	NUM
eurjchem-959	89	15	127.1	127.1	NUM
eurjchem-959	89	16	135.5	135.5	NUM
eurjchem-959	89	17	126.0	126.0	NUM
eurjchem-959	89	18	131.0	131.0	NUM
eurjchem-959	89	19	131.0	131.0	NUM
eurjchem-959	89	20	142.1	142.1	NUM
eurjchem-959	89	21	142.1	142.1	NUM
eurjchem-959	89	22	138.8	138.8	NUM
eurjchem-959	89	23	c3	c3	NOUN
eurjchem-959	89	24	154.8	154.8	NUM
eurjchem-959	89	25	151.6	151.6	NUM
eurjchem-959	89	26	158.7	158.7	NUM
eurjchem-959	89	27	153	153	NUM
eurjchem-959	89	28	.	.	PUNCT
eurjchem-959	89	29	7	7	NUM
eurjchem-959	89	30	161.3	161.3	NUM
eurjchem-959	89	31	163.9	163.9	NUM
eurjchem-959	89	32	163.9	163.9	NUM
eurjchem-959	89	33	159.0	159.0	NUM
eurjchem-959	89	34	158.1	158.1	NUM
eurjchem-959	89	35	c5	c5	PROPN
eurjchem-959	89	36	118.2	118.2	NUM
eurjchem-959	89	37	116.7	116.7	NUM
eurjchem-959	89	38	119.9	119.9	NUM
eurjchem-959	89	39	116.4	116.4	NUM
eurjchem-959	89	40	118.3	118.3	NUM
eurjchem-959	89	41	124.7	124.7	NUM
eurjchem-959	89	42	124.7	124.7	NUM
eurjchem-959	89	43	122.0	122.0	NUM
eurjchem-959	89	44	122.7	122.7	NUM
eurjchem-959	89	45	c6	c6	PROPN
eurjchem-959	89	46	120.3	120.3	NUM
eurjchem-959	89	47	119.6	119.6	NUM
eurjchem-959	89	48	122.7	122.7	NUM
eurjchem-959	89	49	120.3	120.3	NUM
eurjchem-959	89	50	118.8	118.8	NUM
eurjchem-959	89	51	127.2	127.2	NUM
eurjchem-959	89	52	127.2	127.2	NUM
eurjchem-959	89	53	121.8	121.8	NUM
eurjchem-959	89	54	123.0	123.0	NUM
eurjchem-959	89	55	c9	c9	NOUN
eurjchem-959	89	56	133.5	133.5	NUM
eurjchem-959	89	57	124.4	124.4	NUM
eurjchem-959	89	58	134.5	134.5	NUM
eurjchem-959	89	59	124.2	124.2	NUM
eurjchem-959	89	60	132.0	132.0	NUM
eurjchem-959	89	61	141.1	141.1	NUM
eurjchem-959	89	62	141.1	141.1	NUM
eurjchem-959	89	63	135.9	135.9	NUM
eurjchem-959	89	64	129.6	129.6	NUM
eurjchem-959	89	65	c10	c10	VERB
eurjchem-959	89	66	155.5	155.5	NUM
eurjchem-959	89	67	149.3	149.3	NUM
eurjchem-959	89	68	158.0	158.0	NUM
eurjchem-959	89	69	150.3	150.3	NUM
eurjchem-959	89	70	164.9	164.9	NUM
eurjchem-959	89	71	162.6	162.6	NUM
eurjchem-959	89	72	162.6	162.6	NUM
eurjchem-959	89	73	158.4	158.4	NUM
eurjchem-959	89	74	154.6	154.6	NUM
eurjchem-959	89	75	c16	c16	PROPN
eurjchem-959	89	76	52.6	52.6	NUM
eurjchem-959	89	77	59.5	59.5	NUM
eurjchem-959	89	78	54.7	54.7	NUM
eurjchem-959	89	79	61.8	61.8	NUM
eurjchem-959	89	80	57.3	57.3	NUM
eurjchem-959	89	81	55.3	55.3	NUM
eurjchem-959	89	82	55.3	55.3	NUM
eurjchem-959	89	83	53.6	53.6	NUM
eurjchem-959	89	84	62.4	62.4	NUM
eurjchem-959	89	85	c17	c17	NOUN
eurjchem-959	89	86	30.0	30.0	NUM
eurjchem-959	89	87	32.8	32.8	NUM
eurjchem-959	89	88	29.7	29.7	NUM
eurjchem-959	89	89	33.1	33.1	NUM
eurjchem-959	89	90	27.8	27.8	NUM
eurjchem-959	89	91	31.9	31.9	NUM
eurjchem-959	89	92	31.9	31.9	NUM
eurjchem-959	89	93	31.0	31.0	NUM
eurjchem-959	89	94	35.6	35.6	NUM
eurjchem-959	89	95	c20	c20	NOUN
eurjchem-959	89	96	42.7	42.7	NUM
eurjchem-959	89	97	47.2	47.2	NUM
eurjchem-959	89	98	44.8	44.8	NUM
eurjchem-959	89	99	49.9	49.9	NUM
eurjchem-959	89	100	55.7	55.7	NUM
eurjchem-959	89	101	44.0	44.0	NUM
eurjchem-959	89	102	44.0	44.0	NUM
eurjchem-959	89	103	43.0	43.0	NUM
eurjchem-959	89	104	49.3	49.3	NUM
eurjchem-959	89	105	c26	c26	NOUN
eurjchem-959	89	106	50.1	50.1	NUM
eurjchem-959	89	107	56.8	56.8	NUM
eurjchem-959	89	108	51.8	51.8	NUM
eurjchem-959	89	109	58.5	58.5	NUM
eurjchem-959	89	110	53.1	53.1	NUM
eurjchem-959	89	111	52.6	52.6	NUM
eurjchem-959	89	112	52.6	52.6	NUM
eurjchem-959	89	113	51.1	51.1	NUM
eurjchem-959	89	114	59.8	59.8	NUM
eurjchem-959	89	115	c27	c27	NOUN
eurjchem-959	89	116	42.9	42.9	NUM
eurjchem-959	89	117	48.4	48.4	NUM
eurjchem-959	89	118	44.7	44.7	NUM
eurjchem-959	89	119	50.5	50.5	NUM
eurjchem-959	89	120	53.1	53.1	NUM
eurjchem-959	89	121	44.8	44.8	NUM
eurjchem-959	89	122	44.8	44.8	NUM
eurjchem-959	89	123	43.6	43.6	NUM
eurjchem-959	89	124	51.1	51.1	NUM
eurjchem-959	89	125	c28	c28	NOUN
eurjchem-959	89	126	42.4	42.4	NUM
eurjchem-959	89	127	47.1	47.1	NUM
eurjchem-959	89	128	44.4	44.4	NUM
eurjchem-959	89	129	49.4	49.4	NUM
eurjchem-959	89	130	53.1	53.1	NUM
eurjchem-959	89	131	44.3	44.3	NUM
eurjchem-959	89	132	44.3	44.3	NUM
eurjchem-959	89	133	43.2	43.2	NUM
eurjchem-959	89	134	49.5	49.5	NUM
eurjchem-959	89	135	c29	c29	NOUN
eurjchem-959	89	136	39.4	39.4	NUM
eurjchem-959	89	137	43.3	43.3	NUM
eurjchem-959	89	138	41.3	41.3	NUM
eurjchem-959	89	139	45.5	45.5	NUM
eurjchem-959	89	140	53.1	53.1	NUM
eurjchem-959	89	141	40.9	40.9	NUM
eurjchem-959	89	142	40.9	40.9	NUM
eurjchem-959	89	143	39	39	NUM
eurjchem-959	89	144	.	.	PUNCT
eurjchem-959	90	1	9	9	NUM
eurjchem-959	90	2	45.2	45.2	NUM
eurjchem-959	90	3	c39	c39	NOUN
eurjchem-959	90	4	51.0	51.0	NUM
eurjchem-959	90	5	57.2	57.2	NUM
eurjchem-959	90	6	53.1	53.1	NUM
eurjchem-959	90	7	59.9	59.9	NUM
eurjchem-959	90	8	55.7	55.7	NUM
eurjchem-959	90	9	53.6	53.6	NUM
eurjchem-959	90	10	53.6	53.6	NUM
eurjchem-959	90	11	52.7	52.7	NUM
eurjchem-959	90	12	61.2	61.2	NUM
eurjchem-959	90	13	a	a	DET
eurjchem-959	90	14	computed	computed	ADJ
eurjchem-959	90	15	data	datum	NOUN
eurjchem-959	90	16	at	at	ADP
eurjchem-959	90	17	6‐31g(2d	6‐31g(2d	NUM
eurjchem-959	90	18	,	,	PUNCT
eurjchem-959	90	19	p	p	NOUN
eurjchem-959	90	20	)	)	PUNCT
eurjchem-959	90	21	for	for	ADP
eurjchem-959	90	22	all	all	DET
eurjchem-959	90	23	atoms	atom	NOUN
eurjchem-959	90	24	.	.	PUNCT
eurjchem-959	91	1	b	b	NUM
eurjchem-959	91	2	computed	compute	VERB
eurjchem-959	91	3	data	datum	NOUN
eurjchem-959	91	4	at	at	ADP
eurjchem-959	91	5	6‐311++g(d	6‐311++g(d	NUM
eurjchem-959	91	6	,	,	PUNCT
eurjchem-959	91	7	p	p	NOUN
eurjchem-959	91	8	)	)	PUNCT
eurjchem-959	91	9	for	for	ADP
eurjchem-959	91	10	all	all	DET
eurjchem-959	91	11	atoms	atom	NOUN
eurjchem-959	91	12	.	.	PUNCT
eurjchem-959	92	1	348	348	NUM
eurjchem-959	92	2	rezaeivala	rezaeivala	NOUN
eurjchem-959	92	3	and	and	CCONJ
eurjchem-959	92	4	daftari	daftari	PROPN
eurjchem-959	92	5	/	/	SYM
eurjchem-959	92	6	european	european	PROPN
eurjchem-959	92	7	journal	journal	PROPN
eurjchem-959	92	8	of	of	ADP
eurjchem-959	92	9	chemistry	chemistry	NOUN
eurjchem-959	92	10	5	5	NUM
eurjchem-959	92	11	(	(	PUNCT
eurjchem-959	92	12	2	2	NUM
eurjchem-959	92	13	)	)	PUNCT
eurjchem-959	92	14	(	(	PUNCT
eurjchem-959	92	15	2014	2014	NUM
eurjchem-959	92	16	)	)	PUNCT
eurjchem-959	92	17	343‐350	343‐350	PROPN
eurjchem-959	92	18	table	table	NOUN
eurjchem-959	92	19	5	5	NUM
eurjchem-959	92	20	.	.	PUNCT
eurjchem-959	92	21	continued	continue	VERB
eurjchem-959	92	22	.	.	PUNCT
eurjchem-959	93	1	atoms	atom	NOUN
eurjchem-959	93	2	giao	giao	VERB
eurjchem-959	93	3	csgt	csgt	NOUN
eurjchem-959	93	4	experimental	experimental	PROPN
eurjchem-959	93	5	hf	hf	PROPN
eurjchem-959	93	6	b3lyp	b3lyp	PROPN
eurjchem-959	93	7	hf	hf	PROPN
eurjchem-959	93	8	b3lyp	b3lyp	PROPN
eurjchem-959	94	1	c40	c40	NOUN
eurjchem-959	94	2	31.9	31.9	NUM
eurjchem-959	94	3	36.6	36.6	NUM
eurjchem-959	94	4	31.4	31.4	NUM
eurjchem-959	94	5	37.1	37.1	NUM
eurjchem-959	94	6	27.8	27.8	NUM
eurjchem-959	94	7	33.9	33.9	NUM
eurjchem-959	94	8	40.2	40.2	NUM
eurjchem-959	94	9	33.1	33.1	NUM
eurjchem-959	94	10	40.2	40.2	NUM
eurjchem-959	94	11	c43	c43	NOUN
eurjchem-959	94	12	47.7	47.7	NUM
eurjchem-959	94	13	53.4	53.4	NUM
eurjchem-959	94	14	50.0	50.0	NUM
eurjchem-959	95	1	56.3	56.3	NUM
eurjchem-959	95	2	57.3	57.3	NUM
eurjchem-959	95	3	49.7	49.7	NUM
eurjchem-959	95	4	49.7	49.7	NUM
eurjchem-959	95	5	48.0	48.0	NUM
eurjchem-959	95	6	55.3	55.3	NUM
eurjchem-959	95	7	c49	c49	NOUN
eurjchem-959	95	8	158.8	158.8	NUM
eurjchem-959	95	9	154.7	154.7	NUM
eurjchem-959	95	10	161.9	161.9	NUM
eurjchem-959	95	11	156.8	156.8	NUM
eurjchem-959	95	12	164.9	164.9	NUM
eurjchem-959	95	13	166.5	166.5	NUM
eurjchem-959	95	14	166.5	166.5	NUM
eurjchem-959	95	15	161.9	161.9	NUM
eurjchem-959	95	16	161.1	161.1	NUM
eurjchem-959	95	17	c50	c50	NOUN
eurjchem-959	95	18	117.6	117.6	NUM
eurjchem-959	95	19	117.6	117.6	NUM
eurjchem-959	95	20	120.8	120.8	NUM
eurjchem-959	95	21	119.3	119.3	NUM
eurjchem-959	95	22	118.8	118.8	NUM
eurjchem-959	95	23	124.3	124.3	NUM
eurjchem-959	95	24	124.3	124.3	NUM
eurjchem-959	95	25	118.9	118.9	NUM
eurjchem-959	95	26	120.4	120.4	NUM
eurjchem-959	95	27	c52	c52	VERB
eurjchem-959	95	28	131.7	131.7	NUM
eurjchem-959	95	29	124.8	124.8	NUM
eurjchem-959	95	30	133.0	133.0	NUM
eurjchem-959	95	31	124.5	124.5	NUM
eurjchem-959	95	32	132.0	132.0	NUM
eurjchem-959	95	33	138.8	138.8	NUM
eurjchem-959	95	34	138.8	138.8	NUM
eurjchem-959	95	35	134.89	134.89	NUM
eurjchem-959	95	36	130.4	130.4	NUM
eurjchem-959	95	37	c53	c53	NOUN
eurjchem-959	95	38	153.7	153.7	NUM
eurjchem-959	95	39	149	149	NUM
eurjchem-959	95	40	.	.	PUNCT
eurjchem-959	96	1	9	9	NUM
eurjchem-959	96	2	157.5	157.5	NUM
eurjchem-959	96	3	151.8	151.8	NUM
eurjchem-959	96	4	161.3	161.3	NUM
eurjchem-959	96	5	162.3	162.3	NUM
eurjchem-959	96	6	162.3	162.3	NUM
eurjchem-959	96	7	157.4	157.4	NUM
eurjchem-959	96	8	155.9	155.9	NUM
eurjchem-959	96	9	c54	c54	NOUN
eurjchem-959	96	10	118.1	118.1	NUM
eurjchem-959	96	11	116.0	116.0	NUM
eurjchem-959	96	12	119.8	119.8	NUM
eurjchem-959	96	13	115.7	115.7	NUM
eurjchem-959	96	14	118.3	118.3	NUM
eurjchem-959	96	15	124.8	124.8	NUM
eurjchem-959	96	16	124.8	124.8	NUM
eurjchem-959	96	17	122.0	122.0	NUM
eurjchem-959	96	18	122.2	122.2	NUM
eurjchem-959	96	19	c55	c55	NOUN
eurjchem-959	96	20	114.9	114.9	NUM
eurjchem-959	96	21	112.0	112.0	NUM
eurjchem-959	96	22	116.7	116.7	NUM
eurjchem-959	96	23	111.6	111.6	NUM
eurjchem-959	96	24	116.9	116.9	NUM
eurjchem-959	96	25	122.1	122.1	NUM
eurjchem-959	96	26	117.6	117.6	NUM
eurjchem-959	96	27	116.4	116.4	NUM
eurjchem-959	96	28	122.1	122.1	NUM
eurjchem-959	96	29	c58	c58	NOUN
eurjchem-959	96	30	134.6	134.6	NUM
eurjchem-959	96	31	127.3	127.3	NUM
eurjchem-959	96	32	135.4	135.4	NUM
eurjchem-959	96	33	126.2	126.2	NUM
eurjchem-959	96	34	131.0	131.0	NUM
eurjchem-959	96	35	142.2	142.2	NUM
eurjchem-959	96	36	138	138	NUM
eurjchem-959	96	37	.	.	PUNCT
eurjchem-959	96	38	7	7	NUM
eurjchem-959	96	39	133.9	133.9	NUM
eurjchem-959	96	40	142.2	142.2	NUM
eurjchem-959	96	41	a	a	DET
eurjchem-959	96	42	computed	computed	ADJ
eurjchem-959	96	43	data	datum	NOUN
eurjchem-959	96	44	at	at	ADP
eurjchem-959	96	45	6‐31g(2d	6‐31g(2d	NUM
eurjchem-959	96	46	,	,	PUNCT
eurjchem-959	96	47	p	p	NOUN
eurjchem-959	96	48	)	)	PUNCT
eurjchem-959	96	49	for	for	ADP
eurjchem-959	96	50	all	all	DET
eurjchem-959	96	51	atoms	atom	NOUN
eurjchem-959	96	52	.	.	PUNCT
eurjchem-959	97	1	b	b	NUM
eurjchem-959	97	2	computed	compute	VERB
eurjchem-959	97	3	data	datum	NOUN
eurjchem-959	97	4	at	at	ADP
eurjchem-959	97	5	6‐311++g(d	6‐311++g(d	NUM
eurjchem-959	97	6	,	,	PUNCT
eurjchem-959	97	7	p	p	NOUN
eurjchem-959	97	8	)	)	PUNCT
eurjchem-959	97	9	for	for	ADP
eurjchem-959	97	10	all	all	DET
eurjchem-959	97	11	atoms	atom	NOUN
eurjchem-959	97	12	.	.	PUNCT
eurjchem-959	98	1	table	table	NOUN
eurjchem-959	98	2	6	6	NUM
eurjchem-959	98	3	.	.	PUNCT
eurjchem-959	98	4	comparison	comparison	NOUN
eurjchem-959	98	5	between	between	ADP
eurjchem-959	98	6	experimental	experimental	ADJ
eurjchem-959	98	7	and	and	CCONJ
eurjchem-959	98	8	calculated	calculated	ADJ
eurjchem-959	98	9	chemical	chemical	ADJ
eurjchem-959	98	10	shifts	shift	NOUN
eurjchem-959	98	11	(	(	PUNCT
eurjchem-959	98	12	ppm	ppm	NOUN
eurjchem-959	98	13	)	)	PUNCT
eurjchem-959	98	14	of	of	ADP
eurjchem-959	98	15	l6	l6	PROPN
eurjchem-959	98	16	.	.	PUNCT
eurjchem-959	99	1	atoms	atom	NOUN
eurjchem-959	99	2	giao	giao	VERB
eurjchem-959	99	3	csgt	csgt	NOUN
eurjchem-959	99	4	experimental	experimental	PROPN
eurjchem-959	99	5	hf	hf	PROPN
eurjchem-959	99	6	b3lyp	b3lyp	PROPN
eurjchem-959	99	7	hf	hf	PROPN
eurjchem-959	99	8	b3lyp	b3lyp	PROPN
eurjchem-959	100	1	c1	c1	PROPN
eurjchem-959	100	2	125.6	125.6	NUM
eurjchem-959	100	3	a	a	DET
eurjchem-959	100	4	124.5	124.5	NUM
eurjchem-959	100	5	129.1	129.1	NUM
eurjchem-959	100	6	127.1	127.1	NUM
eurjchem-959	100	7	126.8	126.8	NUM
eurjchem-959	100	8	144.0	144.0	NUM
eurjchem-959	100	9	b	b	PROPN
eurjchem-959	100	10	134.1	134.1	NUM
eurjchem-959	100	11	129.0	129.0	NUM
eurjchem-959	100	12	130.5	130.5	NUM
eurjchem-959	100	13	c2	c2	PROPN
eurjchem-959	100	14	134.8	134.8	NUM
eurjchem-959	100	15	126.5	126.5	NUM
eurjchem-959	100	16	129.1	129.1	NUM
eurjchem-959	100	17	129.1	129.1	NUM
eurjchem-959	100	18	136.7	136.7	NUM
eurjchem-959	100	19	147.9	147.9	NUM
eurjchem-959	100	20	137.5	137.5	NUM
eurjchem-959	100	21	139.3	139.3	NUM
eurjchem-959	100	22	134.4	134.4	NUM
eurjchem-959	100	23	c3	c3	NOUN
eurjchem-959	100	24	151.5	151.5	NUM
eurjchem-959	100	25	149.6	149.6	NUM
eurjchem-959	100	26	157.3	157.3	NUM
eurjchem-959	100	27	153.9	153.9	NUM
eurjchem-959	100	28	158.2	158.2	NUM
eurjchem-959	100	29	169.7	169.7	NUM
eurjchem-959	100	30	160.5	160.5	NUM
eurjchem-959	100	31	155.5	155.5	NUM
eurjchem-959	100	32	156.2	156.2	NUM
eurjchem-959	100	33	c4	c4	NOUN
eurjchem-959	100	34	31.5	31.5	NUM
eurjchem-959	100	35	39.9	39.9	NUM
eurjchem-959	100	36	33.9	33.9	NUM
eurjchem-959	100	37	43.5	43.5	NUM
eurjchem-959	100	38	35.0	35.0	NUM
eurjchem-959	100	39	59.2	59.2	NUM
eurjchem-959	100	40	43.4	43.4	NUM
eurjchem-959	100	41	34.9	34.9	NUM
eurjchem-959	100	42	45.7	45.7	NUM
eurjchem-959	101	1	c5	c5	PROPN
eurjchem-959	101	2	135.9	135.9	NUM
eurjchem-959	101	3	135.3	135.3	NUM
eurjchem-959	101	4	138.1	138.1	NUM
eurjchem-959	101	5	135.6	135.6	NUM
eurjchem-959	101	6	136.7	136.7	NUM
eurjchem-959	101	7	156.5	156.5	NUM
eurjchem-959	101	8	147.5	147.5	NUM
eurjchem-959	101	9	141.4	141.4	NUM
eurjchem-959	101	10	143.0	143.0	NUM
eurjchem-959	101	11	c6	c6	PROPN
eurjchem-959	101	12	121.4	121.4	NUM
eurjchem-959	101	13	121.7	121.7	NUM
eurjchem-959	101	14	124.3	124.3	NUM
eurjchem-959	101	15	122.2	122.2	NUM
eurjchem-959	101	16	117.8	117.8	NUM
eurjchem-959	101	17	139.4	139.4	NUM
eurjchem-959	101	18	130.6	130.6	NUM
eurjchem-959	101	19	124.2	124.2	NUM
eurjchem-959	101	20	125.9	125.9	NUM
eurjchem-959	101	21	c8	c8	NOUN
eurjchem-959	101	22	32.6	32.6	NUM
eurjchem-959	101	23	35.0	35.0	NUM
eurjchem-959	101	24	32.3	32.3	NUM
eurjchem-959	101	25	34.2	34.2	NUM
eurjchem-959	101	26	31.5	31.5	NUM
eurjchem-959	101	27	49.2	49.2	NUM
eurjchem-959	101	28	36.9	36.9	NUM
eurjchem-959	101	29	32.5	32.5	NUM
eurjchem-959	101	30	35.7	35.7	NUM
eurjchem-959	101	31	c9	c9	NOUN
eurjchem-959	101	32	27.7	27.7	NUM
eurjchem-959	101	33	29.2	29.2	NUM
eurjchem-959	101	34	28.3	28.3	NUM
eurjchem-959	101	35	29.6	29.6	NUM
eurjchem-959	101	36	31.5	31.5	NUM
eurjchem-959	101	37	41.8	41.8	NUM
eurjchem-959	101	38	30.0	30.0	NUM
eurjchem-959	101	39	26.0	26.0	NUM
eurjchem-959	101	40	28.3	28.3	NUM
eurjchem-959	101	41	c10	c10	VERB
eurjchem-959	101	42	32.4	32.4	NUM
eurjchem-959	101	43	34.8	34.8	NUM
eurjchem-959	101	44	32.1	32.1	NUM
eurjchem-959	101	45	34.0	34.0	NUM
eurjchem-959	101	46	31.5	31.5	NUM
eurjchem-959	101	47	49.0	49.0	NUM
eurjchem-959	101	48	36.7	36.7	NUM
eurjchem-959	101	49	32.3	32.3	NUM
eurjchem-959	101	50	35.5	35.5	NUM
eurjchem-959	101	51	c12	c12	NOUN
eurjchem-959	101	52	127.9	127.9	NUM
eurjchem-959	101	53	120.4	120.4	NUM
eurjchem-959	101	54	130.7	130.7	NUM
eurjchem-959	101	55	121.7	121.7	NUM
eurjchem-959	101	56	126.8	126.8	NUM
eurjchem-959	101	57	137.7	137.7	NUM
eurjchem-959	101	58	129.0	129.0	NUM
eurjchem-959	101	59	129.5	129.5	NUM
eurjchem-959	101	60	124.2	124.2	NUM
eurjchem-959	101	61	c13	c13	NOUN
eurjchem-959	101	62	157.3	157.3	NUM
eurjchem-959	101	63	151.2	151.2	NUM
eurjchem-959	101	64	159.8	159.8	NUM
eurjchem-959	101	65	151.8	151.8	NUM
eurjchem-959	101	66	166.0	166.0	NUM
eurjchem-959	101	67	169.9	169.9	NUM
eurjchem-959	101	68	160.6	160.6	NUM
eurjchem-959	101	69	160.5	160.5	NUM
eurjchem-959	101	70	156.4	156.4	NUM
eurjchem-959	101	71	c14	c14	NOUN
eurjchem-959	101	72	29.8	29.8	NUM
eurjchem-959	101	73	37.1	37.1	NUM
eurjchem-959	101	74	32.2	32.2	NUM
eurjchem-959	101	75	41.2	41.2	NUM
eurjchem-959	101	76	34.1	34.1	NUM
eurjchem-959	101	77	56.8	56.8	NUM
eurjchem-959	101	78	40.9	40.9	NUM
eurjchem-959	101	79	33.2	33.2	NUM
eurjchem-959	101	80	43.3	43.3	NUM
eurjchem-959	101	81	c26	c26	NOUN
eurjchem-959	101	82	30.8	30.8	NUM
eurjchem-959	101	83	32.8	32.8	NUM
eurjchem-959	101	84	30.7	30.7	NUM
eurjchem-959	101	85	32.3	32.3	NUM
eurjchem-959	101	86	29.4	29.4	NUM
eurjchem-959	101	87	47.1	47.1	NUM
eurjchem-959	101	88	34.6	34.6	NUM
eurjchem-959	101	89	30.8	30.8	NUM
eurjchem-959	101	90	33.5	33.5	NUM
eurjchem-959	101	91	c27	c27	NOUN
eurjchem-959	101	92	27.2	27.2	NUM
eurjchem-959	101	93	28.4	28.4	NUM
eurjchem-959	101	94	27.8	27.8	NUM
eurjchem-959	101	95	29.2	29.2	NUM
eurjchem-959	101	96	29.4	29.4	NUM
eurjchem-959	101	97	42.4	42.4	NUM
eurjchem-959	101	98	29.9	29.9	NUM
eurjchem-959	101	99	26.3	26.3	NUM
eurjchem-959	101	100	28.9	28.9	NUM
eurjchem-959	101	101	c28	c28	NOUN
eurjchem-959	101	102	30.8	30.8	NUM
eurjchem-959	101	103	32.7	32.7	NUM
eurjchem-959	101	104	30.6	30.6	NUM
eurjchem-959	101	105	32.2	32.2	NUM
eurjchem-959	101	106	29.4	29.4	NUM
eurjchem-959	101	107	47.0	47.0	NUM
eurjchem-959	101	108	34.4	34.4	NUM
eurjchem-959	101	109	30.8	30.8	NUM
eurjchem-959	101	110	33.5	33.5	NUM
eurjchem-959	101	111	c31	c31	NOUN
eurjchem-959	101	112	52.4	52.4	NUM
eurjchem-959	101	113	59.2	59.2	NUM
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eurjchem-959	101	116	57.6	57.6	NUM
eurjchem-959	101	117	75.8	75.8	NUM
eurjchem-959	101	118	63.7	63.7	NUM
eurjchem-959	101	119	53.5	53.5	NUM
eurjchem-959	101	120	62.2	62.2	NUM
eurjchem-959	101	121	c41	c41	NOUN
eurjchem-959	101	122	30.0	30.0	NUM
eurjchem-959	101	123	32.7	32.7	NUM
eurjchem-959	101	124	29.7	29.7	NUM
eurjchem-959	101	125	33.2	33.2	NUM
eurjchem-959	101	126	28.1	28.1	NUM
eurjchem-959	101	127	49.2	49.2	NUM
eurjchem-959	101	128	35.6	35.6	NUM
eurjchem-959	101	129	31.0	31.0	NUM
eurjchem-959	101	130	35.7	35.7	NUM
eurjchem-959	101	131	c44	c44	NOUN
eurjchem-959	101	132	42.9	42.9	NUM
eurjchem-959	101	133	47.8	47.8	NUM
eurjchem-959	101	134	44.9	44.9	NUM
eurjchem-959	101	135	50.3	50.3	NUM
eurjchem-959	101	136	56.1	56.1	NUM
eurjchem-959	101	137	63.3	63.3	NUM
eurjchem-959	101	138	50.8	50.8	NUM
eurjchem-959	101	139	43.2	43.2	NUM
eurjchem-959	101	140	49.8	49.8	NUM
eurjchem-959	101	141	c50	c50	NOUN
eurjchem-959	101	142	49.5	49.5	NUM
eurjchem-959	101	143	55.6	55.6	NUM
eurjchem-959	101	144	51.3	51.3	NUM
eurjchem-959	101	145	57.5	57.5	NUM
eurjchem-959	101	146	53.3	53.3	NUM
eurjchem-959	101	147	72.3	72.3	NUM
eurjchem-959	101	148	60.0	60.0	NUM
eurjchem-959	101	149	50.8	50.8	NUM
eurjchem-959	101	150	58.8	58.8	NUM
eurjchem-959	101	151	c51	c51	NOUN
eurjchem-959	101	152	42.7	42.7	NUM
eurjchem-959	101	153	48.0	48.0	NUM
eurjchem-959	101	154	44.5	44.5	NUM
eurjchem-959	101	155	50.1	50.1	NUM
eurjchem-959	101	156	53.3	53.3	NUM
eurjchem-959	101	157	64.2	64.2	NUM
eurjchem-959	101	158	51.9	51.9	NUM
eurjchem-959	101	159	43.6	43.6	NUM
eurjchem-959	101	160	50.7	50.7	NUM
eurjchem-959	101	161	c52	c52	VERB
eurjchem-959	101	162	42.5	42.5	NUM
eurjchem-959	101	163	46.9	46.9	NUM
eurjchem-959	101	164	44.4	44.4	NUM
eurjchem-959	101	165	49.2	49.2	NUM
eurjchem-959	101	166	53.3	53.3	NUM
eurjchem-959	101	167	63.0	63.0	NUM
eurjchem-959	101	168	50.2	50.2	NUM
eurjchem-959	101	169	43.4	43.4	NUM
eurjchem-959	101	170	49.5	49.5	NUM
eurjchem-959	101	171	c53	c53	NOUN
eurjchem-959	101	172	44.4	44.4	NUM
eurjchem-959	101	173	48.7	48.7	NUM
eurjchem-959	101	174	46.2	46.2	NUM
eurjchem-959	101	175	50.6	50.6	NUM
eurjchem-959	101	176	53.3	53.3	NUM
eurjchem-959	101	177	64.2	64.2	NUM
eurjchem-959	101	178	51.8	51.8	NUM
eurjchem-959	101	179	45.1	45.1	NUM
eurjchem-959	101	180	50.7	50.7	NUM
eurjchem-959	101	181	c63	c63	NOUN
eurjchem-959	101	182	48.7	48.7	NUM
eurjchem-959	101	183	55.3	55.3	NUM
eurjchem-959	101	184	50.7	50.7	NUM
eurjchem-959	101	185	57.3	57.3	NUM
eurjchem-959	101	186	56.1	56.1	NUM
eurjchem-959	101	187	71.3	71.3	NUM
eurjchem-959	101	188	58.8	58.8	NUM
eurjchem-959	101	189	49.3	49.3	NUM
eurjchem-959	101	190	57.8	57.8	NUM
eurjchem-959	101	191	c64	c64	PROPN
eurjchem-959	101	192	26.8	26.8	NUM
eurjchem-959	101	193	29.3	29.3	NUM
eurjchem-959	101	194	27.1	27.1	NUM
eurjchem-959	101	195	30.3	30.3	NUM
eurjchem-959	101	196	28.1	28.1	NUM
eurjchem-959	101	197	45.4	45.4	NUM
eurjchem-959	101	198	31.9	31.9	NUM
eurjchem-959	101	199	27.4	27.4	NUM
eurjchem-959	101	200	32.0	32.0	NUM
eurjchem-959	101	201	c67	c67	NOUN
eurjchem-959	101	202	45.5	45.5	NUM
eurjchem-959	101	203	51.6	51.6	NUM
eurjchem-959	101	204	47.8	47.8	NUM
eurjchem-959	101	205	53.9	53.9	NUM
eurjchem-959	101	206	57.6	57.6	NUM
eurjchem-959	101	207	66.7	66.7	NUM
eurjchem-959	101	208	54.8	54.8	NUM
eurjchem-959	101	209	45.9	45.9	NUM
eurjchem-959	101	210	53.2	53.2	NUM
eurjchem-959	101	211	c73	c73	NOUN
eurjchem-959	101	212	157.2	157.2	NUM
eurjchem-959	101	213	154.3	154.3	NUM
eurjchem-959	101	214	160.6	160.6	NUM
eurjchem-959	101	215	156.4	156.4	NUM
eurjchem-959	101	216	166.0	166.0	NUM
eurjchem-959	101	217	174.4	174.4	NUM
eurjchem-959	101	218	165.0	165.0	NUM
eurjchem-959	101	219	160.7	160.7	NUM
eurjchem-959	101	220	160.9	160.9	NUM
eurjchem-959	101	221	c74	c74	NOUN
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eurjchem-959	101	223	121.8	121.8	NUM
eurjchem-959	101	224	127.1	127.1	NUM
eurjchem-959	101	225	123.3	123.3	NUM
eurjchem-959	101	226	117.8	117.8	NUM
eurjchem-959	101	227	140.1	140.1	NUM
eurjchem-959	101	228	131.7	131.7	NUM
eurjchem-959	101	229	127.1	127.1	NUM
eurjchem-959	101	230	126.6	126.6	NUM
eurjchem-959	101	231	a	a	DET
eurjchem-959	101	232	computed	computed	ADJ
eurjchem-959	101	233	data	datum	NOUN
eurjchem-959	101	234	at	at	ADP
eurjchem-959	101	235	6‐31g(2d	6‐31g(2d	NUM
eurjchem-959	101	236	,	,	PUNCT
eurjchem-959	101	237	p	p	NOUN
eurjchem-959	101	238	)	)	PUNCT
eurjchem-959	101	239	for	for	ADP
eurjchem-959	101	240	all	all	DET
eurjchem-959	101	241	atoms	atom	NOUN
eurjchem-959	101	242	.	.	PUNCT
eurjchem-959	102	1	b	b	NUM
eurjchem-959	102	2	computed	compute	VERB
eurjchem-959	102	3	data	datum	NOUN
eurjchem-959	102	4	at	at	ADP
eurjchem-959	102	5	6‐311++g(d	6‐311++g(d	NUM
eurjchem-959	102	6	,	,	PUNCT
eurjchem-959	102	7	p	p	NOUN
eurjchem-959	102	8	)	)	PUNCT
eurjchem-959	102	9	for	for	ADP
eurjchem-959	102	10	all	all	DET
eurjchem-959	102	11	atoms	atom	NOUN
eurjchem-959	102	12	.	.	PUNCT
eurjchem-959	103	1	table	table	NOUN
eurjchem-959	103	2	6	6	NUM
eurjchem-959	103	3	.	.	PUNCT
eurjchem-959	103	4	continued	continue	VERB
eurjchem-959	103	5	.	.	PUNCT
eurjchem-959	104	1	atoms	atom	NOUN
eurjchem-959	104	2	giao	giao	VERB
eurjchem-959	104	3	csgt	csgt	NOUN
eurjchem-959	104	4	experimental	experimental	PROPN
eurjchem-959	104	5	hf	hf	PROPN
eurjchem-959	104	6	b3lyp	b3lyp	PROPN
eurjchem-959	104	7	hf	hf	PROPN
eurjchem-959	104	8	b3lyp	b3lyp	PROPN
eurjchem-959	104	9	c76	c76	PROPN
eurjchem-959	104	10	130.7	130.7	NUM
eurjchem-959	104	11	124.2	124.2	NUM
eurjchem-959	104	12	133.4	133.4	NUM
eurjchem-959	104	13	125.4	125.4	NUM
eurjchem-959	104	14	117.8	117.8	NUM
eurjchem-959	104	15	143.6	143.6	NUM
eurjchem-959	104	16	133.9	133.9	NUM
eurjchem-959	104	17	134.3	134.3	NUM
eurjchem-959	104	18	130.0	130.0	NUM
eurjchem-959	104	19	c77	c77	NOUN
eurjchem-959	104	20	150.2	150.2	NUM
eurjchem-959	104	21	147.1	147.1	NUM
eurjchem-959	104	22	155.4	155.4	NUM
eurjchem-959	104	23	151.6	151.6	NUM
eurjchem-959	104	24	139.8	139.8	NUM
eurjchem-959	104	25	168.5	168.5	NUM
eurjchem-959	104	26	158.1	158.1	NUM
eurjchem-959	104	27	154.8	154.8	NUM
eurjchem-959	104	28	154.9	154.9	NUM
eurjchem-959	104	29	c78	c78	NOUN
eurjchem-959	104	30	137.0	137.0	NUM
eurjchem-959	104	31	135.6	135.6	NUM
eurjchem-959	104	32	138.9	138.9	NUM
eurjchem-959	104	33	135.8	135.8	NUM
eurjchem-959	104	34	158.2	158.2	NUM
eurjchem-959	104	35	157.2	157.2	NUM
eurjchem-959	104	36	148.1	148.1	NUM
eurjchem-959	104	37	142.6	142.6	NUM
eurjchem-959	104	38	143.6	143.6	NUM
eurjchem-959	104	39	c79	c79	NOUN
eurjchem-959	104	40	126.9	126.9	NUM
eurjchem-959	104	41	125.4	125.4	NUM
eurjchem-959	104	42	129.9	129.9	NUM
eurjchem-959	104	43	127.5	127.5	NUM
eurjchem-959	104	44	136.7	136.7	NUM
eurjchem-959	104	45	144.8	144.8	NUM
eurjchem-959	104	46	135.7	135.7	NUM
eurjchem-959	104	47	130.0	130.0	NUM
eurjchem-959	104	48	131.25	131.25	NUM
eurjchem-959	104	49	c82	c82	NOUN
eurjchem-959	104	50	126.6	126.6	NUM
eurjchem-959	104	51	120.7	120.7	NUM
eurjchem-959	104	52	129.9	129.9	NUM
eurjchem-959	104	53	122.7	122.7	NUM
eurjchem-959	104	54	126.8	126.8	NUM
eurjchem-959	104	55	138.6	138.6	NUM
eurjchem-959	104	56	129.2	129.2	NUM
eurjchem-959	104	57	128.5	128.5	NUM
eurjchem-959	104	58	125.1	125.1	NUM
eurjchem-959	104	59	c83	c83	NOUN
eurjchem-959	104	60	30.0	30.0	NUM
eurjchem-959	104	61	36.5	36.5	NUM
eurjchem-959	104	62	32.4	32.4	NUM
eurjchem-959	104	63	41.4	41.4	NUM
eurjchem-959	104	64	126.8	126.8	NUM
eurjchem-959	104	65	57.0	57.0	NUM
eurjchem-959	104	66	40.5	40.5	NUM
eurjchem-959	104	67	33.4	33.4	NUM
eurjchem-959	104	68	43.5	43.5	NUM
eurjchem-959	104	69	c84	c84	NOUN
eurjchem-959	104	70	29.6	29.6	NUM
eurjchem-959	104	71	37.5	37.5	NUM
eurjchem-959	104	72	31.5	31.5	NUM
eurjchem-959	104	73	40.9	40.9	NUM
eurjchem-959	104	74	34.1	34.1	NUM
eurjchem-959	104	75	56.7	56.7	NUM
eurjchem-959	104	76	41.1	41.1	NUM
eurjchem-959	104	77	32.6	32.6	NUM
eurjchem-959	104	78	43.1	43.1	NUM
eurjchem-959	104	79	c86	c86	PROPN
eurjchem-959	104	80	31.0	31.0	NUM
eurjchem-959	104	81	32.9	32.9	NUM
eurjchem-959	104	82	30.8	30.8	NUM
eurjchem-959	104	83	32.5	32.5	NUM
eurjchem-959	104	84	35.0	35.0	NUM
eurjchem-959	104	85	47.5	47.5	NUM
eurjchem-959	104	86	35.2	35.2	NUM
eurjchem-959	104	87	31.0	31.0	NUM
eurjchem-959	104	88	34.0	34.0	NUM
eurjchem-959	104	89	c87	c87	NOUN
eurjchem-959	104	90	27.2	27.2	NUM
eurjchem-959	104	91	28.9	28.9	NUM
eurjchem-959	104	92	27.8	27.8	NUM
eurjchem-959	104	93	29.3	29.3	NUM
eurjchem-959	104	94	29.4	29.4	NUM
eurjchem-959	104	95	42.3	42.3	NUM
eurjchem-959	104	96	30.3	30.3	NUM
eurjchem-959	104	97	26.2	26.2	NUM
eurjchem-959	104	98	28.8	28.8	NUM
eurjchem-959	104	99	c88	c88	NOUN
eurjchem-959	104	100	31.2	31.2	NUM
eurjchem-959	104	101	33.2	33.2	NUM
eurjchem-959	104	102	30.8	30.8	NUM
eurjchem-959	104	103	32.5	32.5	NUM
eurjchem-959	104	104	29.4	29.4	NUM
eurjchem-959	104	105	47.6	47.6	NUM
eurjchem-959	104	106	35.2	35.2	NUM
eurjchem-959	104	107	31.1	31.1	NUM
eurjchem-959	104	108	34.1	34.1	NUM
eurjchem-959	104	109	c89	c89	NOUN
eurjchem-959	104	110	27.3	27.3	NUM
eurjchem-959	104	111	29.1	29.1	NUM
eurjchem-959	104	112	27.2	27.2	NUM
eurjchem-959	104	113	28.8	28.8	NUM
eurjchem-959	104	114	29.4	29.4	NUM
eurjchem-959	104	115	43.0	43.0	NUM
eurjchem-959	104	116	30.4	30.4	NUM
eurjchem-959	104	117	26.8	26.8	NUM
eurjchem-959	104	118	29.5	29.5	NUM
eurjchem-959	104	119	c90	c90	NOUN
eurjchem-959	104	120	27.1	27.1	NUM
eurjchem-959	104	121	29.2	29.2	NUM
eurjchem-959	104	122	27.0	27.0	NUM
eurjchem-959	104	123	28.5	28.5	NUM
eurjchem-959	104	124	31.5	31.5	NUM
eurjchem-959	104	125	42.5	42.5	NUM
eurjchem-959	104	126	30.3	30.3	NUM
eurjchem-959	104	127	26.5	26.5	NUM
eurjchem-959	104	128	29.0	29.0	NUM
eurjchem-959	104	129	c91	c91	NOUN
eurjchem-959	104	130	30.1	30.1	NUM
eurjchem-959	104	131	32.6	32.6	NUM
eurjchem-959	104	132	30.6	30.6	NUM
eurjchem-959	104	133	32.3	32.3	NUM
eurjchem-959	104	134	31.5	31.5	NUM
eurjchem-959	104	135	45.6	45.6	NUM
eurjchem-959	104	136	33.9	33.9	NUM
eurjchem-959	104	137	29.0	29.0	NUM
eurjchem-959	104	138	32.1	32.1	NUM
eurjchem-959	104	139	a	a	DET
eurjchem-959	104	140	computed	computed	ADJ
eurjchem-959	104	141	data	datum	NOUN
eurjchem-959	104	142	at	at	ADP
eurjchem-959	104	143	6‐31g(2d	6‐31g(2d	NUM
eurjchem-959	104	144	,	,	PUNCT
eurjchem-959	104	145	p	p	NOUN
eurjchem-959	104	146	)	)	PUNCT
eurjchem-959	104	147	for	for	ADP
eurjchem-959	104	148	all	all	DET
eurjchem-959	104	149	atoms	atom	NOUN
eurjchem-959	104	150	.	.	PUNCT
eurjchem-959	105	1	b	b	NUM
eurjchem-959	105	2	computed	compute	VERB
eurjchem-959	105	3	data	datum	NOUN
eurjchem-959	105	4	at	at	ADP
eurjchem-959	105	5	6‐311++g(d	6‐311++g(d	NUM
eurjchem-959	105	6	,	,	PUNCT
eurjchem-959	105	7	p	p	NOUN
eurjchem-959	105	8	)	)	PUNCT
eurjchem-959	105	9	for	for	ADP
eurjchem-959	105	10	all	all	DET
eurjchem-959	105	11	atoms	atom	NOUN
eurjchem-959	105	12	.	.	PUNCT
eurjchem-959	106	1	table	table	NOUN
eurjchem-959	106	2	7	7	NUM
eurjchem-959	106	3	.	.	PUNCT
eurjchem-959	106	4	comparison	comparison	NOUN
eurjchem-959	106	5	between	between	ADP
eurjchem-959	106	6	experimental	experimental	ADJ
eurjchem-959	106	7	and	and	CCONJ
eurjchem-959	106	8	calculated	calculated	ADJ
eurjchem-959	106	9	chemical	chemical	ADJ
eurjchem-959	106	10	shifts	shift	NOUN
eurjchem-959	106	11	(	(	PUNCT
eurjchem-959	106	12	ppm	ppm	NOUN
eurjchem-959	106	13	)	)	PUNCT
eurjchem-959	106	14	of	of	ADP
eurjchem-959	106	15	l7	l7	PROPN
eurjchem-959	106	16	.	.	PUNCT
eurjchem-959	106	17	atoms	atom	NOUN
eurjchem-959	106	18	giao	giao	VERB
eurjchem-959	106	19	csgt	csgt	NOUN
eurjchem-959	106	20	experimental	experimental	PROPN
eurjchem-959	106	21	hf	hf	PROPN
eurjchem-959	106	22	b3lyp	b3lyp	PROPN
eurjchem-959	106	23	hf	hf	PROPN
eurjchem-959	106	24	b3lyp	b3lyp	PROPN
eurjchem-959	107	1	c1	c1	PROPN
eurjchem-959	107	2	112.9	112.9	NUM
eurjchem-959	107	3	a	a	DET
eurjchem-959	107	4	111.9	111.9	NUM
eurjchem-959	107	5	116.1	116.1	NUM
eurjchem-959	107	6	113.3	113.3	NUM
eurjchem-959	107	7	117.7	117.7	NUM
eurjchem-959	107	8	118.1	118.1	NUM
eurjchem-959	107	9	b	b	PROPN
eurjchem-959	107	10	119.0	119.0	NUM
eurjchem-959	107	11	115.0	115.0	NUM
eurjchem-959	107	12	115.8	115.8	NUM
eurjchem-959	107	13	c2	c2	PROPN
eurjchem-959	107	14	137.1	137.1	NUM
eurjchem-959	107	15	129.3	129.3	NUM
eurjchem-959	107	16	138.8	138.8	NUM
eurjchem-959	107	17	129.2	129.2	NUM
eurjchem-959	107	18	137.3	137.3	NUM
eurjchem-959	107	19	144.3	144.3	NUM
eurjchem-959	107	20	138.7	138.7	NUM
eurjchem-959	107	21	140.9	140.9	NUM
eurjchem-959	107	22	135.5	135.5	NUM
eurjchem-959	107	23	c3	c3	NOUN
eurjchem-959	107	24	156.0	156.0	NUM
eurjchem-959	107	25	152.2	152.2	NUM
eurjchem-959	107	26	160.1	160.1	NUM
eurjchem-959	107	27	155.1	155.1	NUM
eurjchem-959	107	28	137.3	137.3	NUM
eurjchem-959	107	29	164.0	164.0	NUM
eurjchem-959	107	30	163.7	163.7	NUM
eurjchem-959	107	31	159.7	159.7	NUM
eurjchem-959	107	32	159.0	159.0	NUM
eurjchem-959	107	33	c5	c5	PROPN
eurjchem-959	107	34	126.4	126.4	NUM
eurjchem-959	107	35	124.6	124.6	NUM
eurjchem-959	107	36	128.8	128.8	NUM
eurjchem-959	107	37	125.1	125.1	NUM
eurjchem-959	107	38	126.2	126.2	NUM
eurjchem-959	107	39	134.4	134.4	NUM
eurjchem-959	107	40	134.9	134.9	NUM
eurjchem-959	107	41	129.3	129.3	NUM
eurjchem-959	107	42	129.6	129.6	NUM
eurjchem-959	107	43	c6	c6	PROPN
eurjchem-959	107	44	111.3	111.3	NUM
eurjchem-959	107	45	111.8	111.8	NUM
eurjchem-959	107	46	115.2	115.2	NUM
eurjchem-959	107	47	113.8	113.8	NUM
eurjchem-959	107	48	106.5	106.5	NUM
eurjchem-959	107	49	117.3	117.3	NUM
eurjchem-959	107	50	119.9	119.9	NUM
eurjchem-959	107	51	112.6	112.6	NUM
eurjchem-959	107	52	114.3	114.3	NUM
eurjchem-959	107	53	c9	c9	NOUN
eurjchem-959	107	54	136.7	136.7	NUM
eurjchem-959	107	55	130.0	130.0	NUM
eurjchem-959	107	56	139.2	139.2	NUM
eurjchem-959	107	57	131.1	131.1	NUM
eurjchem-959	107	58	134.0	134.0	NUM
eurjchem-959	107	59	144.2	144.2	NUM
eurjchem-959	107	60	139.6	139.6	NUM
eurjchem-959	107	61	138.6	138.6	NUM
eurjchem-959	107	62	134.3	134.3	NUM
eurjchem-959	107	63	c10	c10	VERB
eurjchem-959	107	64	159.5	159.5	NUM
eurjchem-959	107	65	153.3	153.3	NUM
eurjchem-959	107	66	161.9	161.9	NUM
eurjchem-959	107	67	153.7	153.7	NUM
eurjchem-959	107	68	158.2	158.2	NUM
eurjchem-959	107	69	166.6	166.6	NUM
eurjchem-959	107	70	162.8	162.8	NUM
eurjchem-959	107	71	162.4	162.4	NUM
eurjchem-959	107	72	158.3	158.3	NUM
eurjchem-959	107	73	c11	c11	NOUN
eurjchem-959	107	74	128.4	128.4	NUM
eurjchem-959	107	75	124.0	124.0	NUM
eurjchem-959	107	76	130.6	130.6	NUM
eurjchem-959	107	77	124.5	124.5	NUM
eurjchem-959	107	78	127.9	127.9	NUM
eurjchem-959	107	79	135.3	135.3	NUM
eurjchem-959	107	80	133.2	133.2	NUM
eurjchem-959	107	81	132.2	132.2	NUM
eurjchem-959	107	82	130.3	130.3	NUM
eurjchem-959	107	83	c14	c14	NOUN
eurjchem-959	107	84	123.1	123.1	NUM
eurjchem-959	107	85	120.1	120.1	NUM
eurjchem-959	107	86	124.9	124.9	NUM
eurjchem-959	107	87	120.0	120.0	NUM
eurjchem-959	107	88	125.2	125.2	NUM
eurjchem-959	107	89	129.7	129.7	NUM
eurjchem-959	107	90	129.1	129.1	NUM
eurjchem-959	107	91	127.0	127.0	NUM
eurjchem-959	107	92	126.2	126.2	NUM
eurjchem-959	107	93	c15	c15	NOUN
eurjchem-959	107	94	128.0	128.0	NUM
eurjchem-959	107	95	125.2	125.2	NUM
eurjchem-959	107	96	129.8	129.8	NUM
eurjchem-959	107	97	125.4	125.4	NUM
eurjchem-959	107	98	122.6	122.6	NUM
eurjchem-959	107	99	135.1	135.1	NUM
eurjchem-959	107	100	134.42	134.42	NUM
eurjchem-959	107	101	130.8	130.8	NUM
eurjchem-959	107	102	130.4	130.4	NUM
eurjchem-959	107	103	c18	c18	NOUN
eurjchem-959	107	104	54.0	54.0	NUM
eurjchem-959	107	105	61.3	61.3	NUM
eurjchem-959	107	106	56.2	56.2	NUM
eurjchem-959	107	107	63.5	63.5	NUM
eurjchem-959	107	108	54.8	54.8	NUM
eurjchem-959	107	109	56.8	56.8	NUM
eurjchem-959	107	110	65.6	65.6	NUM
eurjchem-959	107	111	55.1	55.1	NUM
eurjchem-959	107	112	64.1	64.1	NUM
eurjchem-959	107	113	c19	c19	NOUN
eurjchem-959	107	114	129.87	129.87	NUM
eurjchem-959	107	115	124.9	124.9	NUM
eurjchem-959	107	116	131.3	131.3	NUM
eurjchem-959	107	117	124.6	124.6	NUM
eurjchem-959	107	118	129.3	129.3	NUM
eurjchem-959	107	119	136.7	136.7	NUM
eurjchem-959	107	120	134.2	134.2	NUM
eurjchem-959	107	121	133.4	133.4	NUM
eurjchem-959	107	122	131.0	131.0	NUM
eurjchem-959	107	123	c22	c22	NOUN
eurjchem-959	107	124	30.2	30.2	NUM
eurjchem-959	107	125	32.8	32.8	NUM
eurjchem-959	107	126	29.8	29.8	NUM
eurjchem-959	107	127	33.2	33.2	NUM
eurjchem-959	107	128	27.4	27.4	NUM
eurjchem-959	107	129	32.0	32.0	NUM
eurjchem-959	107	130	35.6	35.6	NUM
eurjchem-959	107	131	31.1	31.1	NUM
eurjchem-959	107	132	35.6	35.6	NUM
eurjchem-959	107	133	c26	c26	NOUN
eurjchem-959	107	134	43.2	43.2	NUM
eurjchem-959	107	135	47.7	47.7	NUM
eurjchem-959	107	136	45.2	45.2	NUM
eurjchem-959	107	137	50.4	50.4	NUM
eurjchem-959	107	138	50.7	50.7	NUM
eurjchem-959	107	139	44.5	44.5	NUM
eurjchem-959	107	140	50.6	50.6	NUM
eurjchem-959	107	141	43.5	43.5	NUM
eurjchem-959	107	142	49.8	49.8	NUM
eurjchem-959	107	143	c32	c32	NOUN
eurjchem-959	107	144	50.3	50.3	NUM
eurjchem-959	107	145	57.2	57.2	NUM
eurjchem-959	107	146	52.1	52.1	NUM
eurjchem-959	107	147	58.9	58.9	NUM
eurjchem-959	107	148	53.0	53.0	NUM
eurjchem-959	107	149	52.9	52.9	NUM
eurjchem-959	107	150	61.7	61.7	NUM
eurjchem-959	107	151	51.4	51.4	NUM
eurjchem-959	107	152	60.2	60.2	NUM
eurjchem-959	107	153	c33	c33	NOUN
eurjchem-959	107	154	42.9	42.9	NUM
eurjchem-959	107	155	48.5	48.5	NUM
eurjchem-959	107	156	44.7	44.7	NUM
eurjchem-959	107	157	50.6	50.6	NUM
eurjchem-959	107	158	53.0	53.0	NUM
eurjchem-959	107	159	44.8	44.8	NUM
eurjchem-959	107	160	52.2	52.2	NUM
eurjchem-959	107	161	43.6	43.6	NUM
eurjchem-959	107	162	51.1	51.1	NUM
eurjchem-959	107	163	c34	c34	NOUN
eurjchem-959	107	164	42.4	42.4	NUM
eurjchem-959	107	165	47.2	47.2	NUM
eurjchem-959	107	166	44.4	44.4	NUM
eurjchem-959	107	167	49.4	49.4	NUM
eurjchem-959	107	168	53.0	53.0	NUM
eurjchem-959	107	169	44.2	44.2	NUM
eurjchem-959	107	170	50.5	50.5	NUM
eurjchem-959	107	171	43.1	43.1	NUM
eurjchem-959	107	172	49.4	49.4	NUM
eurjchem-959	107	173	c35	c35	NOUN
eurjchem-959	107	174	39.7	39.7	NUM
eurjchem-959	107	175	43.6	43.6	NUM
eurjchem-959	107	176	41.6	41.6	NUM
eurjchem-959	107	177	45.8	45.8	NUM
eurjchem-959	107	178	53.0	53.0	NUM
eurjchem-959	107	179	41.3	41.3	NUM
eurjchem-959	107	180	46.6	46.6	NUM
eurjchem-959	107	181	40.2	40.2	NUM
eurjchem-959	107	182	45.5	45.5	NUM
eurjchem-959	107	183	c45	c45	NOUN
eurjchem-959	107	184	51.2	51.2	NUM
eurjchem-959	107	185	57.3	57.3	NUM
eurjchem-959	107	186	53.3	53.3	NUM
eurjchem-959	107	187	60.0	60.0	NUM
eurjchem-959	107	188	50.7	50.7	NUM
eurjchem-959	107	189	53.8	53.8	NUM
eurjchem-959	107	190	62.1	62.1	NUM
eurjchem-959	107	191	52.8	52.8	NUM
eurjchem-959	107	192	61.3	61.3	NUM
eurjchem-959	107	193	c46	c46	NOUN
eurjchem-959	107	194	32.0	32.0	NUM
eurjchem-959	107	195	36.4	36.4	NUM
eurjchem-959	107	196	31.5	31.5	NUM
eurjchem-959	107	197	37.21	37.21	NUM
eurjchem-959	107	198	27.4	27.4	NUM
eurjchem-959	107	199	34.0	34.0	NUM
eurjchem-959	107	200	40.3	40.3	NUM
eurjchem-959	107	201	33.3	33.3	NUM
eurjchem-959	107	202	40.5	40.5	NUM
eurjchem-959	107	203	c49	c49	NOUN
eurjchem-959	107	204	48.1	48.1	NUM
eurjchem-959	107	205	53.9	53.9	NUM
eurjchem-959	107	206	50.3	50.3	NUM
eurjchem-959	107	207	56.8	56.8	NUM
eurjchem-959	107	208	54.8	54.8	NUM
eurjchem-959	107	209	50.1	50.1	NUM
eurjchem-959	107	210	57.6	57.6	NUM
eurjchem-959	107	211	48.6	48.6	NUM
eurjchem-959	107	212	56.1	56.1	NUM
eurjchem-959	107	213	c55	c55	NOUN
eurjchem-959	107	214	159.3	159.3	NUM
eurjchem-959	107	215	154.4	154.4	NUM
eurjchem-959	107	216	162.6	162.6	NUM
eurjchem-959	107	217	157.1	157.1	NUM
eurjchem-959	107	218	158.2	158.2	NUM
eurjchem-959	107	219	167.3	167.3	NUM
eurjchem-959	107	220	165.6	165.6	NUM
eurjchem-959	107	221	162.5	162.5	NUM
eurjchem-959	107	222	161.0	161.0	NUM
eurjchem-959	107	223	c56	c56	NOUN
eurjchem-959	107	224	108.4	108.4	NUM
eurjchem-959	107	225	110.4	110.4	NUM
eurjchem-959	107	226	113.0	113.0	NUM
eurjchem-959	107	227	114.0	114.0	NUM
eurjchem-959	107	228	106.5	106.5	NUM
eurjchem-959	107	229	114.4	114.4	NUM
eurjchem-959	107	230	118.2	118.2	NUM
eurjchem-959	107	231	109.3	109.3	NUM
eurjchem-959	107	232	113.0	113.0	NUM
eurjchem-959	107	233	a	a	DET
eurjchem-959	107	234	computed	computed	ADJ
eurjchem-959	107	235	data	datum	NOUN
eurjchem-959	107	236	at	at	ADP
eurjchem-959	107	237	6‐31g(2d	6‐31g(2d	NUM
eurjchem-959	107	238	,	,	PUNCT
eurjchem-959	107	239	p	p	NOUN
eurjchem-959	107	240	)	)	PUNCT
eurjchem-959	107	241	for	for	ADP
eurjchem-959	107	242	all	all	DET
eurjchem-959	107	243	atoms	atom	NOUN
eurjchem-959	107	244	.	.	PUNCT
eurjchem-959	108	1	b	b	NUM
eurjchem-959	108	2	computed	compute	VERB
eurjchem-959	108	3	data	datum	NOUN
eurjchem-959	108	4	at	at	ADP
eurjchem-959	108	5	6‐311++g(d	6‐311++g(d	NUM
eurjchem-959	108	6	,	,	PUNCT
eurjchem-959	108	7	p	p	NOUN
eurjchem-959	108	8	)	)	PUNCT
eurjchem-959	108	9	for	for	ADP
eurjchem-959	108	10	all	all	DET
eurjchem-959	108	11	atoms	atom	NOUN
eurjchem-959	108	12	.	.	PUNCT
eurjchem-959	109	1	rezaeivala	rezaeivala	PROPN
eurjchem-959	109	2	and	and	CCONJ
eurjchem-959	109	3	daftari	daftari	PROPN
eurjchem-959	109	4	/	/	SYM
eurjchem-959	109	5	european	european	PROPN
eurjchem-959	109	6	journal	journal	PROPN
eurjchem-959	109	7	of	of	ADP
eurjchem-959	109	8	chemistry	chemistry	NOUN
eurjchem-959	109	9	5	5	NUM
eurjchem-959	109	10	(	(	PUNCT
eurjchem-959	109	11	2	2	NUM
eurjchem-959	109	12	)	)	PUNCT
eurjchem-959	109	13	(	(	PUNCT
eurjchem-959	109	14	2014	2014	NUM
eurjchem-959	109	15	)	)	PUNCT
eurjchem-959	109	16	343‐350	343‐350	NUM
eurjchem-959	109	17	349	349	NUM
eurjchem-959	109	18	table	table	NOUN
eurjchem-959	109	19	7	7	NUM
eurjchem-959	109	20	.	.	NUM
eurjchem-959	109	21	continued	continue	VERB
eurjchem-959	109	22	.	.	PUNCT
eurjchem-959	110	1	atoms	atom	NOUN
eurjchem-959	110	2	giao	giao	VERB
eurjchem-959	110	3	csgt	csgt	NOUN
eurjchem-959	110	4	experimental	experimental	PROPN
eurjchem-959	110	5	hf	hf	PROPN
eurjchem-959	110	6	b3lyp	b3lyp	PROPN
eurjchem-959	110	7	hf	hf	PRON
eurjchem-959	110	8	b3lyp	b3lyp	PROPN
eurjchem-959	111	1	c58	c58	NOUN
eurjchem-959	111	2	134.2	134.2	NUM
eurjchem-959	111	3	128.6	128.6	NUM
eurjchem-959	111	4	136.7	136.7	NUM
eurjchem-959	111	5	129.7	129.7	NUM
eurjchem-959	111	6	134.0	134.0	NUM
eurjchem-959	111	7	141.8	141.8	NUM
eurjchem-959	111	8	138.4	138.4	NUM
eurjchem-959	111	9	136.2	136.2	NUM
eurjchem-959	111	10	132.9	132.9	NUM
eurjchem-959	111	11	c59	c59	NOUN
eurjchem-959	111	12	152.4	152.4	NUM
eurjchem-959	111	13	148.2	148.2	NUM
eurjchem-959	111	14	156.9	156.9	NUM
eurjchem-959	111	15	151.1	151.1	NUM
eurjchem-959	111	16	137.3	137.3	NUM
eurjchem-959	111	17	160.3	160.3	NUM
eurjchem-959	111	18	159.0	159.0	NUM
eurjchem-959	111	19	156.2	156.2	NUM
eurjchem-959	111	20	154.5	154.5	NUM
eurjchem-959	111	21	c60	c60	NOUN
eurjchem-959	111	22	125.9	125.9	NUM
eurjchem-959	111	23	123.8	123.8	NUM
eurjchem-959	111	24	128.4	128.4	NUM
eurjchem-959	111	25	124.5	124.5	NUM
eurjchem-959	111	26	126.2	126.2	NUM
eurjchem-959	111	27	133.9	133.9	NUM
eurjchem-959	111	28	134.3	134.3	NUM
eurjchem-959	111	29	128.7	128.7	NUM
eurjchem-959	111	30	128.7	128.7	NUM
eurjchem-959	111	31	c61	c61	PROPN
eurjchem-959	111	32	116.1	116.1	NUM
eurjchem-959	111	33	113.5	113.5	NUM
eurjchem-959	111	34	118.8	118.8	NUM
eurjchem-959	111	35	114.1	114.1	NUM
eurjchem-959	111	36	117.7	117.7	NUM
eurjchem-959	111	37	122.7	122.7	NUM
eurjchem-959	111	38	122.2	122.2	NUM
eurjchem-959	111	39	119.3	119.3	NUM
eurjchem-959	111	40	118.5	118.5	NUM
eurjchem-959	111	41	c63	c63	NOUN
eurjchem-959	111	42	121.8	121.8	NUM
eurjchem-959	111	43	119.3	119.3	NUM
eurjchem-959	111	44	123.9	123.9	NUM
eurjchem-959	111	45	119.7	119.7	NUM
eurjchem-959	111	46	122.6	122.6	NUM
eurjchem-959	111	47	128.3	128.3	NUM
eurjchem-959	111	48	127.9	127.9	NUM
eurjchem-959	111	49	125.0	125.0	NUM
eurjchem-959	111	50	124.6	124.6	NUM
eurjchem-959	111	51	c64	c64	PROPN
eurjchem-959	111	52	135.1	135.1	NUM
eurjchem-959	111	53	128.7	128.7	NUM
eurjchem-959	111	54	137.0	137.0	NUM
eurjchem-959	111	55	128.7	128.7	NUM
eurjchem-959	111	56	137.3	137.3	NUM
eurjchem-959	111	57	142.3	142.3	NUM
eurjchem-959	111	58	138.1	138.1	NUM
eurjchem-959	111	59	139.2	139.2	NUM
eurjchem-959	111	60	135.0	135.0	NUM
eurjchem-959	111	61	c65	c65	NOUN
eurjchem-959	111	62	129.5	129.5	NUM
eurjchem-959	111	63	123.4	123.4	NUM
eurjchem-959	111	64	130.8	130.8	NUM
eurjchem-959	111	65	123.0	123.0	NUM
eurjchem-959	111	66	129.3	129.3	NUM
eurjchem-959	111	67	136.7	136.7	NUM
eurjchem-959	111	68	132.9	132.9	NUM
eurjchem-959	111	69	133.3	133.3	NUM
eurjchem-959	111	70	129.8	129.8	NUM
eurjchem-959	111	71	c66	c66	NOUN
eurjchem-959	111	72	130.1	130.1	NUM
eurjchem-959	111	73	125.4	125.4	NUM
eurjchem-959	111	74	132.1	132.1	NUM
eurjchem-959	111	75	125.3	125.3	NUM
eurjchem-959	111	76	127.9	127.9	NUM
eurjchem-959	111	77	137.2	137.2	NUM
eurjchem-959	111	78	134.5	134.5	NUM
eurjchem-959	111	79	133.7	133.7	NUM
eurjchem-959	111	80	131.0	131.0	NUM
eurjchem-959	111	81	c70	c70	NOUN
eurjchem-959	111	82	122.5	122.5	NUM
eurjchem-959	111	83	119.9	119.9	NUM
eurjchem-959	111	84	124.3	124.3	NUM
eurjchem-959	111	85	119.6	119.6	NUM
eurjchem-959	111	86	125.2	125.2	NUM
eurjchem-959	111	87	129.2	129.2	NUM
eurjchem-959	111	88	128.9	128.9	NUM
eurjchem-959	111	89	124.3	124.3	NUM
eurjchem-959	111	90	119.6	119.6	NUM
eurjchem-959	111	91	a	a	DET
eurjchem-959	111	92	computed	computed	ADJ
eurjchem-959	111	93	data	datum	NOUN
eurjchem-959	111	94	at	at	ADP
eurjchem-959	111	95	6‐31g(2d	6‐31g(2d	NUM
eurjchem-959	111	96	,	,	PUNCT
eurjchem-959	111	97	p	p	NOUN
eurjchem-959	111	98	)	)	PUNCT
eurjchem-959	111	99	for	for	ADP
eurjchem-959	111	100	all	all	DET
eurjchem-959	111	101	atoms	atom	NOUN
eurjchem-959	111	102	.	.	PUNCT
eurjchem-959	112	1	b	b	NUM
eurjchem-959	112	2	computed	compute	VERB
eurjchem-959	112	3	data	datum	NOUN
eurjchem-959	112	4	at	at	ADP
eurjchem-959	112	5	6‐311++g(d	6‐311++g(d	NUM
eurjchem-959	112	6	,	,	PUNCT
eurjchem-959	112	7	p	p	NOUN
eurjchem-959	112	8	)	)	PUNCT
eurjchem-959	112	9	for	for	ADP
eurjchem-959	112	10	all	all	DET
eurjchem-959	112	11	atoms	atom	NOUN
eurjchem-959	112	12	.	.	PUNCT
eurjchem-959	113	1	table	table	NOUN
eurjchem-959	113	2	8	8	NUM
eurjchem-959	113	3	.	.	PUNCT
eurjchem-959	114	1	comparison	comparison	NOUN
eurjchem-959	114	2	between	between	ADP
eurjchem-959	114	3	experimental	experimental	ADJ
eurjchem-959	114	4	and	and	CCONJ
eurjchem-959	114	5	calculated	calculated	ADJ
eurjchem-959	114	6	chemical	chemical	ADJ
eurjchem-959	114	7	shifts	shift	NOUN
eurjchem-959	114	8	(	(	PUNCT
eurjchem-959	114	9	ppm	ppm	NOUN
eurjchem-959	114	10	)	)	PUNCT
eurjchem-959	114	11	of	of	ADP
eurjchem-959	114	12	l8	l8	PROPN
eurjchem-959	114	13	.	.	PUNCT
eurjchem-959	115	1	atoms	atom	NOUN
eurjchem-959	115	2	giao	giao	VERB
eurjchem-959	115	3	csgt	csgt	NOUN
eurjchem-959	115	4	experimental	experimental	PROPN
eurjchem-959	115	5	hf	hf	PROPN
eurjchem-959	115	6	b3lyp	b3lyp	PROPN
eurjchem-959	115	7	hf	hf	PROPN
eurjchem-959	115	8	b3lyp	b3lyp	PROPN
eurjchem-959	116	1	c1	c1	PROPN
eurjchem-959	116	2	150.8	150.8	NUM
eurjchem-959	117	1	a	a	PRON
eurjchem-959	117	2	145.3	145.3	NUM
eurjchem-959	117	3	153.1	153.1	NUM
eurjchem-959	117	4	145.7	145.7	NUM
eurjchem-959	117	5	148.4	148.4	NUM
eurjchem-959	117	6	158.5	158.5	NUM
eurjchem-959	117	7	b	b	PROPN
eurjchem-959	117	8	155.4	155.4	NUM
eurjchem-959	117	9	152.7	152.7	NUM
eurjchem-959	117	10	149.8	149.8	NUM
eurjchem-959	117	11	c2	c2	PROPN
eurjchem-959	117	12	121.4	121.4	NUM
eurjchem-959	117	13	120.0	120.0	NUM
eurjchem-959	117	14	122.5	122.5	NUM
eurjchem-959	117	15	119.0	119.0	NUM
eurjchem-959	117	16	123.7	123.7	NUM
eurjchem-959	117	17	127.7	127.7	NUM
eurjchem-959	117	18	128.7	128.7	NUM
eurjchem-959	117	19	124.7	124.7	NUM
eurjchem-959	117	20	125.7	125.7	NUM
eurjchem-959	117	21	c5	c5	PROPN
eurjchem-959	117	22	138.7	138.7	NUM
eurjchem-959	117	23	130.3\	130.3\	NUM
eurjchem-959	117	24	140.0	140.0	NUM
eurjchem-959	117	25	130.2	130.2	NUM
eurjchem-959	117	26	135.5	135.5	NUM
eurjchem-959	117	27	146.2	146.2	NUM
eurjchem-959	117	28	140.4	140.4	NUM
eurjchem-959	117	29	142.1	142.1	NUM
eurjchem-959	117	30	136.6	136.6	NUM
eurjchem-959	117	31	c6	c6	PROPN
eurjchem-959	117	32	157.6	157.6	NUM
eurjchem-959	117	33	151.5	151.5	NUM
eurjchem-959	117	34	159.5	159.5	NUM
eurjchem-959	117	35	151.9	151.9	NUM
eurjchem-959	117	36	153.7	153.7	NUM
eurjchem-959	117	37	165.6	165.6	NUM
eurjchem-959	117	38	162.2	162.2	NUM
eurjchem-959	117	39	159.0	159.0	NUM
eurjchem-959	117	40	155.6	155.6	NUM
eurjchem-959	117	41	c8	c8	NOUN
eurjchem-959	117	42	119.6	119.6	NUM
eurjchem-959	117	43	117.9	117.9	NUM
eurjchem-959	117	44	121.4	121.4	NUM
eurjchem-959	117	45	117.6	117.6	NUM
eurjchem-959	117	46	120.2	120.2	NUM
eurjchem-959	117	47	125.9	125.9	NUM
eurjchem-959	117	48	126.1	126.1	NUM
eurjchem-959	117	49	120.9	120.9	NUM
eurjchem-959	117	50	121.3	121.3	NUM
eurjchem-959	117	51	c9	c9	NOUN
eurjchem-959	117	52	160.9	160.9	NUM
eurjchem-959	117	53	156.9	156.9	NUM
eurjchem-959	117	54	163.6	163.6	NUM
eurjchem-959	117	55	158.4	158.4	NUM
eurjchem-959	117	56	161.1	161.1	NUM
eurjchem-959	117	57	168.7	168.7	NUM
eurjchem-959	117	58	167.8	167.8	NUM
eurjchem-959	117	59	164.2	164.2	NUM
eurjchem-959	117	60	163.4	163.4	NUM
eurjchem-959	117	61	c14	c14	NOUN
eurjchem-959	117	62	52.3	52.3	NUM
eurjchem-959	117	63	58.8	58.8	NUM
eurjchem-959	117	64	54.4	54.4	NUM
eurjchem-959	117	65	61.5	61.5	NUM
eurjchem-959	117	66	58.4	58.4	NUM
eurjchem-959	117	67	54.9	54.9	NUM
eurjchem-959	117	68	63.3	63.3	NUM
eurjchem-959	117	69	53.2	53.2	NUM
eurjchem-959	117	70	62.0	62.0	NUM
eurjchem-959	117	71	c15	c15	NOUN
eurjchem-959	117	72	29.4	29.4	NUM
eurjchem-959	117	73	32.2	32.2	NUM
eurjchem-959	117	74	29.1	29.1	NUM
eurjchem-959	117	75	32.6	32.6	NUM
eurjchem-959	117	76	27.0	27.0	NUM
eurjchem-959	117	77	31.3	31.3	NUM
eurjchem-959	117	78	35.0	35.0	NUM
eurjchem-959	117	79	30.3	30.3	NUM
eurjchem-959	117	80	35.0	35.0	NUM
eurjchem-959	117	81	c18	c18	NOUN
eurjchem-959	117	82	42.8	42.8	NUM
eurjchem-959	117	83	47.2	47.2	NUM
eurjchem-959	117	84	44.8	44.8	NUM
eurjchem-959	117	85	50.0	50.0	NUM
eurjchem-959	117	86	55.2	55.2	NUM
eurjchem-959	117	87	44.1	44.1	NUM
eurjchem-959	117	88	50.1	50.1	NUM
eurjchem-959	117	89	43.0	43.0	NUM
eurjchem-959	117	90	49.3	49.3	NUM
eurjchem-959	117	91	c24	c24	NOUN
eurjchem-959	117	92	50.2	50.2	NUM
eurjchem-959	117	93	56.8	56.8	NUM
eurjchem-959	117	94	51.9	51.9	NUM
eurjchem-959	117	95	58.6	58.6	NUM
eurjchem-959	117	96	52.3	52.3	NUM
eurjchem-959	117	97	52.8	52.8	NUM
eurjchem-959	117	98	61.3	61.3	NUM
eurjchem-959	117	99	51.3	51.3	NUM
eurjchem-959	117	100	59.9	59.9	NUM
eurjchem-959	117	101	c25	c25	PROPN
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eurjchem-959	117	103	48.0	48.0	NUM
eurjchem-959	117	104	44.5	44.5	NUM
eurjchem-959	117	105	50.2	50.2	NUM
eurjchem-959	117	106	52.3	52.3	NUM
eurjchem-959	117	107	44.6	44.6	NUM
eurjchem-959	117	108	51.7	51.7	NUM
eurjchem-959	117	109	43.3	43.3	NUM
eurjchem-959	117	110	50.7	50.7	NUM
eurjchem-959	117	111	c26	c26	NOUN
eurjchem-959	117	112	42.2	42.2	NUM
eurjchem-959	117	113	46.9	46.9	NUM
eurjchem-959	117	114	44.2	44.2	NUM
eurjchem-959	117	115	49.2	49.2	NUM
eurjchem-959	117	116	52.3	52.3	NUM
eurjchem-959	117	117	44.0	44.0	NUM
eurjchem-959	117	118	50.2	50.2	NUM
eurjchem-959	117	119	42.9	42.9	NUM
eurjchem-959	117	120	49.2	49.2	NUM
eurjchem-959	117	121	c27	c27	NOUN
eurjchem-959	117	122	39.6	39.6	NUM
eurjchem-959	117	123	43.6	43.6	NUM
eurjchem-959	117	124	41.6	41.6	NUM
eurjchem-959	117	125	45.8	45.8	NUM
eurjchem-959	117	126	52.3	52.3	NUM
eurjchem-959	117	127	41.3	41.3	NUM
eurjchem-959	117	128	46.6	46.6	NUM
eurjchem-959	117	129	40.2	40.2	NUM
eurjchem-959	117	130	45.5	45.5	NUM
eurjchem-959	117	131	c37	c37	NOUN
eurjchem-959	117	132	51.1	51.1	NUM
eurjchem-959	117	133	57.6	57.6	NUM
eurjchem-959	117	134	53.3	53.3	NUM
eurjchem-959	117	135	60.3	60.3	NUM
eurjchem-959	117	136	55.2	55.2	NUM
eurjchem-959	117	137	53.7	53.7	NUM
eurjchem-959	117	138	62.3	62.3	NUM
eurjchem-959	117	139	53.0	53.0	NUM
eurjchem-959	117	140	61.6	61.6	NUM
eurjchem-959	117	141	c38	c38	NOUN
eurjchem-959	117	142	32.3	32.3	NUM
eurjchem-959	117	143	36.5	36.5	NUM
eurjchem-959	117	144	32.1	32.1	NUM
eurjchem-959	117	145	37.6	37.6	NUM
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eurjchem-959	117	147	34.2	34.2	NUM
eurjchem-959	117	148	40.4	40.4	NUM
eurjchem-959	117	149	33.3	33.3	NUM
eurjchem-959	117	150	40.3	40.3	NUM
eurjchem-959	117	151	c41	c41	NOUN
eurjchem-959	117	152	48.5	48.5	NUM
eurjchem-959	117	153	54.9	54.9	NUM
eurjchem-959	117	154	50.9	50.9	NUM
eurjchem-959	117	155	57.8	57.8	NUM
eurjchem-959	117	156	58.4	58.4	NUM
eurjchem-959	117	157	50.9	50.9	NUM
eurjchem-959	117	158	59.2	59.2	NUM
eurjchem-959	117	159	48.9	48.9	NUM
eurjchem-959	117	160	57.1	57.1	NUM
eurjchem-959	117	161	c47	c47	NOUN
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eurjchem-959	117	163	150.6	150.6	NUM
eurjchem-959	117	164	156.2	156.2	NUM
eurjchem-959	117	165	152.7	152.7	NUM
eurjchem-959	117	166	161.1	161.1	NUM
eurjchem-959	117	167	160.2	160.2	NUM
eurjchem-959	117	168	161.3	161.3	NUM
eurjchem-959	117	169	156.4	156.4	NUM
eurjchem-959	117	170	157.6	157.6	NUM
eurjchem-959	117	171	c48	c48	NOUN
eurjchem-959	117	172	155.2	155.2	NUM
eurjchem-959	117	173	148.3	148.3	NUM
eurjchem-959	117	174	157.0	157.0	NUM
eurjchem-959	117	175	148.2	148.2	NUM
eurjchem-959	117	176	153.7	153.7	NUM
eurjchem-959	117	177	163.1	163.1	NUM
eurjchem-959	117	178	158.6	158.6	NUM
eurjchem-959	117	179	156.3	156.3	NUM
eurjchem-959	117	180	151.2	151.2	NUM
eurjchem-959	117	181	c50	c50	NOUN
eurjchem-959	117	182	124.8	124.8	NUM
eurjchem-959	117	183	124.5	124.5	NUM
eurjchem-959	117	184	126.4	126.4	NUM
eurjchem-959	117	185	124.0	124.0	NUM
eurjchem-959	117	186	120.2	120.2	NUM
eurjchem-959	117	187	131.0	131.0	NUM
eurjchem-959	117	188	132.9	132.9	NUM
eurjchem-959	117	189	127.2	127.2	NUM
eurjchem-959	117	190	129.1	129.1	NUM
eurjchem-959	117	191	c52	c52	VERB
eurjchem-959	117	192	139.5	139.5	NUM
eurjchem-959	117	193	131.6	131.6	NUM
eurjchem-959	117	194	140.7	140.7	NUM
eurjchem-959	117	195	131.2	131.2	NUM
eurjchem-959	117	196	135.5	135.5	NUM
eurjchem-959	117	197	147.3	147.3	NUM
eurjchem-959	117	198	141.9	141.9	NUM
eurjchem-959	117	199	142.9	142.9	NUM
eurjchem-959	117	200	137.8	137.8	NUM
eurjchem-959	117	201	c53	c53	NOUN
eurjchem-959	117	202	151.4	151.4	NUM
eurjchem-959	117	203	145.4	145.4	NUM
eurjchem-959	117	204	153.6	153.6	NUM
eurjchem-959	117	205	145.7	145.7	NUM
eurjchem-959	117	206	148.4	148.4	NUM
eurjchem-959	117	207	158.9	158.9	NUM
eurjchem-959	117	208	155.2	155.2	NUM
eurjchem-959	117	209	153.0	153.0	NUM
eurjchem-959	117	210	149.5	149.5	NUM
eurjchem-959	117	211	c55	c55	NOUN
eurjchem-959	117	212	120.6	120.6	NUM
eurjchem-959	117	213	118.3	118.3	NUM
eurjchem-959	117	214	121.7	121.7	NUM
eurjchem-959	117	215	117.3	117.3	NUM
eurjchem-959	117	216	123.7	123.7	NUM
eurjchem-959	117	217	127.1	127.1	NUM
eurjchem-959	117	218	127.0	127.0	NUM
eurjchem-959	117	219	123.6	123.6	NUM
eurjchem-959	117	220	123.5	123.5	NUM
eurjchem-959	117	221	a	a	DET
eurjchem-959	117	222	computed	compute	VERB
eurjchem-959	117	223	data	datum	NOUN
eurjchem-959	117	224	at	at	ADP
eurjchem-959	117	225	6‐31g(2d	6‐31g(2d	NUM
eurjchem-959	117	226	,	,	PUNCT
eurjchem-959	117	227	p	p	NOUN
eurjchem-959	117	228	)	)	PUNCT
eurjchem-959	117	229	for	for	ADP
eurjchem-959	117	230	all	all	DET
eurjchem-959	117	231	atoms	atom	NOUN
eurjchem-959	117	232	.	.	PUNCT
eurjchem-959	118	1	b	b	NUM
eurjchem-959	118	2	computed	compute	VERB
eurjchem-959	118	3	data	datum	NOUN
eurjchem-959	118	4	at	at	ADP
eurjchem-959	118	5	6‐311++g(d	6‐311++g(d	NUM
eurjchem-959	118	6	,	,	PUNCT
eurjchem-959	118	7	p	p	NOUN
eurjchem-959	118	8	)	)	PUNCT
eurjchem-959	118	9	for	for	ADP
eurjchem-959	118	10	all	all	DET
eurjchem-959	118	11	atoms	atom	NOUN
eurjchem-959	118	12	.	.	PUNCT
eurjchem-959	119	1	the	the	DET
eurjchem-959	119	2	results	result	NOUN
eurjchem-959	119	3	show	show	VERB
eurjchem-959	119	4	that	that	SCONJ
eurjchem-959	119	5	when	when	SCONJ
eurjchem-959	119	6	the	the	DET
eurjchem-959	119	7	molecular	molecular	ADJ
eurjchem-959	119	8	weight	weight	NOUN
eurjchem-959	119	9	of	of	ADP
eurjchem-959	119	10	ligands	ligand	NOUN
eurjchem-959	119	11	is	be	AUX
eurjchem-959	119	12	higher	high	ADJ
eurjchem-959	119	13	,	,	PUNCT
eurjchem-959	119	14	b3lyp	b3lyp	X
eurjchem-959	119	15	is	be	AUX
eurjchem-959	119	16	more	more	ADV
eurjchem-959	119	17	appropriate	appropriate	ADJ
eurjchem-959	119	18	than	than	ADP
eurjchem-959	119	19	hf	hf	ADV
eurjchem-959	119	20	as	as	SCONJ
eurjchem-959	119	21	it	it	PRON
eurjchem-959	119	22	is	be	AUX
eurjchem-959	119	23	obvious	obvious	ADJ
eurjchem-959	119	24	in	in	ADP
eurjchem-959	119	25	comparison	comparison	NOUN
eurjchem-959	119	26	of	of	ADP
eurjchem-959	119	27	l3	l3	PROPN
eurjchem-959	119	28	and	and	CCONJ
eurjchem-959	119	29	l6	l6	PROPN
eurjchem-959	119	30	,	,	PUNCT
eurjchem-959	119	31	l4	l4	PROPN
eurjchem-959	119	32	and	and	CCONJ
eurjchem-959	119	33	l8	l8	PROPN
eurjchem-959	119	34	.	.	PUNCT
eurjchem-959	120	1	b3lyp/6‐311g(2d	b3lyp/6‐311g(2d	PROPN
eurjchem-959	120	2	,	,	PUNCT
eurjchem-959	120	3	p	p	NOUN
eurjchem-959	120	4	)	)	PUNCT
eurjchem-959	120	5	is	be	AUX
eurjchem-959	120	6	the	the	DET
eurjchem-959	120	7	recommended	recommend	VERB
eurjchem-959	120	8	method	method	NOUN
eurjchem-959	120	9	by	by	ADP
eurjchem-959	120	10	cheeseman	cheeseman	PROPN
eurjchem-959	120	11	et	et	PROPN
eurjchem-959	120	12	al	al	PROPN
eurjchem-959	120	13	.	.	PROPN
eurjchem-959	121	1	for	for	ADP
eurjchem-959	121	2	calculating	calculate	VERB
eurjchem-959	121	3	isotropic	isotropic	ADJ
eurjchem-959	121	4	nmr	nmr	NOUN
eurjchem-959	121	5	chemical	chemical	ADJ
eurjchem-959	121	6	shifts	shift	NOUN
eurjchem-959	121	7	[	[	X
eurjchem-959	121	8	40	40	NUM
eurjchem-959	121	9	]	]	PUNCT
eurjchem-959	121	10	.	.	PUNCT
eurjchem-959	122	1	the	the	DET
eurjchem-959	122	2	best	good	ADJ
eurjchem-959	122	3	basis	basis	NOUN
eurjchem-959	122	4	set	set	VERB
eurjchem-959	122	5	for	for	ADP
eurjchem-959	122	6	13c	13c	NOUN
eurjchem-959	122	7	nmr	nmr	NOUN
eurjchem-959	122	8	chemical	chemical	ADJ
eurjchem-959	122	9	shifts	shift	NOUN
eurjchem-959	122	10	calculation	calculation	NOUN
eurjchem-959	122	11	of	of	ADP
eurjchem-959	122	12	these	these	DET
eurjchem-959	122	13	ligands	ligand	NOUN
eurjchem-959	122	14	is	be	AUX
eurjchem-959	122	15	b3lyp/6‐311g++(d	b3lyp/6‐311g++(d	ADJ
eurjchem-959	122	16	,	,	PUNCT
eurjchem-959	122	17	p	p	NOUN
eurjchem-959	122	18	)	)	PUNCT
eurjchem-959	122	19	because	because	SCONJ
eurjchem-959	122	20	all	all	PRON
eurjchem-959	122	21	of	of	ADP
eurjchem-959	122	22	my	my	PRON
eurjchem-959	122	23	ligands	ligand	NOUN
eurjchem-959	122	24	are	be	AUX
eurjchem-959	122	25	neutral	neutral	ADJ
eurjchem-959	122	26	.	.	PUNCT
eurjchem-959	123	1	to	to	PART
eurjchem-959	123	2	clarify	clarify	VERB
eurjchem-959	123	3	the	the	DET
eurjchem-959	123	4	relation	relation	NOUN
eurjchem-959	123	5	between	between	ADP
eurjchem-959	123	6	theoretical	theoretical	ADJ
eurjchem-959	123	7	and	and	CCONJ
eurjchem-959	123	8	experimental	experimental	ADJ
eurjchem-959	123	9	values	value	NOUN
eurjchem-959	123	10	of	of	ADP
eurjchem-959	123	11	nmr	nmr	NOUN
eurjchem-959	123	12	shielding	shielding	NOUN
eurjchem-959	123	13	tensors	tensor	NOUN
eurjchem-959	123	14	,	,	PUNCT
eurjchem-959	123	15	the	the	DET
eurjchem-959	123	16	experimental	experimental	ADJ
eurjchem-959	123	17	data	datum	NOUN
eurjchem-959	123	18	are	be	AUX
eurjchem-959	123	19	plotted	plot	VERB
eurjchem-959	123	20	versus	versus	ADP
eurjchem-959	123	21	computed	computed	ADJ
eurjchem-959	123	22	values	value	NOUN
eurjchem-959	123	23	.	.	PUNCT
eurjchem-959	124	1	the	the	DET
eurjchem-959	124	2	r2	r2	PROPN
eurjchem-959	124	3	values	value	NOUN
eurjchem-959	124	4	as	as	SCONJ
eurjchem-959	124	5	shown	show	VERB
eurjchem-959	124	6	in	in	ADP
eurjchem-959	124	7	table	table	NOUN
eurjchem-959	124	8	9	9	NUM
eurjchem-959	124	9	.	.	PUNCT
eurjchem-959	125	1	there	there	PRON
eurjchem-959	125	2	are	be	VERB
eurjchem-959	125	3	good	good	ADJ
eurjchem-959	125	4	linear	linear	ADJ
eurjchem-959	125	5	relationships	relationship	NOUN
eurjchem-959	125	6	between	between	ADP
eurjchem-959	125	7	experimental	experimental	ADJ
eurjchem-959	125	8	and	and	CCONJ
eurjchem-959	125	9	theoretical	theoretical	ADJ
eurjchem-959	125	10	chemical	chemical	ADJ
eurjchem-959	125	11	shifts	shift	NOUN
eurjchem-959	125	12	.	.	PUNCT
eurjchem-959	126	1	differences	difference	NOUN
eurjchem-959	126	2	between	between	ADP
eurjchem-959	126	3	the	the	DET
eurjchem-959	126	4	calculated	calculate	VERB
eurjchem-959	126	5	and	and	CCONJ
eurjchem-959	126	6	measured	measured	ADJ
eurjchem-959	126	7	values	value	NOUN
eurjchem-959	126	8	may	may	AUX
eurjchem-959	126	9	be	be	AUX
eurjchem-959	126	10	a	a	DET
eurjchem-959	126	11	result	result	NOUN
eurjchem-959	126	12	of	of	ADP
eurjchem-959	126	13	solvent	solvent	ADJ
eurjchem-959	126	14	interactions	interaction	NOUN
eurjchem-959	126	15	.	.	PUNCT
eurjchem-959	127	1	the	the	DET
eurjchem-959	127	2	convergence	convergence	NOUN
eurjchem-959	127	3	of	of	ADP
eurjchem-959	127	4	giao	giao	NOUN
eurjchem-959	127	5	and	and	CCONJ
eurjchem-959	127	6	csgt	csgt	NOUN
eurjchem-959	127	7	methods	method	NOUN
eurjchem-959	127	8	with	with	ADP
eurjchem-959	127	9	respect	respect	NOUN
eurjchem-959	127	10	to	to	ADP
eurjchem-959	127	11	the	the	DET
eurjchem-959	127	12	basis	basis	NOUN
eurjchem-959	127	13	set	set	NOUN
eurjchem-959	127	14	is	be	AUX
eurjchem-959	127	15	demonstrated	demonstrate	VERB
eurjchem-959	127	16	in	in	ADP
eurjchem-959	127	17	tables	table	NOUN
eurjchem-959	127	18	2‐9	2‐9	NOUN
eurjchem-959	127	19	for	for	ADP
eurjchem-959	127	20	absolute	absolute	ADJ
eurjchem-959	127	21	shielding	shielding	NOUN
eurjchem-959	127	22	and	and	CCONJ
eurjchem-959	127	23	refers	refer	VERB
eurjchem-959	127	24	to	to	ADP
eurjchem-959	127	25	tms	tms	PROPN
eurjchem-959	127	26	calculated	calculate	VERB
eurjchem-959	127	27	at	at	ADP
eurjchem-959	127	28	the	the	DET
eurjchem-959	127	29	hartree‐fock	hartree‐fock	NOUN
eurjchem-959	127	30	and	and	CCONJ
eurjchem-959	127	31	dft	dft	PROPN
eurjchem-959	127	32	levels	level	NOUN
eurjchem-959	127	33	of	of	ADP
eurjchem-959	127	34	theory	theory	NOUN
eurjchem-959	127	35	.	.	PUNCT
eurjchem-959	128	1	the	the	DET
eurjchem-959	128	2	shielding	shielding	NOUN
eurjchem-959	128	3	constants	constant	NOUN
eurjchem-959	128	4	are	be	AUX
eurjchem-959	128	5	found	find	VERB
eurjchem-959	128	6	to	to	PART
eurjchem-959	128	7	converge	converge	VERB
eurjchem-959	128	8	to	to	ADP
eurjchem-959	128	9	the	the	DET
eurjchem-959	128	10	same	same	ADJ
eurjchem-959	128	11	value	value	NOUN
eurjchem-959	128	12	as	as	SCONJ
eurjchem-959	128	13	the	the	DET
eurjchem-959	128	14	basis	basis	NOUN
eurjchem-959	128	15	set	set	NOUN
eurjchem-959	128	16	used	use	VERB
eurjchem-959	128	17	here	here	ADV
eurjchem-959	128	18	.	.	PUNCT
eurjchem-959	129	1	the	the	DET
eurjchem-959	129	2	overall	overall	ADJ
eurjchem-959	129	3	quality	quality	NOUN
eurjchem-959	129	4	of	of	ADP
eurjchem-959	129	5	linear	linear	ADJ
eurjchem-959	129	6	correlation	correlation	NOUN
eurjchem-959	129	7	between	between	ADP
eurjchem-959	129	8	the	the	DET
eurjchem-959	129	9	experimental	experimental	ADJ
eurjchem-959	129	10	carbon	carbon	NOUN
eurjchem-959	129	11	shift	shift	NOUN
eurjchem-959	129	12	and	and	CCONJ
eurjchem-959	129	13	calculated	calculate	VERB
eurjchem-959	129	14	shielding	shielding	NOUN
eurjchem-959	129	15	is	be	AUX
eurjchem-959	129	16	very	very	ADV
eurjchem-959	129	17	good	good	ADJ
eurjchem-959	129	18	.	.	PUNCT
eurjchem-959	130	1	regarding	regard	VERB
eurjchem-959	130	2	the	the	DET
eurjchem-959	130	3	method	method	NOUN
eurjchem-959	130	4	for	for	ADP
eurjchem-959	130	5	achievement	achievement	NOUN
eurjchem-959	130	6	of	of	ADP
eurjchem-959	130	7	13c	13c	NOUN
eurjchem-959	130	8	chemical	chemical	NOUN
eurjchem-959	130	9	shifts	shift	NOUN
eurjchem-959	130	10	,	,	PUNCT
eurjchem-959	130	11	for	for	ADP
eurjchem-959	130	12	the	the	DET
eurjchem-959	130	13	present	present	ADJ
eurjchem-959	130	14	case	case	NOUN
eurjchem-959	130	15	at	at	ADP
eurjchem-959	130	16	the	the	DET
eurjchem-959	130	17	b3lyp	b3lyp	NOUN
eurjchem-959	130	18	level	level	NOUN
eurjchem-959	130	19	,	,	PUNCT
eurjchem-959	130	20	the	the	DET
eurjchem-959	130	21	csgt	csgt	NOUN
eurjchem-959	130	22	algorithm	algorithm	NOUN
eurjchem-959	130	23	is	be	AUX
eurjchem-959	130	24	slightly	slightly	ADV
eurjchem-959	130	25	superior	superior	ADJ
eurjchem-959	130	26	to	to	PART
eurjchem-959	130	27	giao	giao	VERB
eurjchem-959	130	28	.	.	PUNCT
eurjchem-959	131	1	one	one	NUM
eurjchem-959	131	2	of	of	ADP
eurjchem-959	131	3	the	the	DET
eurjchem-959	131	4	most	most	ADV
eurjchem-959	131	5	valuable	valuable	ADJ
eurjchem-959	131	6	properties	property	NOUN
eurjchem-959	131	7	of	of	ADP
eurjchem-959	131	8	the	the	DET
eurjchem-959	131	9	chemical	chemical	NOUN
eurjchem-959	131	10	shielding	shielding	NOUN
eurjchem-959	131	11	is	be	AUX
eurjchem-959	131	12	their	their	PRON
eurjchem-959	131	13	sensitivity	sensitivity	NOUN
eurjchem-959	131	14	to	to	ADP
eurjchem-959	131	15	the	the	DET
eurjchem-959	131	16	molecular	molecular	ADJ
eurjchem-959	131	17	geometry	geometry	NOUN
eurjchem-959	131	18	and	and	CCONJ
eurjchem-959	131	19	environment	environment	NOUN
eurjchem-959	131	20	.	.	PUNCT
eurjchem-959	132	1	the	the	DET
eurjchem-959	132	2	experiments	experiment	NOUN
eurjchem-959	132	3	provided	provide	VERB
eurjchem-959	132	4	only	only	ADV
eurjchem-959	132	5	the	the	DET
eurjchem-959	132	6	values	value	NOUN
eurjchem-959	132	7	of	of	ADP
eurjchem-959	132	8	chemical	chemical	ADJ
eurjchem-959	132	9	shifts	shift	NOUN
eurjchem-959	132	10	,	,	PUNCT
eurjchem-959	132	11	which	which	PRON
eurjchem-959	132	12	were	be	AUX
eurjchem-959	132	13	later	later	ADV
eurjchem-959	132	14	assigned	assign	VERB
eurjchem-959	132	15	into	into	ADP
eurjchem-959	132	16	the	the	DET
eurjchem-959	132	17	molecular	molecular	ADJ
eurjchem-959	132	18	framework	framework	NOUN
eurjchem-959	132	19	by	by	ADP
eurjchem-959	132	20	comparison	comparison	NOUN
eurjchem-959	132	21	with	with	ADP
eurjchem-959	132	22	the	the	DET
eurjchem-959	132	23	calculated	calculated	ADJ
eurjchem-959	132	24	values	value	NOUN
eurjchem-959	132	25	.	.	PUNCT
eurjchem-959	133	1	the	the	DET
eurjchem-959	133	2	high	high	ADJ
eurjchem-959	133	3	accuracy	accuracy	NOUN
eurjchem-959	133	4	achievable	achievable	ADJ
eurjchem-959	133	5	by	by	ADP
eurjchem-959	133	6	modern	modern	ADJ
eurjchem-959	133	7	chemical	chemical	NOUN
eurjchem-959	133	8	shielding	shielding	NOUN
eurjchem-959	133	9	calculations	calculation	NOUN
eurjchem-959	133	10	allows	allow	VERB
eurjchem-959	133	11	its	its	PRON
eurjchem-959	133	12	use	use	NOUN
eurjchem-959	133	13	in	in	ADP
eurjchem-959	133	14	revising	revise	VERB
eurjchem-959	133	15	questionable	questionable	ADJ
eurjchem-959	133	16	assignments	assignment	NOUN
eurjchem-959	133	17	.	.	PUNCT
eurjchem-959	134	1	an	an	DET
eurjchem-959	134	2	important	important	ADJ
eurjchem-959	134	3	finding	finding	NOUN
eurjchem-959	134	4	is	be	AUX
eurjchem-959	134	5	that	that	SCONJ
eurjchem-959	134	6	the	the	DET
eurjchem-959	134	7	deviations	deviation	NOUN
eurjchem-959	134	8	from	from	ADP
eurjchem-959	134	9	experimental	experimental	ADJ
eurjchem-959	134	10	data	datum	NOUN
eurjchem-959	134	11	appear	appear	VERB
eurjchem-959	134	12	to	to	PART
eurjchem-959	134	13	be	be	AUX
eurjchem-959	134	14	related	relate	VERB
eurjchem-959	134	15	to	to	ADP
eurjchem-959	134	16	the	the	DET
eurjchem-959	134	17	atomic	atomic	ADJ
eurjchem-959	134	18	weight	weight	NOUN
eurjchem-959	134	19	of	of	ADP
eurjchem-959	134	20	the	the	DET
eurjchem-959	134	21	ligands	ligand	NOUN
eurjchem-959	134	22	,	,	PUNCT
eurjchem-959	134	23	the	the	PRON
eurjchem-959	134	24	higher	high	ADJ
eurjchem-959	134	25	the	the	DET
eurjchem-959	134	26	atomic	atomic	ADJ
eurjchem-959	134	27	weight	weight	NOUN
eurjchem-959	134	28	the	the	DET
eurjchem-959	134	29	larger	large	ADJ
eurjchem-959	134	30	deviation	deviation	NOUN
eurjchem-959	134	31	.	.	PUNCT
eurjchem-959	135	1	table	table	NOUN
eurjchem-959	135	2	9	9	NUM
eurjchem-959	135	3	.	.	PUNCT
eurjchem-959	135	4	correlation	correlation	NOUN
eurjchem-959	135	5	between	between	ADP
eurjchem-959	135	6	theoretical	theoretical	ADJ
eurjchem-959	135	7	(	(	PUNCT
eurjchem-959	135	8	ppm	ppm	ADJ
eurjchem-959	135	9	,	,	PUNCT
eurjchem-959	135	10	refer	refer	VERB
eurjchem-959	135	11	to	to	ADP
eurjchem-959	135	12	tms	tms	PROPN
eurjchem-959	135	13	)	)	PUNCT
eurjchem-959	135	14	and	and	CCONJ
eurjchem-959	135	15	experimental	experimental	ADJ
eurjchem-959	135	16	chemical	chemical	NOUN
eurjchem-959	135	17	shifts	shift	NOUN
eurjchem-959	135	18	(	(	PUNCT
eurjchem-959	135	19	ppm	ppm	NOUN
eurjchem-959	135	20	)	)	PUNCT
eurjchem-959	135	21	for	for	ADP
eurjchem-959	135	22	ligands	ligand	NOUN
eurjchem-959	135	23	.	.	PUNCT
eurjchem-959	136	1	methods	method	NOUN
eurjchem-959	136	2	l1	l1	PROPN
eurjchem-959	136	3	l2	l2	PROPN
eurjchem-959	136	4	l3	l3	PROPN
eurjchem-959	136	5	l4	l4	PROPN
eurjchem-959	136	6	l5	l5	PROPN
eurjchem-959	136	7	l6	l6	PROPN
eurjchem-959	136	8	l7	l7	PROPN
eurjchem-959	136	9	l8	l8	PROPN
eurjchem-959	136	10	giao	giao	PROPN
eurjchem-959	136	11	hf	hf	ADP
eurjchem-959	136	12	0.989	0.989	NUM
eurjchem-959	136	13	a	a	DET
eurjchem-959	136	14	0.988	0.988	NUM
eurjchem-959	136	15	b	b	NOUN
eurjchem-959	136	16	0.985	0.985	NUM
eurjchem-959	136	17	0.984	0.984	NUM
eurjchem-959	136	18	0.991	0.991	NUM
eurjchem-959	136	19	0.990	0.990	NUM
eurjchem-959	136	20	0.992	0.992	NUM
eurjchem-959	136	21	0.992	0.992	NUM
eurjchem-959	136	22	0.992	0.992	NUM
eurjchem-959	136	23	0.985	0.985	NUM
eurjchem-959	136	24	0.989	0.989	NUM
eurjchem-959	136	25	0.988	0.988	NUM
eurjchem-959	136	26	0.982	0.982	NUM
eurjchem-959	136	27	0.982	0.982	NUM
eurjchem-959	136	28	0.991	0.991	NUM
eurjchem-959	136	29	0.989	0.989	NUM
eurjchem-959	136	30	giao	giao	PROPN
eurjchem-959	136	31	b3lyp	b3lyp	PROPN
eurjchem-959	136	32	0.975	0.975	NUM
eurjchem-959	136	33	0.973	0.973	NUM
eurjchem-959	136	34	0.977	0.977	NUM
eurjchem-959	136	35	0.976	0.976	NUM
eurjchem-959	136	36	0.993	0.993	NUM
eurjchem-959	136	37	0.991	0.991	NUM
eurjchem-959	136	38	0.987	0.987	NUM
eurjchem-959	136	39	0.987	0.987	NUM
eurjchem-959	136	40	0.987	0.987	NUM
eurjchem-959	136	41	0.987	0.987	NUM
eurjchem-959	136	42	0.991	0.991	NUM
eurjchem-959	136	43	0.990	0.990	NUM
eurjchem-959	136	44	0.977	0.977	NUM
eurjchem-959	136	45	0.976	0.976	NUM
eurjchem-959	136	46	0.991	0.991	NUM
eurjchem-959	136	47	0.990	0.990	NUM
eurjchem-959	136	48	csgt	csgt	NOUN
eurjchem-959	136	49	hf	hf	ADP
eurjchem-959	136	50	0.992	0.992	NUM
eurjchem-959	136	51	0.988	0.988	NUM
eurjchem-959	136	52	0.987	0.987	NUM
eurjchem-959	136	53	0.984	0.984	NUM
eurjchem-959	136	54	0.992	0.992	NUM
eurjchem-959	136	55	0.991	0.991	NUM
eurjchem-959	136	56	0.992	0.992	NUM
eurjchem-959	136	57	0.990	0.990	NUM
eurjchem-959	136	58	0.990	0.990	NUM
eurjchem-959	136	59	0.985	0.985	NUM
eurjchem-959	136	60	0.991	0.991	NUM
eurjchem-959	136	61	0.988	0.988	NUM
eurjchem-959	136	62	0.981	0.981	NUM
eurjchem-959	136	63	0.982	0.982	NUM
eurjchem-959	136	64	0.992	0.992	NUM
eurjchem-959	136	65	0.991	0.991	NUM
eurjchem-959	136	66	csgt	csgt	NOUN
eurjchem-959	136	67	b3lyp	b3lyp	NOUN
eurjchem-959	136	68	0.991	0.991	NUM
eurjchem-959	136	69	‐	‐	NOUN
eurjchem-959	136	70	0.979	0.979	NUM
eurjchem-959	136	71	0.979	0.979	NUM
eurjchem-959	136	72	0.992	0.992	NUM
eurjchem-959	136	73	0.990	0.990	NUM
eurjchem-959	136	74	0.986	0.986	NUM
eurjchem-959	136	75	0.984	0.984	NUM
eurjchem-959	136	76	0.984	0.984	NUM
eurjchem-959	136	77	0.987	0.987	NUM
eurjchem-959	136	78	0.992	0.992	NUM
eurjchem-959	136	79	0.989	0.989	NUM
eurjchem-959	136	80	0.972	0.972	NUM
eurjchem-959	136	81	0.976	0.976	NUM
eurjchem-959	136	82	0.991	0.991	NUM
eurjchem-959	136	83	0.989	0.989	NUM
eurjchem-959	136	84	a	a	DET
eurjchem-959	136	85	6‐31g(2d	6‐31g(2d	NUM
eurjchem-959	136	86	,	,	PUNCT
eurjchem-959	136	87	p	p	NOUN
eurjchem-959	136	88	)	)	PUNCT
eurjchem-959	136	89	.	.	PUNCT
eurjchem-959	137	1	b	b	X
eurjchem-959	137	2	6‐311g++(d	6‐311g++(d	NUM
eurjchem-959	137	3	,	,	PUNCT
eurjchem-959	137	4	p	p	NOUN
eurjchem-959	137	5	)	)	PUNCT
eurjchem-959	137	6	.	.	PUNCT
eurjchem-959	138	1	4	4	X
eurjchem-959	138	2	.	.	X
eurjchem-959	138	3	conclusion	conclusion	NOUN
eurjchem-959	138	4	in	in	ADP
eurjchem-959	138	5	order	order	NOUN
eurjchem-959	138	6	to	to	PART
eurjchem-959	138	7	suggest	suggest	VERB
eurjchem-959	138	8	a	a	DET
eurjchem-959	138	9	convenient	convenient	ADJ
eurjchem-959	138	10	and	and	CCONJ
eurjchem-959	138	11	consistent	consistent	ADJ
eurjchem-959	138	12	protocol	protocol	NOUN
eurjchem-959	138	13	to	to	PART
eurjchem-959	138	14	be	be	AUX
eurjchem-959	138	15	employed	employ	VERB
eurjchem-959	138	16	to	to	PART
eurjchem-959	138	17	confirm	confirm	VERB
eurjchem-959	138	18	the	the	DET
eurjchem-959	138	19	experimental	experimental	ADJ
eurjchem-959	138	20	13c	13c	NOUN
eurjchem-959	138	21	spectra	spectra	NOUN
eurjchem-959	138	22	of	of	ADP
eurjchem-959	138	23	schiff	schiff	NOUN
eurjchem-959	138	24	base	base	NOUN
eurjchem-959	138	25	ligands	ligand	NOUN
eurjchem-959	138	26	,	,	PUNCT
eurjchem-959	138	27	different	different	ADJ
eurjchem-959	138	28	combinations	combination	NOUN
eurjchem-959	138	29	of	of	ADP
eurjchem-959	138	30	models	model	NOUN
eurjchem-959	138	31	and	and	CCONJ
eurjchem-959	138	32	basis	basis	NOUN
eurjchem-959	138	33	sets	set	NOUN
eurjchem-959	138	34	were	be	AUX
eurjchem-959	138	35	considered	consider	VERB
eurjchem-959	138	36	.	.	PUNCT
eurjchem-959	139	1	the	the	DET
eurjchem-959	139	2	most	most	ADV
eurjchem-959	139	3	reliable	reliable	ADJ
eurjchem-959	139	4	results	result	NOUN
eurjchem-959	139	5	were	be	AUX
eurjchem-959	139	6	obtained	obtain	VERB
eurjchem-959	139	7	at	at	ADP
eurjchem-959	139	8	b3lyp/6‐311++g(d	b3lyp/6‐311++g(d	PROPN
eurjchem-959	139	9	,	,	PUNCT
eurjchem-959	139	10	p	p	NOUN
eurjchem-959	139	11	)	)	PUNCT
eurjchem-959	139	12	level	level	NOUN
eurjchem-959	139	13	and	and	CCONJ
eurjchem-959	139	14	csgt	csgt	NOUN
eurjchem-959	139	15	model	model	NOUN
eurjchem-959	139	16	and	and	CCONJ
eurjchem-959	139	17	can	can	AUX
eurjchem-959	139	18	be	be	AUX
eurjchem-959	139	19	used	use	VERB
eurjchem-959	139	20	to	to	PART
eurjchem-959	139	21	calculate	calculate	VERB
eurjchem-959	139	22	13c	13c	NOUN
eurjchem-959	139	23	nmr	nmr	NOUN
eurjchem-959	139	24	chemical	chemical	ADJ
eurjchem-959	139	25	shifts	shift	NOUN
eurjchem-959	139	26	with	with	ADP
eurjchem-959	139	27	high	high	ADJ
eurjchem-959	139	28	accuracy	accuracy	NOUN
eurjchem-959	139	29	for	for	ADP
eurjchem-959	139	30	latter	latter	ADJ
eurjchem-959	139	31	ligands	ligand	NOUN
eurjchem-959	139	32	.	.	PUNCT
eurjchem-959	140	1	these	these	DET
eurjchem-959	140	2	results	result	NOUN
eurjchem-959	140	3	show	show	VERB
eurjchem-959	140	4	that	that	SCONJ
eurjchem-959	140	5	the	the	DET
eurjchem-959	140	6	agreement	agreement	NOUN
eurjchem-959	140	7	between	between	ADP
eurjchem-959	140	8	theoretical	theoretical	ADJ
eurjchem-959	140	9	and	and	CCONJ
eurjchem-959	140	10	experimental	experimental	ADJ
eurjchem-959	140	11	13c	13c	NOUN
eurjchem-959	140	12	nmr	nmr	NOUN
eurjchem-959	140	13	chemical	chemical	ADJ
eurjchem-959	140	14	shielding	shielding	NOUN
eurjchem-959	140	15	of	of	ADP
eurjchem-959	140	16	schiff	schiff	NOUN
eurjchem-959	140	17	base	base	NOUN
eurjchem-959	140	18	ligands	ligand	NOUN
eurjchem-959	140	19	containing	contain	VERB
eurjchem-959	140	20	piperazine	piperazine	ADJ
eurjchem-959	140	21	moiety	moiety	NOUN
eurjchem-959	140	22	could	could	AUX
eurjchem-959	140	23	be	be	AUX
eurjchem-959	140	24	used	use	VERB
eurjchem-959	140	25	to	to	PART
eurjchem-959	140	26	evaluate	evaluate	VERB
eurjchem-959	140	27	the	the	DET
eurjchem-959	140	28	intrinsic	intrinsic	ADJ
eurjchem-959	140	29	relationship	relationship	NOUN
eurjchem-959	140	30	between	between	ADP
eurjchem-959	140	31	structure	structure	NOUN
eurjchem-959	140	32	and	and	CCONJ
eurjchem-959	140	33	exclusive	exclusive	ADJ
eurjchem-959	140	34	properties	property	NOUN
eurjchem-959	140	35	.	.	PUNCT
eurjchem-959	141	1	references	reference	NOUN
eurjchem-959	141	2	[	[	X
eurjchem-959	141	3	1	1	NUM
eurjchem-959	141	4	]	]	PUNCT
eurjchem-959	141	5	.	.	PUNCT
eurjchem-959	142	1	gauss	gauss	PROPN
eurjchem-959	142	2	,	,	PUNCT
eurjchem-959	142	3	j.	j.	PROPN
eurjchem-959	142	4	;	;	PUNCT
eurjchem-959	142	5	bunsen‐ges	bunsen‐ge	NOUN
eurjchem-959	142	6	,	,	PUNCT
eurjchem-959	142	7	b.	b.	PROPN
eurjchem-959	142	8	phys	phys	PROPN
eurjchem-959	142	9	.	.	PUNCT
eurjchem-959	143	1	chem	chem	PROPN
eurjchem-959	143	2	.	.	PUNCT
eurjchem-959	144	1	1995	1995	NUM
eurjchem-959	144	2	,	,	PUNCT
eurjchem-959	144	3	99	99	NUM
eurjchem-959	144	4	,	,	PUNCT
eurjchem-959	144	5	1001‐1008	1001‐1008	NOUN
eurjchem-959	144	6	.	.	PUNCT
eurjchem-959	145	1	[	[	X
eurjchem-959	145	2	2	2	NUM
eurjchem-959	145	3	]	]	PUNCT
eurjchem-959	145	4	.	.	PUNCT
eurjchem-959	146	1	ziegler	ziegler	NOUN
eurjchem-959	146	2	,	,	PUNCT
eurjchem-959	146	3	t.	t.	PROPN
eurjchem-959	146	4	chem	chem	PROPN
eurjchem-959	146	5	.	.	PUNCT
eurjchem-959	147	1	rev	rev	PROPN
eurjchem-959	147	2	.	.	PROPN
eurjchem-959	147	3	1991	1991	NUM
eurjchem-959	147	4	,	,	PUNCT
eurjchem-959	147	5	91	91	NUM
eurjchem-959	147	6	,	,	PUNCT
eurjchem-959	147	7	651‐667	651‐667	NOUN
eurjchem-959	147	8	.	.	PUNCT
eurjchem-959	148	1	[	[	X
eurjchem-959	148	2	3	3	NUM
eurjchem-959	148	3	]	]	PUNCT
eurjchem-959	148	4	.	.	PUNCT
eurjchem-959	149	1	hohenberg	hohenberg	PROPN
eurjchem-959	149	2	,	,	PUNCT
eurjchem-959	149	3	p.	p.	NOUN
eurjchem-959	149	4	;	;	PUNCT
eurjchem-959	149	5	kohn	kohn	PROPN
eurjchem-959	149	6	,	,	PUNCT
eurjchem-959	149	7	w.	w.	PROPN
eurjchem-959	149	8	phys	phys	PROPN
eurjchem-959	149	9	.	.	PUNCT
eurjchem-959	150	1	rev	rev	PROPN
eurjchem-959	150	2	.	.	PROPN
eurjchem-959	150	3	b.	b.	PROPN
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eurjchem-959	150	5	,	,	PUNCT
eurjchem-959	150	6	136	136	NUM
eurjchem-959	150	7	,	,	PUNCT
eurjchem-959	150	8	864‐871	864‐871	NUM
eurjchem-959	150	9	.	.	PUNCT
eurjchem-959	151	1	[	[	X
eurjchem-959	151	2	4	4	NUM
eurjchem-959	151	3	]	]	PUNCT
eurjchem-959	151	4	.	.	PUNCT
eurjchem-959	151	5	vignale	vignale	PROPN
eurjchem-959	151	6	,	,	PUNCT
eurjchem-959	151	7	g.	g.	PROPN
eurjchem-959	151	8	;	;	PUNCT
eurjchem-959	151	9	rasolt	rasolt	ADJ
eurjchem-959	151	10	,	,	PUNCT
eurjchem-959	151	11	m.	m.	NOUN
eurjchem-959	151	12	;	;	PUNCT
eurjchem-959	151	13	geldard	geldard	PROPN
eurjchem-959	151	14	,	,	PUNCT
eurjchem-959	151	15	d.	d.	PROPN
eurjchem-959	151	16	j.	j.	PROPN
eurjchem-959	151	17	w.	w.	PROPN
eurjchem-959	151	18	adv	adv	PROPN
eurjchem-959	151	19	.	.	PUNCT
eurjchem-959	152	1	quant	quant	PROPN
eurjchem-959	152	2	.	.	PUNCT
eurjchem-959	153	1	chem	chem	PROPN
eurjchem-959	153	2	.	.	PUNCT
eurjchem-959	154	1	1990	1990	NUM
eurjchem-959	154	2	,	,	PUNCT
eurjchem-959	154	3	21	21	NUM
eurjchem-959	154	4	,	,	PUNCT
eurjchem-959	154	5	235‐253	235‐253	NUM
eurjchem-959	154	6	.	.	PUNCT
eurjchem-959	155	1	[	[	X
eurjchem-959	155	2	5	5	NUM
eurjchem-959	155	3	]	]	PUNCT
eurjchem-959	155	4	.	.	PUNCT
eurjchem-959	156	1	lee	lee	PROPN
eurjchem-959	156	2	,	,	PUNCT
eurjchem-959	156	3	a.	a.	NOUN
eurjchem-959	156	4	m.	m.	NOUN
eurjchem-959	156	5	;	;	PUNCT
eurjchem-959	156	6	handy	handy	ADJ
eurjchem-959	156	7	,	,	PUNCT
eurjchem-959	156	8	n.	n.	PROPN
eurjchem-959	156	9	c.	c.	PROPN
eurjchem-959	156	10	;	;	PUNCT
eurjchem-959	156	11	colwell	colwell	PROPN
eurjchem-959	156	12	,	,	PUNCT
eurjchem-959	156	13	s.	s.	PROPN
eurjchem-959	156	14	m.	m.	PROPN
eurjchem-959	156	15	j.	j.	PROPN
eurjchem-959	156	16	chem	chem	PROPN
eurjchem-959	156	17	.	.	PUNCT
eurjchem-959	157	1	phys	phy	NOUN
eurjchem-959	157	2	.	.	PUNCT
eurjchem-959	158	1	1995	1995	NUM
eurjchem-959	158	2	,	,	PUNCT
eurjchem-959	158	3	103	103	NUM
eurjchem-959	158	4	,	,	PUNCT
eurjchem-959	158	5	10095‐	10095‐	NUM
eurjchem-959	158	6	10109	10109	NUM
eurjchem-959	158	7	.	.	PUNCT
eurjchem-959	159	1	[	[	X
eurjchem-959	159	2	6	6	NUM
eurjchem-959	159	3	]	]	PUNCT
eurjchem-959	159	4	.	.	PUNCT
eurjchem-959	159	5	ando	ando	PROPN
eurjchem-959	159	6	,	,	PUNCT
eurjchem-959	159	7	i.	i.	PROPN
eurjchem-959	159	8	;	;	PUNCT
eurjchem-959	159	9	webb	webb	PROPN
eurjchem-959	159	10	,	,	PUNCT
eurjchem-959	159	11	g.	g.	PROPN
eurjchem-959	159	12	a.	a.	NOUN
eurjchem-959	159	13	theory	theory	NOUN
eurjchem-959	159	14	of	of	ADP
eurjchem-959	159	15	nmr	nmr	NOUN
eurjchem-959	159	16	parameters	parameter	NOUN
eurjchem-959	159	17	,	,	PUNCT
eurjchem-959	159	18	academic	academic	ADJ
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eurjchem-959	159	20	,	,	PUNCT
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eurjchem-959	159	22	,	,	PUNCT
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eurjchem-959	159	24	.	.	PUNCT
eurjchem-959	160	1	[	[	X
eurjchem-959	160	2	7	7	NUM
eurjchem-959	160	3	]	]	PUNCT
eurjchem-959	160	4	.	.	PUNCT
eurjchem-959	161	1	facelli	facelli	PROPN
eurjchem-959	161	2	,	,	PUNCT
eurjchem-959	161	3	j.	j.	PROPN
eurjchem-959	161	4	c.	c.	PROPN
eurjchem-959	161	5	;	;	PUNCT
eurjchem-959	161	6	hu	hu	PROPN
eurjchem-959	161	7	,	,	PUNCT
eurjchem-959	161	8	j.	j.	PROPN
eurjchem-959	161	9	z.	z.	PROPN
eurjchem-959	161	10	;	;	PUNCT
eurjchem-959	161	11	orendt	orendt	PROPN
eurjchem-959	161	12	,	,	PUNCT
eurjchem-959	161	13	a.	a.	NOUN
eurjchem-959	161	14	m.	m.	NOUN
eurjchem-959	161	15	;	;	PUNCT
eurjchem-959	161	16	arif	arif	PROPN
eurjchem-959	161	17	,	,	PUNCT
eurjchem-959	161	18	a.	a.	NOUN
eurjchem-959	161	19	m.	m.	NOUN
eurjchem-959	161	20	;	;	PUNCT
eurjchem-959	161	21	pugmire	pugmire	PROPN
eurjchem-959	161	22	,	,	PUNCT
eurjchem-959	161	23	r.	r.	PROPN
eurjchem-959	161	24	j.	j.	PROPN
eurjchem-959	161	25	;	;	PUNCT
eurjchem-959	161	26	grant	grant	PROPN
eurjchem-959	161	27	,	,	PUNCT
eurjchem-959	161	28	d.	d.	PROPN
eurjchem-959	161	29	m.	m.	PROPN
eurjchem-959	161	30	j.	j.	PROPN
eurjchem-959	161	31	phys	phys	PROPN
eurjchem-959	161	32	.	.	PUNCT
eurjchem-959	162	1	chem	chem	PROPN
eurjchem-959	162	2	.	.	PUNCT
eurjchem-959	163	1	1994	1994	NUM
eurjchem-959	163	2	,	,	PUNCT
eurjchem-959	163	3	98	98	NUM
eurjchem-959	163	4	,	,	PUNCT
eurjchem-959	163	5	12186‐12190	12186‐12190	NUM
eurjchem-959	163	6	.	.	PUNCT
eurjchem-959	164	1	[	[	X
eurjchem-959	164	2	8	8	NUM
eurjchem-959	164	3	]	]	PUNCT
eurjchem-959	164	4	.	.	PUNCT
eurjchem-959	165	1	zheng	zheng	PROPN
eurjchem-959	165	2	,	,	PUNCT
eurjchem-959	165	3	g.	g.	PROPN
eurjchem-959	165	4	;	;	PUNCT
eurjchem-959	165	5	hu	hu	PROPN
eurjchem-959	165	6	,	,	PUNCT
eurjchem-959	165	7	j.	j.	PROPN
eurjchem-959	165	8	;	;	PUNCT
eurjchem-959	165	9	zhang	zhang	PROPN
eurjchem-959	165	10	,	,	PUNCT
eurjchem-959	165	11	x.	x.	PROPN
eurjchem-959	165	12	;	;	PUNCT
eurjchem-959	165	13	shen	shen	PROPN
eurjchem-959	165	14	,	,	PUNCT
eurjchem-959	165	15	l.	l.	PROPN
eurjchem-959	165	16	;	;	PUNCT
eurjchem-959	165	17	yea	yea	PROPN
eurjchem-959	165	18	,	,	PUNCT
eurjchem-959	165	19	c.	c.	NOUN
eurjchem-959	165	20	;	;	PUNCT
eurjchem-959	165	21	webb	webb	PROPN
eurjchem-959	165	22	,	,	PUNCT
eurjchem-959	165	23	g.	g.	PROPN
eurjchem-959	165	24	a.	a.	PROPN
eurjchem-959	165	25	j.	j.	PROPN
eurjchem-959	165	26	mol	mol	PROPN
eurjchem-959	165	27	.	.	PROPN
eurjchem-959	165	28	struct	struct	NOUN
eurjchem-959	165	29	.	.	PUNCT
eurjchem-959	166	1	(	(	PUNCT
eurjchem-959	166	2	theochem	theochem	NOUN
eurjchem-959	166	3	)	)	PUNCT
eurjchem-959	166	4	1998	1998	NUM
eurjchem-959	166	5	,	,	PUNCT
eurjchem-959	166	6	428	428	NUM
eurjchem-959	166	7	,	,	PUNCT
eurjchem-959	166	8	283‐286	283‐286	PROPN
eurjchem-959	166	9	.	.	PUNCT
eurjchem-959	167	1	[	[	X
eurjchem-959	167	2	9	9	NUM
eurjchem-959	167	3	]	]	PUNCT
eurjchem-959	167	4	.	.	PUNCT
eurjchem-959	167	5	bagno	bagno	PROPN
eurjchem-959	167	6	,	,	PUNCT
eurjchem-959	167	7	a.	a.	PROPN
eurjchem-959	167	8	;	;	PUNCT
eurjchem-959	167	9	rastrelli	rastrelli	PROPN
eurjchem-959	167	10	,	,	PUNCT
eurjchem-959	167	11	f.	f.	PROPN
eurjchem-959	167	12	;	;	PUNCT
eurjchem-959	167	13	saielli	saielli	PROPN
eurjchem-959	167	14	,	,	PUNCT
eurjchem-959	167	15	g.	g.	PROPN
eurjchem-959	167	16	chem	chem	PROPN
eurjchem-959	167	17	.	.	PUNCT
eurjchem-959	168	1	eur	eur	PROPN
eurjchem-959	168	2	.	.	PUNCT
eurjchem-959	169	1	j.	j.	PROPN
eurjchem-959	169	2	2006	2006	NUM
eurjchem-959	169	3	,	,	PUNCT
eurjchem-959	169	4	12	12	NUM
eurjchem-959	169	5	,	,	PUNCT
eurjchem-959	169	6	5514‐5525	5514‐5525	NUM
eurjchem-959	169	7	.	.	PUNCT
eurjchem-959	170	1	[	[	X
eurjchem-959	170	2	10	10	NUM
eurjchem-959	170	3	]	]	PUNCT
eurjchem-959	170	4	.	.	PUNCT
eurjchem-959	171	1	price	price	NOUN
eurjchem-959	171	2	,	,	PUNCT
eurjchem-959	171	3	w.	w.	PROPN
eurjchem-959	171	4	s.	s.	PROPN
eurjchem-959	171	5	;	;	PUNCT
eurjchem-959	171	6	hwamg	hwamg	NOUN
eurjchem-959	171	7	,	,	PUNCT
eurjchem-959	171	8	j.	j.	PROPN
eurjchem-959	171	9	l.	l.	PROPN
eurjchem-959	171	10	p.	p.	PROPN
eurjchem-959	171	11	j.	j.	PROPN
eurjchem-959	171	12	chin	chin	PROPN
eurjchem-959	171	13	.	.	PROPN
eurjchem-959	171	14	chem	chem	PROPN
eurjchem-959	171	15	.	.	PUNCT
eurjchem-959	172	1	soc	soc	PROPN
eurjchem-959	172	2	.	.	PUNCT
eurjchem-959	173	1	1992	1992	NUM
eurjchem-959	173	2	,	,	PUNCT
eurjchem-959	173	3	39	39	NUM
eurjchem-959	173	4	,	,	PUNCT
eurjchem-959	173	5	497‐507	497‐507	NUM
eurjchem-959	173	6	.	.	PUNCT
eurjchem-959	174	1	350	350	NUM
eurjchem-959	174	2	rezaeivala	rezaeivala	NOUN
eurjchem-959	174	3	and	and	CCONJ
eurjchem-959	174	4	daftari	daftari	PROPN
eurjchem-959	174	5	/	/	SYM
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eurjchem-959	174	10	5	5	NUM
eurjchem-959	174	11	(	(	PUNCT
eurjchem-959	174	12	2	2	NUM
eurjchem-959	174	13	)	)	PUNCT
eurjchem-959	174	14	(	(	PUNCT
eurjchem-959	174	15	2014	2014	NUM
eurjchem-959	174	16	)	)	PUNCT
eurjchem-959	174	17	343‐350	343‐350	PROPN
eurjchem-959	175	1	[	[	X
eurjchem-959	175	2	11	11	NUM
eurjchem-959	175	3	]	]	PUNCT
eurjchem-959	175	4	.	.	PUNCT
eurjchem-959	176	1	jiang	jiang	PROPN
eurjchem-959	176	2	,	,	PUNCT
eurjchem-959	176	3	b.	b.	PROPN
eurjchem-959	176	4	c.	c.	PROPN
eurjchem-959	176	5	;	;	PUNCT
eurjchem-959	176	6	miao	miao	NOUN
eurjchem-959	176	7	,	,	PUNCT
eurjchem-959	176	8	x.	x.	PROPN
eurjchem-959	176	9	j.	j.	PROPN
eurjchem-959	176	10	;	;	PUNCT
eurjchem-959	176	11	hwang	hwang	PROPN
eurjchem-959	176	12	,	,	PUNCT
eurjchem-959	176	13	l.	l.	PROPN
eurjchem-959	176	14	p.	p.	PROPN
eurjchem-959	176	15	;	;	PUNCT
eurjchem-959	176	16	ye	ye	PROPN
eurjchem-959	176	17	,	,	PUNCT
eurjchem-959	176	18	c.	c.	PROPN
eurjchem-959	176	19	h.	h.	PROPN
eurjchem-959	176	20	j.	j.	PROPN
eurjchem-959	176	21	chin	chin	PROPN
eurjchem-959	176	22	.	.	PROPN
eurjchem-959	176	23	chem	chem	PROPN
eurjchem-959	176	24	.	.	PUNCT
eurjchem-959	177	1	soc	soc	PROPN
eurjchem-959	177	2	.	.	PUNCT
eurjchem-959	178	1	1995	1995	NUM
eurjchem-959	178	2	,	,	PUNCT
eurjchem-959	178	3	42	42	NUM
eurjchem-959	178	4	,	,	PUNCT
eurjchem-959	178	5	887‐892	887‐892	PROPN
eurjchem-959	178	6	.	.	PUNCT
eurjchem-959	179	1	[	[	X
eurjchem-959	179	2	12	12	NUM
eurjchem-959	179	3	]	]	PUNCT
eurjchem-959	179	4	.	.	PUNCT
eurjchem-959	179	5	borisova	borisova	PROPN
eurjchem-959	179	6	,	,	PUNCT
eurjchem-959	179	7	n.	n.	PROPN
eurjchem-959	179	8	e.	e.	PROPN
eurjchem-959	179	9	;	;	PUNCT
eurjchem-959	179	10	reshetova	reshetova	PROPN
eurjchem-959	179	11	,	,	PUNCT
eurjchem-959	179	12	m.	m.	NOUN
eurjchem-959	179	13	d.	d.	PROPN
eurjchem-959	179	14	;	;	PUNCT
eurjchem-959	179	15	ustynyuk	ustynyuk	PROPN
eurjchem-959	179	16	,	,	PUNCT
eurjchem-959	179	17	y.	y.	PROPN
eurjchem-959	179	18	a.	a.	NOUN
eurjchem-959	179	19	chem	chem	PROPN
eurjchem-959	179	20	.	.	PUNCT
eurjchem-959	180	1	rev	rev	PROPN
eurjchem-959	180	2	.	.	PROPN
eurjchem-959	180	3	2007	2007	NUM
eurjchem-959	180	4	,	,	PUNCT
eurjchem-959	180	5	107	107	NUM
eurjchem-959	180	6	,	,	PUNCT
eurjchem-959	180	7	46‐79	46‐79	NUM
eurjchem-959	180	8	.	.	PUNCT
eurjchem-959	181	1	[	[	X
eurjchem-959	181	2	13	13	NUM
eurjchem-959	181	3	]	]	PUNCT
eurjchem-959	181	4	.	.	PUNCT
eurjchem-959	182	1	vigato	vigato	PROPN
eurjchem-959	182	2	,	,	PUNCT
eurjchem-959	182	3	p.	p.	NOUN
eurjchem-959	182	4	a.	a.	NOUN
eurjchem-959	182	5	;	;	PUNCT
eurjchem-959	182	6	tamburini	tamburini	NOUN
eurjchem-959	182	7	,	,	PUNCT
eurjchem-959	182	8	s.	s.	PROPN
eurjchem-959	182	9	;	;	PUNCT
eurjchem-959	182	10	bertolo	bertolo	PROPN
eurjchem-959	182	11	,	,	PUNCT
eurjchem-959	182	12	l.	l.	PROPN
eurjchem-959	182	13	coord	coord	PROPN
eurjchem-959	182	14	.	.	PUNCT
eurjchem-959	183	1	chem	chem	PROPN
eurjchem-959	183	2	.	.	PUNCT
eurjchem-959	184	1	rev	rev	PROPN
eurjchem-959	184	2	.	.	PROPN
eurjchem-959	184	3	2007	2007	NUM
eurjchem-959	184	4	,	,	PUNCT
eurjchem-959	184	5	251	251	NUM
eurjchem-959	184	6	,	,	PUNCT
eurjchem-959	184	7	1311‐1620	1311‐1620	NUM
eurjchem-959	184	8	.	.	PUNCT
eurjchem-959	185	1	[	[	X
eurjchem-959	185	2	14	14	NUM
eurjchem-959	185	3	]	]	PUNCT
eurjchem-959	185	4	.	.	PUNCT
eurjchem-959	186	1	beckmann	beckmann	PROPN
eurjchem-959	186	2	,	,	PUNCT
eurjchem-959	186	3	u.	u.	PROPN
eurjchem-959	186	4	;	;	PUNCT
eurjchem-959	186	5	brooker	brooker	PROPN
eurjchem-959	186	6	,	,	PUNCT
eurjchem-959	186	7	s.	s.	PROPN
eurjchem-959	186	8	coord	coord	PROPN
eurjchem-959	186	9	.	.	PUNCT
eurjchem-959	187	1	chem	chem	PROPN
eurjchem-959	187	2	.	.	PUNCT
eurjchem-959	188	1	rev	rev	PROPN
eurjchem-959	188	2	.	.	PROPN
eurjchem-959	188	3	2003	2003	NUM
eurjchem-959	188	4	,	,	PUNCT
eurjchem-959	188	5	245	245	NUM
eurjchem-959	188	6	,	,	PUNCT
eurjchem-959	188	7	17‐29	17‐29	NUM
eurjchem-959	188	8	.	.	PUNCT
eurjchem-959	189	1	[	[	X
eurjchem-959	189	2	15	15	NUM
eurjchem-959	189	3	]	]	PUNCT
eurjchem-959	189	4	.	.	PUNCT
eurjchem-959	190	1	radecka‐paryzek	radecka‐paryzek	NOUN
eurjchem-959	190	2	,	,	PUNCT
eurjchem-959	190	3	w.	w.	PROPN
eurjchem-959	190	4	;	;	PUNCT
eurjchem-959	190	5	patroniak	patroniak	PROPN
eurjchem-959	190	6	,	,	PUNCT
eurjchem-959	190	7	v.	v.	PROPN
eurjchem-959	190	8	;	;	PUNCT
eurjchem-959	190	9	lisowski	lisowski	PROPN
eurjchem-959	190	10	,	,	PUNCT
eurjchem-959	190	11	j.	j.	PROPN
eurjchem-959	190	12	coord	coord	PROPN
eurjchem-959	190	13	.	.	PUNCT
eurjchem-959	191	1	chem	chem	PROPN
eurjchem-959	191	2	.	.	PUNCT
eurjchem-959	192	1	rev	rev	PROPN
eurjchem-959	192	2	.	.	PROPN
eurjchem-959	192	3	2005	2005	NUM
eurjchem-959	192	4	,	,	PUNCT
eurjchem-959	192	5	249	249	NUM
eurjchem-959	192	6	,	,	PUNCT
eurjchem-959	192	7	2156‐2175	2156‐2175	NUM
eurjchem-959	192	8	.	.	PUNCT
eurjchem-959	193	1	[	[	X
eurjchem-959	193	2	16	16	NUM
eurjchem-959	193	3	]	]	PUNCT
eurjchem-959	193	4	.	.	PUNCT
eurjchem-959	193	5	bouwman	bouwman	PROPN
eurjchem-959	193	6	,	,	PUNCT
eurjchem-959	193	7	e.	e.	PROPN
eurjchem-959	193	8	;	;	PUNCT
eurjchem-959	193	9	reedijk	reedijk	PROPN
eurjchem-959	193	10	,	,	PUNCT
eurjchem-959	193	11	j.	j.	PROPN
eurjchem-959	193	12	coord	coord	PROPN
eurjchem-959	193	13	.	.	PUNCT
eurjchem-959	194	1	chem	chem	PROPN
eurjchem-959	194	2	.	.	PUNCT
eurjchem-959	195	1	rev	rev	PROPN
eurjchem-959	195	2	.	.	PROPN
eurjchem-959	195	3	2005	2005	NUM
eurjchem-959	195	4	,	,	PUNCT
eurjchem-959	195	5	249	249	NUM
eurjchem-959	195	6	,	,	PUNCT
eurjchem-959	195	7	1555‐1581	1555‐1581	NUM
eurjchem-959	195	8	.	.	PUNCT
eurjchem-959	196	1	[	[	X
eurjchem-959	196	2	17	17	NUM
eurjchem-959	196	3	]	]	PUNCT
eurjchem-959	196	4	.	.	PUNCT
eurjchem-959	197	1	vigato	vigato	PROPN
eurjchem-959	197	2	,	,	PUNCT
eurjchem-959	197	3	p.	p.	NOUN
eurjchem-959	197	4	a.	a.	NOUN
eurjchem-959	197	5	;	;	PUNCT
eurjchem-959	197	6	tamburini	tamburini	NOUN
eurjchem-959	197	7	,	,	PUNCT
eurjchem-959	197	8	s.	s.	PROPN
eurjchem-959	197	9	coord	coord	PROPN
eurjchem-959	197	10	.	.	PUNCT
eurjchem-959	198	1	chem	chem	PROPN
eurjchem-959	198	2	.	.	PUNCT
eurjchem-959	199	1	rev	rev	PROPN
eurjchem-959	199	2	.	.	PROPN
eurjchem-959	199	3	2008	2008	NUM
eurjchem-959	199	4	,	,	PUNCT
eurjchem-959	199	5	252	252	NUM
eurjchem-959	199	6	,	,	PUNCT
eurjchem-959	199	7	1871‐2154	1871‐2154	NUM
eurjchem-959	199	8	.	.	PUNCT
eurjchem-959	200	1	[	[	X
eurjchem-959	200	2	18	18	NUM
eurjchem-959	200	3	]	]	PUNCT
eurjchem-959	200	4	.	.	PUNCT
eurjchem-959	200	5	okawa	okawa	PROPN
eurjchem-959	200	6	,	,	PUNCT
eurjchem-959	200	7	h.	h.	PROPN
eurjchem-959	200	8	;	;	PUNCT
eurjchem-959	200	9	furutachi	furutachi	PROPN
eurjchem-959	200	10	,	,	PUNCT
eurjchem-959	200	11	h.	h.	PROPN
eurjchem-959	200	12	;	;	PUNCT
eurjchem-959	200	13	fenton	fenton	PROPN
eurjchem-959	200	14	,	,	PUNCT
eurjchem-959	200	15	d.	d.	PROPN
eurjchem-959	200	16	e.	e.	PROPN
eurjchem-959	200	17	coord	coord	PROPN
eurjchem-959	200	18	.	.	PUNCT
eurjchem-959	201	1	chem	chem	PROPN
eurjchem-959	201	2	.	.	PUNCT
eurjchem-959	202	1	rev	rev	PROPN
eurjchem-959	202	2	.	.	PROPN
eurjchem-959	202	3	1998	1998	NUM
eurjchem-959	202	4	,	,	PUNCT
eurjchem-959	202	5	174	174	NUM
eurjchem-959	202	6	,	,	PUNCT
eurjchem-959	202	7	51‐75	51‐75	NUM
eurjchem-959	202	8	.	.	PUNCT
eurjchem-959	203	1	[	[	X
eurjchem-959	203	2	19	19	NUM
eurjchem-959	203	3	]	]	PUNCT
eurjchem-959	203	4	.	.	PUNCT
eurjchem-959	204	1	cozzi	cozzi	PROPN
eurjchem-959	204	2	,	,	PUNCT
eurjchem-959	204	3	p.	p.	NOUN
eurjchem-959	204	4	g.	g.	PROPN
eurjchem-959	204	5	chem	chem	PROPN
eurjchem-959	204	6	.	.	PUNCT
eurjchem-959	205	1	soc	soc	PROPN
eurjchem-959	205	2	.	.	PUNCT
eurjchem-959	206	1	rev	rev	PROPN
eurjchem-959	206	2	.	.	PROPN
eurjchem-959	206	3	2004	2004	NUM
eurjchem-959	206	4	,	,	PUNCT
eurjchem-959	206	5	33	33	NUM
eurjchem-959	206	6	,	,	PUNCT
eurjchem-959	206	7	410‐421	410‐421	PROPN
eurjchem-959	206	8	.	.	PUNCT
eurjchem-959	207	1	[	[	X
eurjchem-959	207	2	20	20	NUM
eurjchem-959	207	3	]	]	PUNCT
eurjchem-959	207	4	.	.	PUNCT
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eurjchem-959	208	2	,	,	PUNCT
eurjchem-959	208	3	g.	g.	PROPN
eurjchem-959	208	4	;	;	PUNCT
eurjchem-959	208	5	clark	clark	PROPN
eurjchem-959	208	6	,	,	PUNCT
eurjchem-959	208	7	j.	j.	PROPN
eurjchem-959	208	8	h.	h.	PROPN
eurjchem-959	208	9	;	;	PUNCT
eurjchem-959	208	10	elings	eling	NOUN
eurjchem-959	208	11	,	,	PUNCT
eurjchem-959	208	12	j.	j.	PROPN
eurjchem-959	208	13	a.	a.	PROPN
eurjchem-959	208	14	green	green	PROPN
eurjchem-959	208	15	chem	chem	PROPN
eurjchem-959	208	16	.	.	PUNCT
eurjchem-959	209	1	2003	2003	NUM
eurjchem-959	209	2	,	,	PUNCT
eurjchem-959	209	3	5	5	NUM
eurjchem-959	209	4	,	,	PUNCT
eurjchem-959	209	5	1‐7	1‐7	NUM
eurjchem-959	209	6	.	.	PUNCT
eurjchem-959	210	1	[	[	X
eurjchem-959	210	2	21	21	NUM
eurjchem-959	210	3	]	]	PUNCT
eurjchem-959	210	4	.	.	PUNCT
eurjchem-959	211	1	sheldon	sheldon	PROPN
eurjchem-959	211	2	,	,	PUNCT
eurjchem-959	211	3	r.	r.	PROPN
eurjchem-959	211	4	a.	a.	PROPN
eurjchem-959	211	5	;	;	PUNCT
eurjchem-959	211	6	kochi	kochi	PROPN
eurjchem-959	211	7	,	,	PUNCT
eurjchem-959	211	8	j.	j.	PROPN
eurjchem-959	211	9	k.	k.	PROPN
eurjchem-959	211	10	in	in	ADP
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eurjchem-959	211	13	of	of	ADP
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eurjchem-959	211	16	,	,	PUNCT
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eurjchem-959	211	19	,	,	PUNCT
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eurjchem-959	211	22	,	,	PUNCT
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eurjchem-959	211	24	.	.	PUNCT
eurjchem-959	212	1	[	[	X
eurjchem-959	212	2	22	22	NUM
eurjchem-959	212	3	]	]	PUNCT
eurjchem-959	212	4	.	.	PUNCT
eurjchem-959	213	1	hudlicky	hudlicky	NOUN
eurjchem-959	213	2	,	,	PUNCT
eurjchem-959	213	3	m.	m.	NOUN
eurjchem-959	213	4	in	in	ADP
eurjchem-959	213	5	oxidation	oxidation	NOUN
eurjchem-959	213	6	in	in	ADP
eurjchem-959	213	7	organic	organic	ADJ
eurjchem-959	213	8	chemistry	chemistry	NOUN
eurjchem-959	213	9	,	,	PUNCT
eurjchem-959	213	10	acs	acs	PROPN
eurjchem-959	213	11	monographs	monograph	VERB
eurjchem-959	213	12	186	186	NUM
eurjchem-959	213	13	.	.	PUNCT
eurjchem-959	214	1	washington	washington	PROPN
eurjchem-959	214	2	,	,	PUNCT
eurjchem-959	214	3	dc	dc	PROPN
eurjchem-959	214	4	,	,	PUNCT
eurjchem-959	214	5	1990	1990	NUM
eurjchem-959	214	6	.	.	PUNCT
eurjchem-959	215	1	[	[	X
eurjchem-959	215	2	23	23	NUM
eurjchem-959	215	3	]	]	PUNCT
eurjchem-959	215	4	.	.	PUNCT
eurjchem-959	216	1	ditchfield	ditchfield	PROPN
eurjchem-959	216	2	,	,	PUNCT
eurjchem-959	216	3	r.	r.	PROPN
eurjchem-959	216	4	mol	mol	PROPN
eurjchem-959	216	5	.	.	PUNCT
eurjchem-959	217	1	phys	phy	NOUN
eurjchem-959	217	2	.	.	PUNCT
eurjchem-959	218	1	1974	1974	NUM
eurjchem-959	218	2	,	,	PUNCT
eurjchem-959	218	3	27	27	NUM
eurjchem-959	218	4	,	,	PUNCT
eurjchem-959	218	5	789‐807	789‐807	NUM
eurjchem-959	218	6	.	.	PUNCT
eurjchem-959	219	1	[	[	X
eurjchem-959	219	2	24	24	NUM
eurjchem-959	219	3	]	]	PUNCT
eurjchem-959	219	4	.	.	PUNCT
eurjchem-959	220	1	keith	keith	PROPN
eurjchem-959	220	2	,	,	PUNCT
eurjchem-959	220	3	t.	t.	PROPN
eurjchem-959	220	4	;	;	PUNCT
eurjchem-959	220	5	bader	bader	PROPN
eurjchem-959	220	6	,	,	PUNCT
eurjchem-959	220	7	r.	r.	PROPN
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eurjchem-959	220	9	.	.	PUNCT
eurjchem-959	221	1	phys	phy	NOUN
eurjchem-959	221	2	.	.	PUNCT
eurjchem-959	222	1	lett	lett	PROPN
eurjchem-959	222	2	.	.	PUNCT
eurjchem-959	222	3	1993	1993	NUM
eurjchem-959	222	4	,	,	PUNCT
eurjchem-959	222	5	179	179	NUM
eurjchem-959	222	6	,	,	PUNCT
eurjchem-959	222	7	479‐482	479‐482	PROPN
eurjchem-959	222	8	.	.	PUNCT
eurjchem-959	223	1	[	[	X
eurjchem-959	223	2	25	25	NUM
eurjchem-959	223	3	]	]	PUNCT
eurjchem-959	223	4	.	.	PUNCT
eurjchem-959	224	1	wolinski	wolinski	PROPN
eurjchem-959	224	2	,	,	PUNCT
eurjchem-959	224	3	k.	k.	PROPN
eurjchem-959	224	4	;	;	PUNCT
eurjchem-959	224	5	hinton	hinton	PROPN
eurjchem-959	224	6	,	,	PUNCT
eurjchem-959	224	7	j.	j.	PROPN
eurjchem-959	224	8	f.	f.	PROPN
eurjchem-959	224	9	;	;	PUNCT
eurjchem-959	224	10	pulay	pulay	NOUN
eurjchem-959	224	11	,	,	PUNCT
eurjchem-959	224	12	p.	p.	PROPN
eurjchem-959	224	13	j.	j.	PROPN
eurjchem-959	224	14	am	am	PROPN
eurjchem-959	224	15	.	.	PUNCT
eurjchem-959	225	1	chem	chem	NOUN
eurjchem-959	225	2	.	.	PUNCT
eurjchem-959	226	1	soc	soc	PROPN
eurjchem-959	226	2	.	.	PUNCT
eurjchem-959	227	1	1990	1990	NUM
eurjchem-959	227	2	,	,	PUNCT
eurjchem-959	227	3	112	112	NUM
eurjchem-959	227	4	,	,	PUNCT
eurjchem-959	227	5	8251‐	8251‐	NUM
eurjchem-959	227	6	8260	8260	NUM
eurjchem-959	227	7	.	.	PUNCT
eurjchem-959	228	1	[	[	X
eurjchem-959	228	2	26	26	NUM
eurjchem-959	228	3	]	]	PUNCT
eurjchem-959	228	4	.	.	PUNCT
eurjchem-959	229	1	keith	keith	PROPN
eurjchem-959	229	2	,	,	PUNCT
eurjchem-959	229	3	t.	t.	PROPN
eurjchem-959	229	4	a.	a.	PROPN
eurjchem-959	229	5	;	;	PUNCT
eurjchem-959	229	6	bader	bader	PROPN
eurjchem-959	229	7	,	,	PUNCT
eurjchem-959	229	8	r.	r.	PROPN
eurjchem-959	229	9	f.	f.	PROPN
eurjchem-959	229	10	w.	w.	PROPN
eurjchem-959	229	11	chem	chem	PROPN
eurjchem-959	229	12	.	.	PUNCT
eurjchem-959	230	1	phys	phy	NOUN
eurjchem-959	230	2	.	.	PUNCT
eurjchem-959	231	1	lett	lett	PROPN
eurjchem-959	231	2	.	.	PROPN
eurjchem-959	231	3	1992	1992	NUM
eurjchem-959	231	4	,	,	PUNCT
eurjchem-959	231	5	194	194	NUM
eurjchem-959	231	6	,	,	PUNCT
eurjchem-959	231	7	1‐8	1‐8	NUM
eurjchem-959	231	8	.	.	PUNCT
eurjchem-959	232	1	[	[	X
eurjchem-959	232	2	27	27	NUM
eurjchem-959	232	3	]	]	PUNCT
eurjchem-959	232	4	.	.	PUNCT
eurjchem-959	233	1	keith	keith	PROPN
eurjchem-959	233	2	,	,	PUNCT
eurjchem-959	233	3	t.	t.	PROPN
eurjchem-959	233	4	a	a	PRON
eurjchem-959	233	5	,	,	PUNCT
eurjchem-959	233	6	bader	bader	PROPN
eurjchem-959	233	7	,	,	PUNCT
eurjchem-959	233	8	r.	r.	PROPN
eurjchem-959	233	9	f.	f.	PROPN
eurjchem-959	233	10	w.	w.	PROPN
eurjchem-959	233	11	chem	chem	PROPN
eurjchem-959	233	12	.	.	PUNCT
eurjchem-959	234	1	phys	phy	NOUN
eurjchem-959	234	2	.	.	PUNCT
eurjchem-959	235	1	lett	lett	PROPN
eurjchem-959	235	2	.	.	PUNCT
eurjchem-959	235	3	1993	1993	NUM
eurjchem-959	235	4	,	,	PUNCT
eurjchem-959	235	5	210	210	NUM
eurjchem-959	235	6	,	,	PUNCT
eurjchem-959	235	7	223‐231	223‐231	NUM
eurjchem-959	235	8	.	.	PUNCT
eurjchem-959	236	1	[	[	X
eurjchem-959	236	2	28	28	NUM
eurjchem-959	236	3	]	]	PUNCT
eurjchem-959	236	4	.	.	PUNCT
eurjchem-959	237	1	prakash	prakash	PROPN
eurjchem-959	237	2	,	,	PUNCT
eurjchem-959	237	3	r.	r.	PROPN
eurjchem-959	237	4	v.	v.	PROPN
eurjchem-959	237	5	;	;	PUNCT
eurjchem-959	237	6	rasul	rasul	PROPN
eurjchem-959	237	7	,	,	PUNCT
eurjchem-959	237	8	g.	g.	PROPN
eurjchem-959	237	9	;	;	PUNCT
eurjchem-959	237	10	surya	surya	PROPN
eurjchem-959	237	11	,	,	PUNCT
eurjchem-959	237	12	p.	p.	PROPN
eurjchem-959	237	13	g.	g.	PROPN
eurjchem-959	237	14	k.	k.	PROPN
eurjchem-959	237	15	;	;	PUNCT
eurjchem-959	237	16	olah	olah	PROPN
eurjchem-959	237	17	,	,	PUNCT
eurjchem-959	237	18	g.	g.	PROPN
eurjchem-959	237	19	a.	a.	PROPN
eurjchem-959	237	20	j.	j.	PROPN
eurjchem-959	237	21	org	org	PROPN
eurjchem-959	237	22	.	.	PUNCT
eurjchem-959	237	23	chem	chem	PROPN
eurjchem-959	237	24	.	.	PUNCT
eurjchem-959	238	1	2003	2003	NUM
eurjchem-959	238	2	,	,	PUNCT
eurjchem-959	238	3	68	68	NUM
eurjchem-959	238	4	,	,	PUNCT
eurjchem-959	238	5	3507‐3510	3507‐3510	NUM
eurjchem-959	238	6	.	.	PUNCT
eurjchem-959	239	1	[	[	X
eurjchem-959	239	2	29	29	NUM
eurjchem-959	239	3	]	]	PUNCT
eurjchem-959	239	4	.	.	PUNCT
eurjchem-959	240	1	katritzky	katritzky	PROPN
eurjchem-959	240	2	,	,	PUNCT
eurjchem-959	240	3	a.	a.	PROPN
eurjchem-959	240	4	r.	r.	PROPN
eurjchem-959	240	5	;	;	PUNCT
eurjchem-959	240	6	akhmedov	akhmedov	PROPN
eurjchem-959	240	7	,	,	PUNCT
eurjchem-959	240	8	n.	n.	PROPN
eurjchem-959	240	9	g.	g.	PROPN
eurjchem-959	240	10	;	;	PUNCT
eurjchem-959	240	11	güven	güven	PROPN
eurjchem-959	240	12	,	,	PUNCT
eurjchem-959	240	13	a.	a.	NOUN
eurjchem-959	240	14	;	;	PUNCT
eurjchem-959	240	15	doskocz	doskocz	PROPN
eurjchem-959	240	16	,	,	PUNCT
eurjchem-959	240	17	j.	j.	PROPN
eurjchem-959	240	18	;	;	PUNCT
eurjchem-959	240	19	akhmedova	akhmedova	PROPN
eurjchem-959	240	20	,	,	PUNCT
eurjchem-959	240	21	r.	r.	PROPN
eurjchem-959	240	22	g.	g.	PROPN
eurjchem-959	240	23	;	;	PUNCT
eurjchem-959	240	24	majumder	majumder	PROPN
eurjchem-959	240	25	,	,	PUNCT
eurjchem-959	240	26	s.	s.	PROPN
eurjchem-959	240	27	;	;	PUNCT
eurjchem-959	240	28	dennis	dennis	PROPN
eurjchem-959	240	29	hall	hall	PROPN
eurjchem-959	240	30	,	,	PUNCT
eurjchem-959	240	31	c.	c.	PROPN
eurjchem-959	240	32	j.	j.	PROPN
eurjchem-959	240	33	mol	mol	PROPN
eurjchem-959	240	34	.	.	PROPN
eurjchem-959	240	35	struct	struct	NOUN
eurjchem-959	240	36	.	.	PUNCT
eurjchem-959	241	1	2006	2006	NUM
eurjchem-959	241	2	,	,	PUNCT
eurjchem-959	241	3	787	787	NUM
eurjchem-959	241	4	,	,	PUNCT
eurjchem-959	241	5	131‐147	131‐147	NUM
eurjchem-959	241	6	.	.	PUNCT
eurjchem-959	242	1	[	[	X
eurjchem-959	242	2	30	30	NUM
eurjchem-959	242	3	]	]	PUNCT
eurjchem-959	242	4	.	.	PUNCT
eurjchem-959	243	1	meng	meng	PROPN
eurjchem-959	243	2	,	,	PUNCT
eurjchem-959	243	3	z.	z.	PROPN
eurjchem-959	243	4	;	;	PUNCT
eurjchem-959	243	5	carper	carper	PROPN
eurjchem-959	243	6	,	,	PUNCT
eurjchem-959	243	7	w.	w.	PROPN
eurjchem-959	243	8	r.	r.	PROPN
eurjchem-959	243	9	j.	j.	PROPN
eurjchem-959	243	10	mol	mol	PROPN
eurjchem-959	243	11	.	.	PROPN
eurjchem-959	243	12	struct	struct	NOUN
eurjchem-959	243	13	.	.	PUNCT
eurjchem-959	244	1	(	(	PUNCT
eurjchem-959	244	2	theochem	theochem	NOUN
eurjchem-959	244	3	.	.	PUNCT
eurjchem-959	244	4	)	)	PUNCT
eurjchem-959	245	1	2002	2002	NUM
eurjchem-959	245	2	,	,	PUNCT
eurjchem-959	245	3	588	588	NUM
eurjchem-959	245	4	,	,	PUNCT
eurjchem-959	245	5	45‐53	45‐53	NOUN
eurjchem-959	245	6	.	.	PUNCT
eurjchem-959	246	1	[	[	X
eurjchem-959	246	2	31	31	NUM
eurjchem-959	246	3	]	]	PUNCT
eurjchem-959	246	4	.	.	PUNCT
eurjchem-959	247	1	gallant	gallant	PROPN
eurjchem-959	247	2	,	,	PUNCT
eurjchem-959	247	3	a.	a.	PROPN
eurjchem-959	247	4	j.	j.	PROPN
eurjchem-959	247	5	;	;	PUNCT
eurjchem-959	247	6	hui	hui	PROPN
eurjchem-959	247	7	,	,	PUNCT
eurjchem-959	247	8	j.	j.	PROPN
eurjchem-959	247	9	k.	k.	PROPN
eurjchem-959	247	10	h.	h.	PROPN
eurjchem-959	247	11	;	;	PUNCT
eurjchem-959	247	12	zahariev	zahariev	PROPN
eurjchem-959	247	13	,	,	PUNCT
eurjchem-959	247	14	f.	f.	PROPN
eurjchem-959	247	15	e.	e.	PROPN
eurjchem-959	247	16	;	;	PUNCT
eurjchem-959	247	17	wang	wang	PROPN
eurjchem-959	247	18	,	,	PUNCT
eurjchem-959	247	19	y.	y.	PROPN
eurjchem-959	247	20	a.	a.	PROPN
eurjchem-959	247	21	;	;	PUNCT
eurjchem-959	247	22	maclachlan	maclachlan	PROPN
eurjchem-959	247	23	,	,	PUNCT
eurjchem-959	247	24	m.	m.	PROPN
eurjchem-959	247	25	j.	j.	PROPN
eurjchem-959	247	26	j.	j.	PROPN
eurjchem-959	247	27	org	org	PROPN
eurjchem-959	247	28	.	.	PUNCT
eurjchem-959	247	29	chem	chem	PROPN
eurjchem-959	247	30	.	.	PUNCT
eurjchem-959	248	1	2005	2005	NUM
eurjchem-959	248	2	,	,	PUNCT
eurjchem-959	248	3	70	70	NUM
eurjchem-959	248	4	,	,	PUNCT
eurjchem-959	248	5	7936‐7946	7936‐7946	NUM
eurjchem-959	248	6	.	.	PUNCT
eurjchem-959	249	1	[	[	X
eurjchem-959	249	2	32	32	NUM
eurjchem-959	249	3	]	]	PUNCT
eurjchem-959	249	4	.	.	PUNCT
eurjchem-959	250	1	salehzadeh	salehzadeh	PROPN
eurjchem-959	250	2	,	,	PUNCT
eurjchem-959	250	3	s.	s.	PROPN
eurjchem-959	250	4	;	;	PUNCT
eurjchem-959	250	5	bayat	bayat	PROPN
eurjchem-959	250	6	,	,	PUNCT
eurjchem-959	250	7	m.	m.	NOUN
eurjchem-959	250	8	j.	j.	PROPN
eurjchem-959	250	9	chinese	chinese	PROPN
eurjchem-959	250	10	chem	chem	PROPN
eurjchem-959	250	11	.	.	PUNCT
eurjchem-959	251	1	soc	soc	PROPN
eurjchem-959	251	2	.	.	PUNCT
eurjchem-959	252	1	2007	2007	NUM
eurjchem-959	252	2	,	,	PUNCT
eurjchem-959	252	3	54	54	NUM
eurjchem-959	252	4	,	,	PUNCT
eurjchem-959	252	5	1145‐1150	1145‐1150	NUM
eurjchem-959	252	6	.	.	PUNCT
eurjchem-959	253	1	[	[	X
eurjchem-959	253	2	33	33	NUM
eurjchem-959	253	3	]	]	PUNCT
eurjchem-959	253	4	.	.	PUNCT
eurjchem-959	254	1	khanmohammadi	khanmohammadi	PROPN
eurjchem-959	254	2	,	,	PUNCT
eurjchem-959	254	3	h.	h.	PROPN
eurjchem-959	254	4	;	;	PUNCT
eurjchem-959	254	5	erfantalab	erfantalab	NOUN
eurjchem-959	254	6	,	,	PUNCT
eurjchem-959	254	7	m.	m.	NOUN
eurjchem-959	254	8	spectrochim	spectrochim	PROPN
eurjchem-959	254	9	.	.	PUNCT
eurjchem-959	255	1	acta	acta	PROPN
eurjchem-959	255	2	a	a	DET
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eurjchem-959	255	4	,	,	PUNCT
eurjchem-959	255	5	75	75	NUM
eurjchem-959	255	6	,	,	PUNCT
eurjchem-959	255	7	127‐133	127‐133	NUM
eurjchem-959	255	8	.	.	PUNCT
eurjchem-959	256	1	[	[	X
eurjchem-959	256	2	34	34	NUM
eurjchem-959	256	3	]	]	PUNCT
eurjchem-959	256	4	.	.	PUNCT
eurjchem-959	256	5	sheikhshoaie	sheikhshoaie	PROPN
eurjchem-959	256	6	,	,	PUNCT
eurjchem-959	256	7	i.	i.	PROPN
eurjchem-959	256	8	;	;	PUNCT
eurjchem-959	256	9	saheb	saheb	PROPN
eurjchem-959	256	10	,	,	PUNCT
eurjchem-959	256	11	v.	v.	PROPN
eurjchem-959	256	12	spectrochim	spectrochim	PROPN
eurjchem-959	256	13	.	.	PUNCT
eurjchem-959	257	1	acta	acta	PROPN
eurjchem-959	257	2	a	a	DET
eurjchem-959	257	3	2010	2010	NUM
eurjchem-959	257	4	,	,	PUNCT
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eurjchem-959	257	6	,	,	PUNCT
eurjchem-959	257	7	1069‐1076	1069‐1076	NUM
eurjchem-959	257	8	.	.	PUNCT
eurjchem-959	258	1	[	[	X
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eurjchem-959	258	3	]	]	PUNCT
eurjchem-959	258	4	.	.	PUNCT
eurjchem-959	259	1	infante‐castillo	infante‐castillo	PROPN
eurjchem-959	259	2	,	,	PUNCT
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eurjchem-959	259	4	j.	j.	PROPN
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eurjchem-959	259	6	.	.	PROPN
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eurjchem-959	259	8	.	.	PUNCT
eurjchem-959	260	1	(	(	PUNCT
eurjchem-959	260	2	theochem	theochem	NOUN
eurjchem-959	260	3	)	)	PUNCT
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eurjchem-959	260	5	,	,	PUNCT
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eurjchem-959	260	7	,	,	PUNCT
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eurjchem-959	260	9	.	.	PUNCT
eurjchem-959	261	1	[	[	X
eurjchem-959	261	2	36	36	NUM
eurjchem-959	261	3	]	]	PUNCT
eurjchem-959	261	4	.	.	PUNCT
eurjchem-959	262	1	becke	becke	NOUN
eurjchem-959	262	2	,	,	PUNCT
eurjchem-959	262	3	a.	a.	PROPN
eurjchem-959	262	4	d.	d.	PROPN
eurjchem-959	262	5	j.	j.	PROPN
eurjchem-959	262	6	chem	chem	PROPN
eurjchem-959	262	7	.	.	PUNCT
eurjchem-959	263	1	phys	phy	NOUN
eurjchem-959	263	2	.	.	PUNCT
eurjchem-959	264	1	1993	1993	NUM
eurjchem-959	264	2	,	,	PUNCT
eurjchem-959	264	3	98	98	NUM
eurjchem-959	264	4	,	,	PUNCT
eurjchem-959	264	5	5648‐5652	5648‐5652	NUM
eurjchem-959	264	6	.	.	PUNCT
eurjchem-959	265	1	[	[	X
eurjchem-959	265	2	37	37	NUM
eurjchem-959	265	3	]	]	PUNCT
eurjchem-959	265	4	.	.	PUNCT
eurjchem-959	265	5	frisch	frisch	PROPN
eurjchem-959	265	6	,	,	PUNCT
eurjchem-959	265	7	m.	m.	NOUN
eurjchem-959	265	8	j.	j.	PROPN
eurjchem-959	265	9	;	;	PUNCT
eurjchem-959	265	10	trucks	truck	NOUN
eurjchem-959	265	11	,	,	PUNCT
eurjchem-959	265	12	g.	g.	PROPN
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eurjchem-959	265	14	;	;	PUNCT
eurjchem-959	265	15	schlegel	schlegel	PROPN
eurjchem-959	265	16	,	,	PUNCT
eurjchem-959	265	17	h.	h.	PROPN
eurjchem-959	265	18	b.	b.	PROPN
eurjchem-959	265	19	;	;	PUNCT
eurjchem-959	265	20	scuseria	scuseria	PROPN
eurjchem-959	265	21	,	,	PUNCT
eurjchem-959	265	22	g.	g.	PROPN
eurjchem-959	265	23	e.	e.	PROPN
eurjchem-959	265	24	;	;	PUNCT
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eurjchem-959	265	26	,	,	PUNCT
eurjchem-959	265	27	m.	m.	NOUN
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eurjchem-959	265	29	;	;	PUNCT
eurjchem-959	265	30	cheeseman	cheeseman	PROPN
eurjchem-959	265	31	,	,	PUNCT
eurjchem-959	265	32	j.	j.	PROPN
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eurjchem-959	265	34	;	;	PUNCT
eurjchem-959	265	35	zakrzewski	zakrzewski	PROPN
eurjchem-959	265	36	,	,	PUNCT
eurjchem-959	265	37	v.	v.	PROPN
eurjchem-959	265	38	g.	g.	PROPN
eurjchem-959	265	39	;	;	PUNCT
eurjchem-959	265	40	montgomery	montgomery	PROPN
eurjchem-959	265	41	,	,	PUNCT
eurjchem-959	265	42	j.	j.	PROPN
eurjchem-959	265	43	a.	a.	PROPN
eurjchem-959	265	44	;	;	PUNCT
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eurjchem-959	265	46	,	,	PUNCT
eurjchem-959	265	47	r.	r.	PROPN
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eurjchem-959	265	49	;	;	PUNCT
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eurjchem-959	265	52	j.	j.	PROPN
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eurjchem-959	265	54	;	;	PUNCT
eurjchem-959	265	55	dapprich	dapprich	PROPN
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eurjchem-959	265	57	s.	s.	PROPN
eurjchem-959	265	58	;	;	PUNCT
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eurjchem-959	265	61	j.	j.	PROPN
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eurjchem-959	265	66	a.	a.	PROPN
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eurjchem-959	265	68	;	;	PUNCT
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eurjchem-959	265	71	k.	k.	PROPN
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eurjchem-959	265	73	;	;	PUNCT
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eurjchem-959	265	75	,	,	PUNCT
eurjchem-959	265	76	m.	m.	NOUN
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eurjchem-959	265	78	;	;	PUNCT
eurjchem-959	265	79	farkas	farkas	PROPN
eurjchem-959	265	80	,	,	PUNCT
eurjchem-959	265	81	o.	o.	PROPN
eurjchem-959	265	82	;	;	PUNCT
eurjchem-959	265	83	tomasi	tomasi	PROPN
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eurjchem-959	265	85	j.	j.	PROPN
eurjchem-959	265	86	;	;	PUNCT
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eurjchem-959	265	97	r.	r.	PROPN
eurjchem-959	265	98	;	;	PUNCT
eurjchem-959	265	99	menucci	menucci	PROPN
eurjchem-959	265	100	,	,	PUNCT
eurjchem-959	265	101	b.	b.	PROPN
eurjchem-959	265	102	;	;	PUNCT
eurjchem-959	265	103	pomelli	pomelli	PROPN
eurjchem-959	265	104	,	,	PUNCT
eurjchem-959	265	105	c.	c.	PROPN
eurjchem-959	265	106	;	;	PUNCT
eurjchem-959	265	107	adamo	adamo	PROPN
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eurjchem-959	265	109	c.	c.	PROPN
eurjchem-959	265	110	;	;	PUNCT
eurjchem-959	265	111	clifford	clifford	PROPN
eurjchem-959	265	112	,	,	PUNCT
eurjchem-959	265	113	s.	s.	PROPN
eurjchem-959	265	114	;	;	PUNCT
eurjchem-959	265	115	ochterski	ochterski	PROPN
eurjchem-959	265	116	,	,	PUNCT
eurjchem-959	265	117	j.	j.	PROPN
eurjchem-959	265	118	;	;	PUNCT
eurjchem-959	265	119	petersson	petersson	PROPN
eurjchem-959	265	120	,	,	PUNCT
eurjchem-959	265	121	g.	g.	PROPN
eurjchem-959	265	122	a.	a.	PROPN
eurjchem-959	265	123	;	;	PUNCT
eurjchem-959	265	124	ayala	ayala	PROPN
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eurjchem-959	265	126	p.	p.	PROPN
eurjchem-959	265	127	y.	y.	PROPN
eurjchem-959	265	128	;	;	PUNCT
eurjchem-959	265	129	cui	cui	PROPN
eurjchem-959	265	130	,	,	PUNCT
eurjchem-959	265	131	q.	q.	PROPN
eurjchem-959	265	132	;	;	PUNCT
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eurjchem-959	265	135	k.	k.	PROPN
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eurjchem-959	265	139	d.	d.	PROPN
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eurjchem-959	265	144	a.	a.	PROPN
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eurjchem-959	265	146	;	;	PUNCT
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eurjchem-959	265	148	,	,	PUNCT
eurjchem-959	265	149	k.	k.	PROPN
eurjchem-959	265	150	;	;	PUNCT
eurjchem-959	265	151	foresman	foresman	PROPN
eurjchem-959	265	152	,	,	PUNCT
eurjchem-959	265	153	j.	j.	PROPN
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eurjchem-959	265	155	;	;	PUNCT
eurjchem-959	265	156	ciolowski	ciolowski	PROPN
eurjchem-959	265	157	,	,	PUNCT
eurjchem-959	265	158	j.	j.	PROPN
eurjchem-959	265	159	;	;	PUNCT
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eurjchem-959	265	161	,	,	PUNCT
eurjchem-959	265	162	j.	j.	PROPN
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eurjchem-959	265	164	;	;	PUNCT
eurjchem-959	265	165	stefanov	stefanov	PROPN
eurjchem-959	265	166	,	,	PUNCT
eurjchem-959	265	167	b.	b.	PROPN
eurjchem-959	265	168	b.	b.	PROPN
eurjchem-959	265	169	;	;	PUNCT
eurjchem-959	265	170	liu	liu	PROPN
eurjchem-959	265	171	,	,	PUNCT
eurjchem-959	265	172	g.	g.	PROPN
eurjchem-959	265	173	;	;	PUNCT
eurjchem-959	265	174	liashenko	liashenko	PROPN
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eurjchem-959	265	176	a.	a.	NOUN
eurjchem-959	265	177	;	;	PUNCT
eurjchem-959	265	178	piskorz	piskorz	PROPN
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eurjchem-959	265	180	p.	p.	NOUN
eurjchem-959	265	181	;	;	PUNCT
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eurjchem-959	265	185	;	;	PUNCT
eurjchem-959	265	186	gomperts	gomperts	PROPN
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eurjchem-959	265	188	r.	r.	PROPN
eurjchem-959	265	189	;	;	PUNCT
eurjchem-959	265	190	martin	martin	PROPN
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eurjchem-959	265	192	r.	r.	PROPN
eurjchem-959	265	193	l.	l.	PROPN
eurjchem-959	265	194	;	;	PUNCT
eurjchem-959	265	195	fox	fox	PROPN
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eurjchem-959	265	197	d.	d.	PROPN
eurjchem-959	265	198	j.	j.	PROPN
eurjchem-959	265	199	;	;	PUNCT
eurjchem-959	265	200	keith	keith	PROPN
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eurjchem-959	265	202	t.	t.	PROPN
eurjchem-959	265	203	;	;	PUNCT
eurjchem-959	265	204	al‐laham	al‐laham	PROPN
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eurjchem-959	265	208	;	;	PUNCT
eurjchem-959	265	209	peng	peng	PROPN
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eurjchem-959	265	211	c.	c.	PROPN
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eurjchem-959	265	213	;	;	PUNCT
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eurjchem-959	265	215	,	,	PUNCT
eurjchem-959	265	216	a.	a.	NOUN
eurjchem-959	265	217	;	;	PUNCT
eurjchem-959	265	218	gonzales	gonzales	PROPN
eurjchem-959	265	219	,	,	PUNCT
eurjchem-959	265	220	c.	c.	NOUN
eurjchem-959	265	221	;	;	PUNCT
eurjchem-959	265	222	challacombe	challacombe	ADJ
eurjchem-959	265	223	,	,	PUNCT
eurjchem-959	265	224	m.	m.	NOUN
eurjchem-959	265	225	;	;	PUNCT
eurjchem-959	265	226	gill	gill	PROPN
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eurjchem-959	265	228	p.	p.	PROPN
eurjchem-959	265	229	m.	m.	PROPN
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eurjchem-959	265	231	;	;	PUNCT
eurjchem-959	265	232	jonhson	jonhson	PROPN
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eurjchem-959	265	234	b.	b.	PROPN
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eurjchem-959	265	236	;	;	PUNCT
eurjchem-959	265	237	chen	chen	PROPN
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eurjchem-959	265	239	w.	w.	PROPN
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eurjchem-959	265	241	wong	wong	PROPN
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eurjchem-959	265	243	m.	m.	PROPN
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eurjchem-959	265	245	;	;	PUNCT
eurjchem-959	265	246	andres	andres	PROPN
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eurjchem-959	265	248	j.	j.	PROPN
eurjchem-959	265	249	l.	l.	PROPN
eurjchem-959	265	250	;	;	PUNCT
eurjchem-959	265	251	head‐gordon	head‐gordon	PROPN
eurjchem-959	265	252	,	,	PUNCT
eurjchem-959	265	253	m.	m.	NOUN
eurjchem-959	265	254	;	;	PUNCT
eurjchem-959	265	255	repogle	repogle	VERB
eurjchem-959	265	256	,	,	PUNCT
eurjchem-959	265	257	e.	e.	PROPN
eurjchem-959	265	258	s.	s.	PROPN
eurjchem-959	265	259	;	;	PUNCT
eurjchem-959	265	260	pople	pople	PROPN
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eurjchem-959	265	262	j.	j.	PROPN
eurjchem-959	265	263	a.	a.	PROPN
eurjchem-959	265	264	,	,	PUNCT
eurjchem-959	265	265	gaussian	gaussian	NOUN
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eurjchem-959	265	267	,	,	PUNCT
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eurjchem-959	265	271	,	,	PUNCT
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eurjchem-959	265	273	,	,	PUNCT
eurjchem-959	265	274	pittsburgh	pittsburgh	PROPN
eurjchem-959	265	275	,	,	PUNCT
eurjchem-959	265	276	pa	pa	PROPN
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eurjchem-959	265	279	.	.	PUNCT
eurjchem-959	266	1	[	[	X
eurjchem-959	266	2	38	38	NUM
eurjchem-959	266	3	]	]	PUNCT
eurjchem-959	266	4	.	.	PUNCT
eurjchem-959	267	1	cheeseman	cheeseman	PROPN
eurjchem-959	267	2	,	,	PUNCT
eurjchem-959	267	3	j.	j.	PROPN
eurjchem-959	267	4	r.	r.	PROPN
eurjchem-959	267	5	trucks	trucks	PROPN
eurjchem-959	267	6	,	,	PUNCT
eurjchem-959	267	7	g.	g.	PROPN
eurjchem-959	267	8	w.	w.	PROPN
eurjchem-959	267	9	;	;	PUNCT
eurjchem-959	267	10	keith	keith	PROPN
eurjchem-959	267	11	,	,	PUNCT
eurjchem-959	267	12	t.	t.	PROPN
eurjchem-959	267	13	a.	a.	NOUN
eurjchem-959	267	14	;	;	PUNCT
eurjchem-959	267	15	frisch	frisch	PROPN
eurjchem-959	267	16	,	,	PUNCT
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eurjchem-959	267	18	j.	j.	PROPN
eurjchem-959	267	19	j.	j.	PROPN
eurjchem-959	267	20	chem	chem	PROPN
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eurjchem-959	268	1	phys	phy	NOUN
eurjchem-959	268	2	.	.	PUNCT
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eurjchem-959	269	2	,	,	PUNCT
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eurjchem-959	269	4	,	,	PUNCT
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eurjchem-959	269	6	.	.	PUNCT
eurjchem-959	270	1	[	[	X
eurjchem-959	270	2	39	39	NUM
eurjchem-959	270	3	]	]	PUNCT
eurjchem-959	270	4	.	.	PUNCT
eurjchem-959	271	1	hyper	hyper	PROPN
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eurjchem-959	272	5	;	;	PUNCT
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eurjchem-959	273	3	]	]	PUNCT
eurjchem-959	273	4	.	.	PUNCT
eurjchem-959	274	1	keypour	keypour	PROPN
eurjchem-959	274	2	,	,	PUNCT
eurjchem-959	274	3	h.	h.	PROPN
eurjchem-959	274	4	;	;	PUNCT
eurjchem-959	274	5	rezaeivala	rezaeivala	PROPN
eurjchem-959	274	6	,	,	PUNCT
eurjchem-959	274	7	m.	m.	NOUN
eurjchem-959	274	8	;	;	PUNCT
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eurjchem-959	274	10	,	,	PUNCT
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eurjchem-959	274	12	;	;	PUNCT
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eurjchem-959	274	19	,	,	PUNCT
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eurjchem-959	275	1	[	[	X
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eurjchem-959	275	4	.	.	PUNCT
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eurjchem-959	276	2	,	,	PUNCT
eurjchem-959	276	3	h.	h.	PROPN
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eurjchem-959	276	5	;	;	PUNCT
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eurjchem-959	276	7	,	,	PUNCT
eurjchem-959	276	8	a.	a.	PROPN
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eurjchem-959	276	12	.	.	PUNCT
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eurjchem-959	277	2	,	,	PUNCT
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eurjchem-959	277	4	,	,	PUNCT
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eurjchem-959	277	6	.	.	PUNCT
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eurjchem-959	278	4	.	.	PUNCT
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eurjchem-959	279	2	,	,	PUNCT
eurjchem-959	279	3	t.	t.	PROPN
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eurjchem-959	279	5	;	;	PUNCT
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eurjchem-959	279	8	j.	j.	PROPN
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eurjchem-959	279	10	;	;	PUNCT
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eurjchem-959	279	13	s.	s.	PROPN
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eurjchem-959	281	2	.	.	PUNCT
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eurjchem-959	282	2	,	,	PUNCT
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eurjchem-959	282	6	.	.	PUNCT
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eurjchem-959	283	4	.	.	PUNCT
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eurjchem-959	284	4	;	;	PUNCT
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eurjchem-959	284	6	,	,	PUNCT
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eurjchem-959	284	8	;	;	PUNCT
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eurjchem-959	284	10	,	,	PUNCT
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eurjchem-959	284	12	;	;	PUNCT
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eurjchem-959	284	14	,	,	PUNCT
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eurjchem-959	284	19	,	,	PUNCT
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eurjchem-959	285	4	.	.	PUNCT
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eurjchem-959	286	2	,	,	PUNCT
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eurjchem-959	287	2	.	.	PUNCT
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eurjchem-959	289	2	,	,	PUNCT
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