id	sid	tid	token	lemma	pos
iajs-2794	1	1	ibn	ibn	PROPN
iajs-2794	1	2	al	al	PROPN
iajs-2794	1	3	-	-	PUNCT
iajs-2794	1	4	haitham	haitham	PROPN
iajs-2794	1	5	jour	jour	X
iajs-2794	1	6	.	.	PROPN
iajs-2794	1	7	for	for	ADP
iajs-2794	1	8	pure	pure	ADJ
iajs-2794	1	9	&	&	CCONJ
iajs-2794	1	10	appl	appl	PROPN
iajs-2794	1	11	.	.	PUNCT
iajs-2794	2	1	sci	sci	PROPN
iajs-2794	2	2	.	.	PROPN
iajs-2794	3	1	53	53	NUM
iajs-2794	3	2	(	(	PUNCT
iajs-2794	3	3	1)2022	1)2022	PROPN
iajs-2794	3	4	16	16	NUM
iajs-2794	3	5	this	this	DET
iajs-2794	3	6	work	work	NOUN
iajs-2794	3	7	is	be	AUX
iajs-2794	3	8	licensed	license	VERB
iajs-2794	3	9	under	under	ADP
iajs-2794	3	10	a	a	DET
iajs-2794	3	11	creative	creative	ADJ
iajs-2794	3	12	commons	common	NOUN
iajs-2794	3	13	attribution	attribution	NOUN
iajs-2794	3	14	4.0	4.0	NUM
iajs-2794	3	15	international	international	ADJ
iajs-2794	3	16	license	license	NOUN
iajs-2794	3	17	.	.	PUNCT
iajs-2794	4	1	calculate	calculate	VERB
iajs-2794	4	2	the	the	DET
iajs-2794	4	3	thermal	thermal	ADJ
iajs-2794	4	4	properties	property	NOUN
iajs-2794	4	5	of	of	ADP
iajs-2794	4	6	(	(	PUNCT
iajs-2794	4	7	s2f2	s2f2	X
iajs-2794	4	8	)	)	PUNCT
iajs-2794	4	9	using	use	VERB
iajs-2794	4	10	semi	semi	ADJ
iajs-2794	4	11	-	-	ADJ
iajs-2794	4	12	empirical	empirical	ADJ
iajs-2794	4	13	quantum	quantum	ADJ
iajs-2794	4	14	mechanics	mechanic	NOUN
iajs-2794	4	15	(	(	PUNCT
iajs-2794	4	16	mndo	mndo	NOUN
iajs-2794	4	17	/	/	SYM
iajs-2794	4	18	pm3	pm3	PROPN
iajs-2794	4	19	)	)	PUNCT
iajs-2794	4	20	abstract	abstract	ADJ
iajs-2794	4	21	in	in	ADP
iajs-2794	4	22	this	this	DET
iajs-2794	4	23	paper	paper	NOUN
iajs-2794	4	24	,	,	PUNCT
iajs-2794	4	25	thermal	thermal	ADJ
iajs-2794	4	26	properties	property	NOUN
iajs-2794	4	27	were	be	AUX
iajs-2794	4	28	performed	perform	VERB
iajs-2794	4	29	by	by	ADP
iajs-2794	4	30	using	use	VERB
iajs-2794	4	31	semi	semi	ADJ
iajs-2794	4	32	-	-	ADJ
iajs-2794	4	33	empirical	empirical	ADJ
iajs-2794	4	34	theoretical	theoretical	ADJ
iajs-2794	4	35	calculations	calculation	NOUN
iajs-2794	4	36	to	to	PART
iajs-2794	4	37	study	study	VERB
iajs-2794	4	38	the	the	DET
iajs-2794	4	39	molecular	molecular	ADJ
iajs-2794	4	40	structure	structure	NOUN
iajs-2794	4	41	of	of	ADP
iajs-2794	4	42	a	a	DET
iajs-2794	4	43	nonlinear	nonlinear	ADJ
iajs-2794	4	44	molecular	molecular	ADJ
iajs-2794	4	45	system	system	NOUN
iajs-2794	4	46	,	,	PUNCT
iajs-2794	4	47	the	the	DET
iajs-2794	4	48	(	(	PUNCT
iajs-2794	4	49	s2f2	s2f2	NOUN
iajs-2794	4	50	)	)	PUNCT
iajs-2794	4	51	molecule	molecule	NOUN
iajs-2794	4	52	in	in	ADP
iajs-2794	4	53	the	the	DET
iajs-2794	4	54	infrared	infrared	ADJ
iajs-2794	4	55	region	region	NOUN
iajs-2794	4	56	,	,	PUNCT
iajs-2794	4	57	by	by	ADP
iajs-2794	4	58	using	use	VERB
iajs-2794	4	59	semi	semi	ADJ
iajs-2794	4	60	-	-	ADJ
iajs-2794	4	61	empirical	empirical	ADJ
iajs-2794	4	62	quantum	quantum	NOUN
iajs-2794	4	63	programs	program	NOUN
iajs-2794	4	64	in	in	ADP
iajs-2794	4	65	the	the	DET
iajs-2794	4	66	(	(	PUNCT
iajs-2794	4	67	mndo	mndo	NOUN
iajs-2794	4	68	/	/	SYM
iajs-2794	4	69	pm3	pm3	PROPN
iajs-2794	4	70	)	)	PUNCT
iajs-2794	4	71	method	method	NOUN
iajs-2794	4	72	.	.	PUNCT
iajs-2794	5	1	this	this	DET
iajs-2794	5	2	study	study	NOUN
iajs-2794	5	3	is	be	AUX
iajs-2794	5	4	under	under	ADP
iajs-2794	5	5	the	the	DET
iajs-2794	5	6	condition	condition	NOUN
iajs-2794	5	7	of	of	ADP
iajs-2794	5	8	obtaining	obtain	VERB
iajs-2794	5	9	the	the	DET
iajs-2794	5	10	stable	stable	ADJ
iajs-2794	5	11	structure	structure	NOUN
iajs-2794	5	12	of	of	ADP
iajs-2794	5	13	the	the	DET
iajs-2794	5	14	molecule	molecule	NOUN
iajs-2794	5	15	in	in	ADP
iajs-2794	5	16	which	which	PRON
iajs-2794	5	17	the	the	DET
iajs-2794	5	18	molecule	molecule	NOUN
iajs-2794	5	19	obtains	obtain	VERB
iajs-2794	5	20	the	the	DET
iajs-2794	5	21	minimum	minimum	ADJ
iajs-2794	5	22	value	value	NOUN
iajs-2794	5	23	of	of	ADP
iajs-2794	5	24	the	the	DET
iajs-2794	5	25	total	total	ADJ
iajs-2794	5	26	energy	energy	NOUN
iajs-2794	5	27	.	.	PUNCT
iajs-2794	6	1	the	the	DET
iajs-2794	6	2	thermodynamic	thermodynamic	ADJ
iajs-2794	6	3	properties	property	NOUN
iajs-2794	6	4	were	be	AUX
iajs-2794	6	5	also	also	ADV
iajs-2794	6	6	calculated	calculate	VERB
iajs-2794	6	7	,	,	PUNCT
iajs-2794	6	8	including	include	VERB
iajs-2794	6	9	the	the	DET
iajs-2794	6	10	heat	heat	NOUN
iajs-2794	6	11	of	of	ADP
iajs-2794	6	12	formation	formation	NOUN
iajs-2794	6	13	,	,	PUNCT
iajs-2794	6	14	whose	whose	DET
iajs-2794	6	15	value	value	NOUN
iajs-2794	6	16	was	be	AUX
iajs-2794	6	17	(	(	PUNCT
iajs-2794	6	18	-61.002kcal	-61.002kcal	ADJ
iajs-2794	6	19	/	/	SYM
iajs-2794	6	20	mol	mol	PROPN
iajs-2794	6	21	)	)	PUNCT
iajs-2794	6	22	,	,	PUNCT
iajs-2794	6	23	the	the	DET
iajs-2794	6	24	entropy	entropy	NOUN
iajs-2794	6	25	and	and	CCONJ
iajs-2794	6	26	its	its	PRON
iajs-2794	6	27	value	value	NOUN
iajs-2794	6	28	(	(	PUNCT
iajs-2794	6	29	78.2916	78.2916	NUM
iajs-2794	6	30	cal	cal	NOUN
iajs-2794	6	31	/	/	SYM
iajs-2794	6	32	mol.k	mol.k	NOUN
iajs-2794	6	33	)	)	PUNCT
iajs-2794	6	34	,	,	PUNCT
iajs-2794	6	35	as	as	ADV
iajs-2794	6	36	well	well	ADV
iajs-2794	6	37	as	as	ADP
iajs-2794	6	38	the	the	DET
iajs-2794	6	39	heat	heat	NOUN
iajs-2794	6	40	capacity	capacity	NOUN
iajs-2794	6	41	(	(	PUNCT
iajs-2794	6	42	15.9454	15.9454	NUM
iajs-2794	6	43	cal	cal	NOUN
iajs-2794	6	44	/	/	SYM
iajs-2794	6	45	mol.k	mol.k	NOUN
iajs-2794	6	46	)	)	PUNCT
iajs-2794	6	47	and	and	CCONJ
iajs-2794	6	48	the	the	DET
iajs-2794	6	49	enthalpy	enthalpy	NOUN
iajs-2794	6	50	(	(	PUNCT
iajs-2794	6	51	3763.434	3763.434	PROPN
iajs-2794	6	52	cal	cal	ADJ
iajs-2794	6	53	/mol	/mol	PROPN
iajs-2794	6	54	)	)	PUNCT
iajs-2794	6	55	,	,	PUNCT
iajs-2794	6	56	gibbs	gibbs	PROPN
iajs-2794	6	57	free	free	ADJ
iajs-2794	6	58	energy	energy	NOUN
iajs-2794	6	59	,	,	PUNCT
iajs-2794	6	60	it	it	PRON
iajs-2794	6	61	was	be	AUX
iajs-2794	6	62	valued	value	VERB
iajs-2794	6	63	at	at	ADP
iajs-2794	6	64	(	(	PUNCT
iajs-2794	6	65	-19567.5	-19567.5	PROPN
iajs-2794	6	66	cal	cal	PROPN
iajs-2794	6	67	/	/	SYM
iajs-2794	6	68	mol	mol	NOUN
iajs-2794	6	69	)	)	PUNCT
iajs-2794	6	70	,	,	PUNCT
iajs-2794	6	71	these	these	DET
iajs-2794	6	72	values	value	NOUN
iajs-2794	6	73	were	be	AUX
iajs-2794	6	74	taken	take	VERB
iajs-2794	6	75	at	at	ADP
iajs-2794	6	76	the	the	DET
iajs-2794	6	77	standard	standard	ADJ
iajs-2794	6	78	temperature	temperature	NOUN
iajs-2794	7	1	298	298	NUM
iajs-2794	7	2	k	k	NOUN
iajs-2794	7	3	,	,	PUNCT
iajs-2794	7	4	withdrawing	withdraw	VERB
iajs-2794	7	5	these	these	DET
iajs-2794	7	6	relationships	relationship	NOUN
iajs-2794	7	7	in	in	ADP
iajs-2794	7	8	graphs	graph	NOUN
iajs-2794	7	9	and	and	CCONJ
iajs-2794	7	10	showing	show	VERB
iajs-2794	7	11	the	the	DET
iajs-2794	7	12	changes	change	NOUN
iajs-2794	7	13	in	in	ADP
iajs-2794	7	14	the	the	DET
iajs-2794	7	15	state	state	NOUN
iajs-2794	7	16	that	that	SCONJ
iajs-2794	7	17	the	the	DET
iajs-2794	7	18	molecule	molecule	NOUN
iajs-2794	7	19	passes	pass	VERB
iajs-2794	7	20	through	through	ADV
iajs-2794	7	21	,	,	PUNCT
iajs-2794	7	22	and	and	CCONJ
iajs-2794	7	23	comparing	compare	VERB
iajs-2794	7	24	these	these	DET
iajs-2794	7	25	values	value	NOUN
iajs-2794	7	26	with	with	ADP
iajs-2794	7	27	the	the	DET
iajs-2794	7	28	experimental	experimental	ADJ
iajs-2794	7	29	results	result	NOUN
iajs-2794	7	30	.	.	PUNCT
iajs-2794	8	1	key	key	ADJ
iajs-2794	8	2	words	word	NOUN
iajs-2794	8	3	:	:	PUNCT
iajs-2794	8	4	s2f2	s2f2	PROPN
iajs-2794	8	5	,	,	PUNCT
iajs-2794	8	6	pm3	pm3	PROPN
iajs-2794	8	7	,	,	PUNCT
iajs-2794	8	8	thermal	thermal	ADJ
iajs-2794	8	9	properties	property	NOUN
iajs-2794	8	10	,	,	PUNCT
iajs-2794	8	11	molecular	molecular	ADJ
iajs-2794	8	12	structure	structure	NOUN
iajs-2794	8	13	,	,	PUNCT
iajs-2794	8	14	semi	semi	ADJ
iajs-2794	8	15	-	-	ADJ
iajs-2794	8	16	empirical	empirical	ADJ
iajs-2794	8	17	.	.	PUNCT
iajs-2794	9	1	1	1	X
iajs-2794	9	2	.	.	X
iajs-2794	9	3	introduction	introduction	NOUN
iajs-2794	9	4	the	the	DET
iajs-2794	9	5	sulfur	sulfur	NOUN
iajs-2794	9	6	halide	halide	NOUN
iajs-2794	9	7	molecules	molecule	NOUN
iajs-2794	9	8	are	be	AUX
iajs-2794	9	9	of	of	ADP
iajs-2794	9	10	great	great	ADJ
iajs-2794	9	11	scientific	scientific	ADJ
iajs-2794	9	12	and	and	CCONJ
iajs-2794	9	13	industrial	industrial	ADJ
iajs-2794	9	14	importance	importance	NOUN
iajs-2794	9	15	.	.	PUNCT
iajs-2794	10	1	made	make	VERB
iajs-2794	10	2	scientists	scientist	NOUN
iajs-2794	10	3	interested	interested	ADJ
iajs-2794	10	4	in	in	ADP
iajs-2794	10	5	studying	study	VERB
iajs-2794	10	6	their	their	PRON
iajs-2794	10	7	properties	property	NOUN
iajs-2794	10	8	theoretically	theoretically	ADV
iajs-2794	10	9	and	and	CCONJ
iajs-2794	10	10	practically	practically	ADV
iajs-2794	10	11	.	.	PUNCT
iajs-2794	11	1	all	all	DET
iajs-2794	11	2	molecules	molecule	NOUN
iajs-2794	11	3	have	have	VERB
iajs-2794	11	4	three	three	NUM
iajs-2794	11	5	main	main	ADJ
iajs-2794	11	6	spectral	spectral	ADJ
iajs-2794	11	7	transitions	transition	NOUN
iajs-2794	11	8	:	:	PUNCT
iajs-2794	11	9	(	(	PUNCT
iajs-2794	11	10	electronic	electronic	ADJ
iajs-2794	11	11	transitions	transition	NOUN
iajs-2794	11	12	,	,	PUNCT
iajs-2794	11	13	their	their	PRON
iajs-2794	11	14	frequencies	frequency	NOUN
iajs-2794	11	15	are	be	AUX
iajs-2794	11	16	located	locate	VERB
iajs-2794	11	17	in	in	ADP
iajs-2794	11	18	the	the	DET
iajs-2794	11	19	visible	visible	ADJ
iajs-2794	11	20	and	and	CCONJ
iajs-2794	11	21	ultraviolet	ultraviolet	ADJ
iajs-2794	11	22	regions	region	NOUN
iajs-2794	11	23	,	,	PUNCT
iajs-2794	11	24	vibrational	vibrational	ADJ
iajs-2794	11	25	transitions	transition	NOUN
iajs-2794	11	26	and	and	CCONJ
iajs-2794	11	27	their	their	PRON
iajs-2794	11	28	frequencies	frequency	NOUN
iajs-2794	11	29	are	be	AUX
iajs-2794	11	30	located	locate	VERB
iajs-2794	11	31	in	in	ADP
iajs-2794	11	32	the	the	DET
iajs-2794	11	33	near	near	ADJ
iajs-2794	11	34	and	and	CCONJ
iajs-2794	11	35	middle	middle	ADJ
iajs-2794	11	36	infrared	infrared	ADJ
iajs-2794	11	37	region	region	NOUN
iajs-2794	11	38	,	,	PUNCT
iajs-2794	11	39	and	and	CCONJ
iajs-2794	11	40	rotational	rotational	ADJ
iajs-2794	11	41	transitions	transition	NOUN
iajs-2794	11	42	and	and	CCONJ
iajs-2794	11	43	their	their	PRON
iajs-2794	11	44	frequencies	frequency	NOUN
iajs-2794	11	45	are	be	AUX
iajs-2794	11	46	located	locate	VERB
iajs-2794	11	47	in	in	ADP
iajs-2794	11	48	the	the	DET
iajs-2794	11	49	far	far	ADV
iajs-2794	11	50	-	-	PUNCT
iajs-2794	11	51	infrared	infrare	VERB
iajs-2794	11	52	region	region	NOUN
iajs-2794	11	53	and	and	CCONJ
iajs-2794	11	54	microwave	microwave	NOUN
iajs-2794	11	55	)	)	PUNCT
iajs-2794	11	56	.	.	PUNCT
iajs-2794	12	1	ibn	ibn	PROPN
iajs-2794	12	2	al	al	PROPN
iajs-2794	12	3	haitham	haitham	PROPN
iajs-2794	12	4	journal	journal	PROPN
iajs-2794	12	5	for	for	ADP
iajs-2794	12	6	pure	pure	ADJ
iajs-2794	12	7	and	and	CCONJ
iajs-2794	12	8	applied	apply	VERB
iajs-2794	12	9	science	science	NOUN
iajs-2794	12	10	journal	journal	PROPN
iajs-2794	12	11	homepage	homepage	NOUN
iajs-2794	12	12	:	:	PUNCT
iajs-2794	12	13	http://jih.uobaghdad.edu.iq/index.php/j/index	http://jih.uobaghdad.edu.iq/index.php/j/index	PROPN
iajs-2794	12	14	haider	haider	PROPN
iajs-2794	12	15	m.j	m.j	PROPN
iajs-2794	12	16	.	.	PROPN
iajs-2794	12	17	haider	haider	PROPN
iajs-2794	12	18	hayderm.alhayderi@uokufa.edu.iq	hayderm.alhayderi@uokufa.edu.iq	PROPN
iajs-2794	12	19	department	department	PROPN
iajs-2794	12	20	of	of	ADP
iajs-2794	12	21	physics	physics	PROPN
iajs-2794	12	22	,	,	PUNCT
iajs-2794	12	23	faculty	faculty	NOUN
iajs-2794	12	24	of	of	ADP
iajs-2794	12	25	education	education	NOUN
iajs-2794	12	26	for	for	ADP
iajs-2794	12	27	girls	girl	NOUN
iajs-2794	12	28	,	,	PUNCT
iajs-2794	12	29	kufa	kufa	PROPN
iajs-2794	12	30	university	university	PROPN
iajs-2794	12	31	,	,	PUNCT
iajs-2794	12	32	najaf	najaf	PROPN
iajs-2794	12	33	,	,	PUNCT
iajs-2794	12	34	iraq	iraq	PROPN
iajs-2794	12	35	.	.	PUNCT
iajs-2794	13	1	doi	doi	NOUN
iajs-2794	13	2	:	:	PUNCT
iajs-2794	13	3	10.30526/35.1.2794	10.30526/35.1.2794	NUM
iajs-2794	13	4	article	article	NOUN
iajs-2794	13	5	history	history	NOUN
iajs-2794	13	6	:	:	PUNCT
iajs-2794	13	7	received,1	received,1	PROPN
iajs-2794	13	8	august	august	PROPN
iajs-2794	13	9	,	,	PUNCT
iajs-2794	13	10	2021	2021	NUM
iajs-2794	13	11	,	,	PUNCT
iajs-2794	13	12	accepted,4	accepted,4	NOUN
iajs-2794	13	13	october	october	PROPN
iajs-2794	13	14	,	,	PUNCT
iajs-2794	13	15	2021	2021	NUM
iajs-2794	13	16	,	,	PUNCT
iajs-2794	13	17	published	publish	VERB
iajs-2794	13	18	in	in	ADP
iajs-2794	13	19	january	january	PROPN
iajs-2794	13	20	2022	2022	NUM
iajs-2794	13	21	.	.	PUNCT
iajs-2794	14	1	nada	nada	PROPN
iajs-2794	14	2	j.	j.	PROPN
iajs-2794	14	3	resan	resan	PROPN
iajs-2794	14	4	nadajassim84@gmail.com	nadajassim84@gmail.com	X
iajs-2794	15	1	iraq_alkarkh	iraq_alkarkh	PROPN
iajs-2794	15	2	education	education	PROPN
iajs-2794	15	3	directorate3	directorate3	PROPN
iajs-2794	15	4	,	,	PUNCT
iajs-2794	15	5	baghdad	baghdad	PROPN
iajs-2794	15	6	,	,	PUNCT
iajs-2794	15	7	iraq	iraq	PROPN
iajs-2794	15	8	.	.	PUNCT
iajs-2794	15	9	ruaa	ruaa	VERB
iajs-2794	15	10	s.	s.	PROPN
iajs-2794	15	11	abdullhussein	abdullhussein	PROPN
iajs-2794	15	12	ruaaalzubaidy83@gmail.com	ruaaalzubaidy83@gmail.com	PROPN
iajs-2794	15	13	college	college	PROPN
iajs-2794	15	14	of	of	ADP
iajs-2794	15	15	health	health	PROPN
iajs-2794	15	16	and	and	CCONJ
iajs-2794	15	17	medical	medical	ADJ
iajs-2794	15	18	technology	technology	NOUN
iajs-2794	15	19	,	,	PUNCT
iajs-2794	15	20	middle	middle	PROPN
iajs-2794	15	21	technical	technical	PROPN
iajs-2794	15	22	university	university	PROPN
iajs-2794	15	23	,	,	PUNCT
iajs-2794	15	24	baghdad	baghdad	PROPN
iajs-2794	15	25	,	,	PUNCT
iajs-2794	15	26	iraq	iraq	PROPN
iajs-2794	15	27	.	.	PUNCT
iajs-2794	16	1	https://creativecommons.org/licenses/by/4.0/	https://creativecommons.org/licenses/by/4.0/	PROPN
iajs-2794	16	2	mailto:hayderm.alhayderi@uokufa.edu.iq	mailto:hayderm.alhayderi@uokufa.edu.iq	PROPN
iajs-2794	16	3	mailto:nadajassim84@gmail.com	mailto:nadajassim84@gmail.com	PROPN
iajs-2794	16	4	mailto:ruaaalzubaidy83@gmail.com	mailto:ruaaalzubaidy83@gmail.com	PROPN
iajs-2794	16	5	ibn	ibn	PROPN
iajs-2794	16	6	al	al	PROPN
iajs-2794	16	7	-	-	PUNCT
iajs-2794	16	8	haitham	haitham	PROPN
iajs-2794	16	9	jour	jour	X
iajs-2794	16	10	.	.	PROPN
iajs-2794	17	1	for	for	ADP
iajs-2794	17	2	pure	pure	ADJ
iajs-2794	17	3	&	&	CCONJ
iajs-2794	17	4	appl	appl	PROPN
iajs-2794	17	5	.	.	PUNCT
iajs-2794	18	1	sci	sci	PROPN
iajs-2794	18	2	.	.	PROPN
iajs-2794	19	1	53	53	NUM
iajs-2794	19	2	(	(	PUNCT
iajs-2794	19	3	1)2022	1)2022	PROPN
iajs-2794	19	4	17	17	NUM
iajs-2794	19	5	the	the	DET
iajs-2794	19	6	molecule	molecule	NOUN
iajs-2794	19	7	of	of	ADP
iajs-2794	19	8	sulfur	sulfur	NOUN
iajs-2794	19	9	fluoride	fluoride	NOUN
iajs-2794	19	10	(	(	PUNCT
iajs-2794	19	11	s2f2	s2f2	X
iajs-2794	19	12	)	)	PUNCT
iajs-2794	19	13	is	be	AUX
iajs-2794	19	14	one	one	NUM
iajs-2794	19	15	of	of	ADP
iajs-2794	19	16	the	the	DET
iajs-2794	19	17	semiconducting	semiconducte	VERB
iajs-2794	19	18	substances	substance	NOUN
iajs-2794	19	19	treated	treat	VERB
iajs-2794	19	20	with	with	ADP
iajs-2794	19	21	halogen	halogen	NOUN
iajs-2794	19	22	(	(	PUNCT
iajs-2794	19	23	f	f	X
iajs-2794	19	24	)	)	PUNCT
iajs-2794	19	25	,	,	PUNCT
iajs-2794	19	26	as	as	SCONJ
iajs-2794	19	27	its	its	PRON
iajs-2794	19	28	molecular	molecular	ADJ
iajs-2794	19	29	weight	weight	NOUN
iajs-2794	19	30	is	be	AUX
iajs-2794	19	31	(	(	PUNCT
iajs-2794	19	32	molecular	molecular	ADJ
iajs-2794	19	33	weight	weight	NOUN
iajs-2794	19	34	=	=	SYM
iajs-2794	19	35	102.117	102.117	NUM
iajs-2794	19	36	amu	amu	NOUN
iajs-2794	19	37	)	)	PUNCT
iajs-2794	19	38	,	,	PUNCT
iajs-2794	19	39	and	and	CCONJ
iajs-2794	19	40	its	its	PRON
iajs-2794	19	41	melting	melting	NOUN
iajs-2794	19	42	point	point	NOUN
iajs-2794	19	43	reaches	reach	VERB
iajs-2794	19	44	the	the	DET
iajs-2794	19	45	limits	limit	NOUN
iajs-2794	19	46	of	of	ADP
iajs-2794	19	47	(	(	PUNCT
iajs-2794	19	48	-120.5	-120.5	PROPN
iajs-2794	19	49	oc	oc	PROPN
iajs-2794	19	50	)	)	PUNCT
iajs-2794	19	51	,	,	PUNCT
iajs-2794	19	52	the	the	DET
iajs-2794	19	53	boiling	boiling	NOUN
iajs-2794	19	54	point	point	NOUN
iajs-2794	19	55	reaches	reach	VERB
iajs-2794	19	56	the	the	DET
iajs-2794	19	57	limits	limit	NOUN
iajs-2794	19	58	of	of	ADP
iajs-2794	19	59	(	(	PUNCT
iajs-2794	19	60	-38.4oc	-38.4oc	PROPN
iajs-2794	19	61	)	)	PUNCT
iajs-2794	19	62	[	[	X
iajs-2794	19	63	1	1	NUM
iajs-2794	19	64	]	]	PUNCT
iajs-2794	19	65	.	.	PUNCT
iajs-2794	20	1	it	it	PRON
iajs-2794	20	2	was	be	AUX
iajs-2794	20	3	prepared	prepare	VERB
iajs-2794	20	4	from	from	ADP
iajs-2794	20	5	the	the	DET
iajs-2794	20	6	reaction	reaction	NOUN
iajs-2794	20	7	of	of	ADP
iajs-2794	20	8	silver	silver	NOUN
iajs-2794	20	9	fluoride	fluoride	NOUN
iajs-2794	20	10	with	with	ADP
iajs-2794	20	11	sulfur	sulfur	NOUN
iajs-2794	20	12	at	at	ADP
iajs-2794	20	13	a	a	DET
iajs-2794	20	14	temperature	temperature	NOUN
iajs-2794	20	15	of	of	ADP
iajs-2794	20	16	200	200	NUM
iajs-2794	20	17	oc	oc	NOUN
iajs-2794	20	18	.	.	PUNCT
iajs-2794	21	1	s2f2	s2f2	PROPN
iajs-2794	21	2	is	be	AUX
iajs-2794	21	3	rapidly	rapidly	ADV
iajs-2794	21	4	dissociating	dissociate	VERB
iajs-2794	21	5	,	,	PUNCT
iajs-2794	21	6	and	and	CCONJ
iajs-2794	21	7	therefore	therefore	ADV
iajs-2794	21	8	it	it	PRON
iajs-2794	21	9	is	be	AUX
iajs-2794	21	10	difficult	difficult	ADJ
iajs-2794	21	11	to	to	PART
iajs-2794	21	12	obtain	obtain	VERB
iajs-2794	21	13	it	it	PRON
iajs-2794	21	14	in	in	ADP
iajs-2794	21	15	the	the	DET
iajs-2794	21	16	pure	pure	ADJ
iajs-2794	21	17	state	state	NOUN
iajs-2794	22	1	[	[	X
iajs-2794	22	2	2	2	NUM
iajs-2794	22	3	]	]	PUNCT
iajs-2794	22	4	.	.	PUNCT
iajs-2794	23	1	haider	haider	PROPN
iajs-2794	23	2	m.j	m.j	PROPN
iajs-2794	23	3	.	.	PROPN
iajs-2794	23	4	haider	haider	PROPN
iajs-2794	23	5	studied	study	VERB
iajs-2794	23	6	spectral	spectral	ADJ
iajs-2794	23	7	and	and	CCONJ
iajs-2794	23	8	thermal	thermal	ADJ
iajs-2794	23	9	characteristics	characteristic	NOUN
iajs-2794	23	10	utilizing	utilize	VERB
iajs-2794	23	11	theoretical	theoretical	ADJ
iajs-2794	23	12	semi	semi	ADJ
iajs-2794	23	13	-	-	ADJ
iajs-2794	23	14	empirical	empirical	ADJ
iajs-2794	23	15	calculations	calculation	NOUN
iajs-2794	23	16	to	to	PART
iajs-2794	23	17	examine	examine	VERB
iajs-2794	23	18	the	the	DET
iajs-2794	23	19	molecular	molecular	ADJ
iajs-2794	23	20	structure	structure	NOUN
iajs-2794	23	21	for	for	ADP
iajs-2794	23	22	non	non	ADJ
iajs-2794	23	23	-	-	ADJ
iajs-2794	23	24	linear	linear	ADJ
iajs-2794	23	25	systems	system	NOUN
iajs-2794	23	26	,	,	PUNCT
iajs-2794	23	27	that	that	DET
iajs-2794	23	28	moleculer	moleculer	NOUN
iajs-2794	23	29	(	(	PUNCT
iajs-2794	23	30	s2f2	s2f2	NOUN
iajs-2794	23	31	)	)	PUNCT
iajs-2794	23	32	in	in	ADP
iajs-2794	23	33	infrared	infrared	NOUN
iajs-2794	23	34	,	,	PUNCT
iajs-2794	23	35	using	use	VERB
iajs-2794	23	36	semi	semi	ADJ
iajs-2794	23	37	-	-	ADJ
iajs-2794	23	38	empirical	empirical	ADJ
iajs-2794	23	39	programs	program	NOUN
iajs-2794	23	40	and	and	CCONJ
iajs-2794	23	41	methods	method	NOUN
iajs-2794	23	42	(	(	PUNCT
iajs-2794	23	43	mndo	mndo	NOUN
iajs-2794	23	44	/	/	SYM
iajs-2794	23	45	pm3	pm3	PROPN
iajs-2794	23	46	)	)	PUNCT
iajs-2794	23	47	.	.	PUNCT
iajs-2794	24	1	the	the	DET
iajs-2794	24	2	aim	aim	NOUN
iajs-2794	24	3	of	of	ADP
iajs-2794	24	4	this	this	DET
iajs-2794	24	5	paper	paper	NOUN
iajs-2794	24	6	thermal	thermal	ADJ
iajs-2794	24	7	properties	property	NOUN
iajs-2794	24	8	is	be	AUX
iajs-2794	24	9	achieved	achieve	VERB
iajs-2794	24	10	by	by	ADP
iajs-2794	24	11	using	use	VERB
iajs-2794	24	12	semi	semi	ADJ
iajs-2794	24	13	-	-	ADJ
iajs-2794	24	14	empirical	empirical	ADJ
iajs-2794	24	15	theoretical	theoretical	ADJ
iajs-2794	24	16	calculations	calculation	NOUN
iajs-2794	24	17	to	to	PART
iajs-2794	24	18	study	study	VERB
iajs-2794	24	19	the	the	DET
iajs-2794	24	20	molecular	molecular	ADJ
iajs-2794	24	21	structure	structure	NOUN
iajs-2794	24	22	of	of	ADP
iajs-2794	24	23	a	a	DET
iajs-2794	24	24	nonlinear	nonlinear	ADJ
iajs-2794	24	25	molecular	molecular	ADJ
iajs-2794	24	26	system	system	NOUN
iajs-2794	24	27	,	,	PUNCT
iajs-2794	24	28	which	which	PRON
iajs-2794	24	29	is	be	AUX
iajs-2794	24	30	the	the	DET
iajs-2794	24	31	(	(	PUNCT
iajs-2794	24	32	s2f2	s2f2	NOUN
iajs-2794	24	33	)	)	PUNCT
iajs-2794	24	34	molecule	molecule	NOUN
iajs-2794	24	35	in	in	ADP
iajs-2794	24	36	the	the	DET
iajs-2794	24	37	infrared	infrared	ADJ
iajs-2794	24	38	region	region	NOUN
iajs-2794	24	39	,	,	PUNCT
iajs-2794	24	40	by	by	ADP
iajs-2794	24	41	using	use	VERB
iajs-2794	24	42	semi	semi	ADJ
iajs-2794	24	43	-	-	ADJ
iajs-2794	24	44	empirical	empirical	ADJ
iajs-2794	24	45	quantum	quantum	NOUN
iajs-2794	24	46	programs	program	NOUN
iajs-2794	24	47	in	in	ADP
iajs-2794	24	48	the	the	DET
iajs-2794	24	49	(	(	PUNCT
iajs-2794	24	50	mndo	mndo	NOUN
iajs-2794	24	51	/	/	SYM
iajs-2794	24	52	pm3	pm3	PROPN
iajs-2794	24	53	)	)	PUNCT
iajs-2794	24	54	method	method	NOUN
iajs-2794	24	55	.	.	PUNCT
iajs-2794	25	1	2	2	X
iajs-2794	25	2	.	.	X
iajs-2794	25	3	theoretical	theoretical	ADJ
iajs-2794	25	4	background	background	NOUN
iajs-2794	25	5	to	to	PART
iajs-2794	25	6	study	study	VERB
iajs-2794	25	7	the	the	DET
iajs-2794	25	8	molecular	molecular	ADJ
iajs-2794	25	9	spectra	spectra	NOUN
iajs-2794	25	10	for	for	ADP
iajs-2794	25	11	any	any	DET
iajs-2794	25	12	molecule	molecule	NOUN
iajs-2794	25	13	,	,	PUNCT
iajs-2794	25	14	however	however	ADV
iajs-2794	25	15	complex	complex	ADJ
iajs-2794	25	16	,	,	PUNCT
iajs-2794	25	17	there	there	PRON
iajs-2794	25	18	are	be	VERB
iajs-2794	25	19	two	two	NUM
iajs-2794	25	20	main	main	ADJ
iajs-2794	25	21	methods	method	NOUN
iajs-2794	25	22	:	:	PUNCT
iajs-2794	25	23	raman	raman	NOUN
iajs-2794	25	24	spectra	spectra	NOUN
iajs-2794	25	25	,	,	PUNCT
iajs-2794	25	26	which	which	PRON
iajs-2794	25	27	depend	depend	VERB
iajs-2794	25	28	on	on	ADP
iajs-2794	25	29	the	the	DET
iajs-2794	25	30	principle	principle	NOUN
iajs-2794	25	31	of	of	ADP
iajs-2794	25	32	electromagnetic	electromagnetic	ADJ
iajs-2794	25	33	rays	ray	NOUN
iajs-2794	25	34	scattering	scatter	VERB
iajs-2794	25	35	,	,	PUNCT
iajs-2794	25	36	and	and	CCONJ
iajs-2794	25	37	the	the	DET
iajs-2794	25	38	second	second	ADJ
iajs-2794	25	39	is	be	AUX
iajs-2794	25	40	infrared	infrared	ADJ
iajs-2794	25	41	frequencies	frequency	NOUN
iajs-2794	25	42	,	,	PUNCT
iajs-2794	25	43	which	which	PRON
iajs-2794	25	44	depend	depend	VERB
iajs-2794	25	45	on	on	ADP
iajs-2794	25	46	the	the	DET
iajs-2794	25	47	interaction	interaction	NOUN
iajs-2794	25	48	of	of	ADP
iajs-2794	25	49	electromagnetic	electromagnetic	ADJ
iajs-2794	25	50	radiation	radiation	NOUN
iajs-2794	25	51	with	with	ADP
iajs-2794	25	52	the	the	DET
iajs-2794	25	53	molecules	molecule	NOUN
iajs-2794	25	54	of	of	ADP
iajs-2794	25	55	the	the	DET
iajs-2794	25	56	material	material	NOUN
iajs-2794	25	57	,	,	PUNCT
iajs-2794	25	58	where	where	SCONJ
iajs-2794	25	59	the	the	DET
iajs-2794	25	60	molecule	molecule	NOUN
iajs-2794	25	61	absorbs	absorb	VERB
iajs-2794	25	62	infrared	infrared	ADJ
iajs-2794	25	63	radiation	radiation	NOUN
iajs-2794	25	64	and	and	CCONJ
iajs-2794	25	65	converts	convert	VERB
iajs-2794	25	66	its	its	PRON
iajs-2794	25	67	energy	energy	NOUN
iajs-2794	25	68	into	into	ADP
iajs-2794	25	69	vibrational	vibrational	ADJ
iajs-2794	25	70	energy	energy	NOUN
iajs-2794	25	71	for	for	ADP
iajs-2794	25	72	the	the	DET
iajs-2794	25	73	atoms	atom	NOUN
iajs-2794	25	74	that	that	PRON
iajs-2794	25	75	form	form	VERB
iajs-2794	25	76	the	the	DET
iajs-2794	25	77	molecule	molecule	NOUN
iajs-2794	25	78	.	.	PUNCT
iajs-2794	26	1	according	accord	VERB
iajs-2794	26	2	to	to	ADP
iajs-2794	26	3	quantum	quantum	ADJ
iajs-2794	26	4	laws	law	NOUN
iajs-2794	26	5	,	,	PUNCT
iajs-2794	26	6	this	this	DET
iajs-2794	26	7	energy	energy	NOUN
iajs-2794	26	8	is	be	AUX
iajs-2794	26	9	quantized	quantize	VERB
iajs-2794	26	10	(	(	PUNCT
iajs-2794	26	11	meaning	mean	VERB
iajs-2794	26	12	it	it	PRON
iajs-2794	26	13	takes	take	VERB
iajs-2794	26	14	specific	specific	ADJ
iajs-2794	26	15	values	value	NOUN
iajs-2794	26	16	according	accord	VERB
iajs-2794	26	17	to	to	ADP
iajs-2794	26	18	energy	energy	NOUN
iajs-2794	26	19	levels	level	NOUN
iajs-2794	26	20	)	)	PUNCT
iajs-2794	26	21	,	,	PUNCT
iajs-2794	26	22	and	and	CCONJ
iajs-2794	26	23	then	then	ADV
iajs-2794	26	24	the	the	DET
iajs-2794	26	25	molecule	molecule	NOUN
iajs-2794	26	26	moves	move	VERB
iajs-2794	26	27	from	from	ADP
iajs-2794	26	28	one	one	NUM
iajs-2794	26	29	level	level	NOUN
iajs-2794	26	30	to	to	ADP
iajs-2794	26	31	another	another	DET
iajs-2794	26	32	higher	high	ADJ
iajs-2794	26	33	[	[	X
iajs-2794	26	34	3	3	NUM
iajs-2794	26	35	]	]	PUNCT
iajs-2794	26	36	.	.	PUNCT
iajs-2794	27	1	the	the	DET
iajs-2794	27	2	approximation	approximation	NOUN
iajs-2794	27	3	methods	method	NOUN
iajs-2794	27	4	used	use	VERB
iajs-2794	27	5	in	in	ADP
iajs-2794	27	6	solving	solve	VERB
iajs-2794	27	7	the	the	DET
iajs-2794	27	8	schrödinger	schrödinger	ADJ
iajs-2794	27	9	equation	equation	NOUN
iajs-2794	27	10	for	for	ADP
iajs-2794	27	11	systems	system	NOUN
iajs-2794	27	12	that	that	PRON
iajs-2794	27	13	are	be	AUX
iajs-2794	27	14	important	important	ADJ
iajs-2794	27	15	for	for	SCONJ
iajs-2794	27	16	the	the	DET
iajs-2794	27	17	chemical	chemical	NOUN
iajs-2794	27	18	and	and	CCONJ
iajs-2794	27	19	physical	physical	ADJ
iajs-2794	27	20	point	point	NOUN
iajs-2794	27	21	of	of	ADP
iajs-2794	27	22	view	view	NOUN
iajs-2794	27	23	usually	usually	ADV
iajs-2794	27	24	lead	lead	VERB
iajs-2794	27	25	to	to	ADP
iajs-2794	27	26	complex	complex	ADJ
iajs-2794	27	27	calculations	calculation	NOUN
iajs-2794	27	28	that	that	PRON
iajs-2794	27	29	could	could	AUX
iajs-2794	27	30	not	not	PART
iajs-2794	27	31	be	be	AUX
iajs-2794	27	32	achieved	achieve	VERB
iajs-2794	27	33	,	,	PUNCT
iajs-2794	27	34	as	as	SCONJ
iajs-2794	27	35	the	the	DET
iajs-2794	27	36	theoretical	theoretical	ADJ
iajs-2794	27	37	quantum	quantum	ADJ
iajs-2794	27	38	calculations	calculation	NOUN
iajs-2794	27	39	were	be	AUX
iajs-2794	27	40	complicated	complicate	VERB
iajs-2794	27	41	due	due	ADP
iajs-2794	27	42	to	to	ADP
iajs-2794	27	43	the	the	DET
iajs-2794	27	44	complexities	complexity	NOUN
iajs-2794	27	45	associated	associate	VERB
iajs-2794	27	46	with	with	ADP
iajs-2794	27	47	mathematical	mathematical	ADJ
iajs-2794	27	48	solutions	solution	NOUN
iajs-2794	27	49	in	in	ADP
iajs-2794	27	50	terms	term	NOUN
iajs-2794	27	51	of	of	ADP
iajs-2794	27	52	the	the	DET
iajs-2794	27	53	high	high	ADJ
iajs-2794	27	54	cost	cost	NOUN
iajs-2794	27	55	of	of	ADP
iajs-2794	27	56	huge	huge	ADJ
iajs-2794	27	57	calculations	calculation	NOUN
iajs-2794	27	58	and	and	CCONJ
iajs-2794	27	59	the	the	DET
iajs-2794	27	60	slow	slow	ADJ
iajs-2794	27	61	calculation	calculation	NOUN
iajs-2794	27	62	speed	speed	NOUN
iajs-2794	27	63	that	that	PRON
iajs-2794	27	64	lasts	last	VERB
iajs-2794	27	65	for	for	ADP
iajs-2794	27	66	months	month	NOUN
iajs-2794	27	67	to	to	PART
iajs-2794	27	68	solve	solve	VERB
iajs-2794	27	69	the	the	DET
iajs-2794	27	70	particles	particle	NOUN
iajs-2794	27	71	simple	simple	ADJ
iajs-2794	27	72	and	and	CCONJ
iajs-2794	27	73	years	year	NOUN
iajs-2794	27	74	of	of	ADP
iajs-2794	27	75	solving	solve	VERB
iajs-2794	27	76	medium	medium	ADJ
iajs-2794	27	77	particles	particle	NOUN
iajs-2794	27	78	.	.	PUNCT
iajs-2794	28	1	because	because	SCONJ
iajs-2794	28	2	of	of	ADP
iajs-2794	28	3	the	the	DET
iajs-2794	28	4	rapid	rapid	ADJ
iajs-2794	28	5	development	development	NOUN
iajs-2794	28	6	in	in	ADP
iajs-2794	28	7	the	the	DET
iajs-2794	28	8	past	past	ADJ
iajs-2794	28	9	few	few	ADJ
iajs-2794	28	10	years	year	NOUN
iajs-2794	28	11	in	in	ADP
iajs-2794	28	12	the	the	DET
iajs-2794	28	13	field	field	NOUN
iajs-2794	28	14	of	of	ADP
iajs-2794	28	15	high	high	ADJ
iajs-2794	28	16	-	-	PUNCT
iajs-2794	28	17	speed	speed	NOUN
iajs-2794	28	18	electronic	electronic	ADJ
iajs-2794	28	19	computers	computer	NOUN
iajs-2794	28	20	,	,	PUNCT
iajs-2794	28	21	approximation	approximation	NOUN
iajs-2794	28	22	methods	method	NOUN
iajs-2794	28	23	have	have	AUX
iajs-2794	28	24	been	be	AUX
iajs-2794	28	25	developed	develop	VERB
iajs-2794	28	26	to	to	PART
iajs-2794	28	27	provide	provide	VERB
iajs-2794	28	28	solutions	solution	NOUN
iajs-2794	28	29	that	that	PRON
iajs-2794	28	30	sometimes	sometimes	ADV
iajs-2794	28	31	come	come	VERB
iajs-2794	28	32	close	close	ADV
iajs-2794	28	33	in	in	ADP
iajs-2794	28	34	terms	term	NOUN
iajs-2794	28	35	of	of	ADP
iajs-2794	28	36	accuracy	accuracy	NOUN
iajs-2794	28	37	to	to	ADP
iajs-2794	28	38	the	the	DET
iajs-2794	28	39	approximate	approximate	ADJ
iajs-2794	28	40	solutions	solution	NOUN
iajs-2794	28	41	of	of	ADP
iajs-2794	28	42	the	the	DET
iajs-2794	28	43	schrödinger	schrödinger	ADJ
iajs-2794	28	44	equation	equation	NOUN
iajs-2794	28	45	.	.	PUNCT
iajs-2794	29	1	the	the	DET
iajs-2794	29	2	calculations	calculation	NOUN
iajs-2794	29	3	of	of	ADP
iajs-2794	29	4	the	the	DET
iajs-2794	29	5	semi	semi	ADJ
iajs-2794	29	6	-	-	ADJ
iajs-2794	29	7	empirical	empirical	ADJ
iajs-2794	29	8	methods	method	NOUN
iajs-2794	29	9	are	be	AUX
iajs-2794	29	10	characterized	characterize	VERB
iajs-2794	29	11	by	by	ADP
iajs-2794	29	12	the	the	DET
iajs-2794	29	13	speed	speed	NOUN
iajs-2794	29	14	of	of	ADP
iajs-2794	29	15	implementation	implementation	NOUN
iajs-2794	29	16	,	,	PUNCT
iajs-2794	29	17	as	as	SCONJ
iajs-2794	29	18	quantum	quantum	ADJ
iajs-2794	29	19	scientists	scientist	NOUN
iajs-2794	29	20	have	have	AUX
iajs-2794	29	21	resorted	resort	VERB
iajs-2794	29	22	to	to	ADP
iajs-2794	29	23	methods	method	NOUN
iajs-2794	29	24	of	of	ADP
iajs-2794	29	25	approximation	approximation	NOUN
iajs-2794	29	26	,	,	PUNCT
iajs-2794	29	27	and	and	CCONJ
iajs-2794	29	28	among	among	ADP
iajs-2794	29	29	these	these	DET
iajs-2794	29	30	advanced	advanced	ADJ
iajs-2794	29	31	semi	semi	ADJ
iajs-2794	29	32	-	-	ADJ
iajs-2794	29	33	empirical	empirical	ADJ
iajs-2794	29	34	methods	method	NOUN
iajs-2794	29	35	that	that	PRON
iajs-2794	29	36	were	be	AUX
iajs-2794	29	37	used	use	VERB
iajs-2794	29	38	in	in	ADP
iajs-2794	29	39	the	the	DET
iajs-2794	29	40	research	research	NOUN
iajs-2794	29	41	is	be	AUX
iajs-2794	29	42	the	the	DET
iajs-2794	29	43	mndo	mndo	NOUN
iajs-2794	29	44	-	-	PUNCT
iajs-2794	29	45	pm3	pm3	PROPN
iajs-2794	29	46	method	method	NOUN
iajs-2794	29	47	,	,	PUNCT
iajs-2794	29	48	as	as	SCONJ
iajs-2794	29	49	this	this	DET
iajs-2794	29	50	method	method	NOUN
iajs-2794	29	51	rises	rise	VERB
iajs-2794	29	52	to	to	ADP
iajs-2794	29	53	somewhat	somewhat	ADV
iajs-2794	29	54	advanced	advanced	ADJ
iajs-2794	29	55	levels	level	NOUN
iajs-2794	29	56	,	,	PUNCT
iajs-2794	29	57	especially	especially	ADV
iajs-2794	29	58	when	when	SCONJ
iajs-2794	29	59	dealing	deal	VERB
iajs-2794	29	60	with	with	ADP
iajs-2794	29	61	molecules	molecule	NOUN
iajs-2794	29	62	that	that	PRON
iajs-2794	29	63	contain	contain	VERB
iajs-2794	29	64	electron	electron	NOUN
iajs-2794	29	65	-	-	PUNCT
iajs-2794	29	66	electron	electron	NOUN
iajs-2794	29	67	effects	effect	NOUN
iajs-2794	29	68	.	.	PUNCT
iajs-2794	30	1	electrons	electron	NOUN
iajs-2794	30	2	or	or	CCONJ
iajs-2794	30	3	electron	electron	NOUN
iajs-2794	30	4	pairs	pair	NOUN
iajs-2794	30	5	,	,	PUNCT
iajs-2794	30	6	which	which	PRON
iajs-2794	30	7	are	be	AUX
iajs-2794	30	8	the	the	DET
iajs-2794	30	9	property	property	NOUN
iajs-2794	30	10	of	of	ADP
iajs-2794	30	11	all	all	DET
iajs-2794	30	12	high	high	ADJ
iajs-2794	30	13	-	-	PUNCT
iajs-2794	30	14	energy	energy	NOUN
iajs-2794	30	15	molecules	molecule	NOUN
iajs-2794	30	16	(	(	PUNCT
iajs-2794	30	17	hem	hem	NOUN
iajs-2794	30	18	)	)	PUNCT
iajs-2794	30	19	.	.	PUNCT
iajs-2794	31	1	therefore	therefore	ADV
iajs-2794	31	2	,	,	PUNCT
iajs-2794	31	3	the	the	DET
iajs-2794	31	4	mndo	mndo	NOUN
iajs-2794	31	5	-	-	PUNCT
iajs-2794	31	6	pm3	pm3	PROPN
iajs-2794	31	7	method	method	NOUN
iajs-2794	31	8	calculated	calculate	VERB
iajs-2794	31	9	within	within	ADP
iajs-2794	31	10	the	the	DET
iajs-2794	31	11	winmopac7.21	winmopac7.21	PROPN
iajs-2794	31	12	program	program	NOUN
iajs-2794	31	13	made	make	VERB
iajs-2794	31	14	there	there	PRON
iajs-2794	31	15	is	be	VERB
iajs-2794	31	16	a	a	DET
iajs-2794	31	17	great	great	ADJ
iajs-2794	31	18	convergence	convergence	NOUN
iajs-2794	31	19	between	between	ADP
iajs-2794	31	20	the	the	DET
iajs-2794	31	21	results	result	NOUN
iajs-2794	31	22	of	of	ADP
iajs-2794	31	23	this	this	DET
iajs-2794	31	24	method	method	NOUN
iajs-2794	31	25	and	and	CCONJ
iajs-2794	31	26	the	the	DET
iajs-2794	31	27	experimental	experimental	ADJ
iajs-2794	31	28	values	value	NOUN
iajs-2794	31	29	measured	measure	VERB
iajs-2794	31	30	experimentally	experimentally	ADV
iajs-2794	31	31	,	,	PUNCT
iajs-2794	31	32	this	this	DET
iajs-2794	31	33	convergence	convergence	NOUN
iajs-2794	31	34	is	be	AUX
iajs-2794	31	35	the	the	DET
iajs-2794	31	36	motivation	motivation	NOUN
iajs-2794	31	37	for	for	ADP
iajs-2794	31	38	using	use	VERB
iajs-2794	31	39	the	the	DET
iajs-2794	31	40	pm3	pm3	PROPN
iajs-2794	31	41	method	method	NOUN
iajs-2794	31	42	.	.	PUNCT
iajs-2794	32	1	in	in	ADP
iajs-2794	32	2	this	this	DET
iajs-2794	32	3	research	research	NOUN
iajs-2794	32	4	,	,	PUNCT
iajs-2794	32	5	three	three	NUM
iajs-2794	32	6	basic	basic	ADJ
iajs-2794	32	7	mathematical	mathematical	ADJ
iajs-2794	32	8	programs	program	NOUN
iajs-2794	32	9	were	be	AUX
iajs-2794	32	10	used	use	VERB
iajs-2794	32	11	[	[	PUNCT
iajs-2794	32	12	2	2	NUM
iajs-2794	32	13	]	]	SYM
iajs-2794	32	14	:	:	PUNCT
iajs-2794	32	15	2.1	2.1	NUM
iajs-2794	32	16	.	.	PUNCT
iajs-2794	33	1	pcmodel	pcmodel	PROPN
iajs-2794	33	2	program	program	VERB
iajs-2794	33	3	a	a	DET
iajs-2794	33	4	program	program	NOUN
iajs-2794	33	5	in	in	ADP
iajs-2794	33	6	the	the	DET
iajs-2794	33	7	form	form	NOUN
iajs-2794	33	8	of	of	ADP
iajs-2794	33	9	molecular	molecular	ADJ
iajs-2794	33	10	mechanics	mechanic	NOUN
iajs-2794	33	11	(	(	PUNCT
iajs-2794	33	12	mm	mm	NOUN
iajs-2794	33	13	)	)	PUNCT
iajs-2794	33	14	)	)	PUNCT
iajs-2794	34	1	that	that	PRON
iajs-2794	34	2	uses	use	VERB
iajs-2794	34	3	analytical	analytical	ADJ
iajs-2794	34	4	functions	function	NOUN
iajs-2794	34	5	(	(	PUNCT
iajs-2794	34	6	r	r	NOUN
iajs-2794	34	7	,	,	PUNCT
iajs-2794	34	8	θ	θ	PROPN
iajs-2794	34	9	,	,	PUNCT
iajs-2794	34	10	φ	φ	NUM
iajs-2794	34	11	)	)	PUNCT
iajs-2794	34	12	represent	represent	VERB
iajs-2794	34	13	the	the	DET
iajs-2794	34	14	interior	interior	ADJ
iajs-2794	34	15	coordinates	coordinate	NOUN
iajs-2794	34	16	such	such	ADJ
iajs-2794	34	17	as	as	ADP
iajs-2794	34	18	the	the	DET
iajs-2794	34	19	length	length	NOUN
iajs-2794	34	20	of	of	ADP
iajs-2794	34	21	the	the	DET
iajs-2794	34	22	bond	bond	NOUN
iajs-2794	34	23	,	,	PUNCT
iajs-2794	34	24	the	the	DET
iajs-2794	34	25	curvature	curvature	NOUN
iajs-2794	34	26	of	of	ADP
iajs-2794	34	27	the	the	DET
iajs-2794	34	28	angle	angle	NOUN
iajs-2794	34	29	,	,	PUNCT
iajs-2794	34	30	and	and	CCONJ
iajs-2794	34	31	the	the	DET
iajs-2794	34	32	angle	angle	NOUN
iajs-2794	34	33	of	of	ADP
iajs-2794	34	34	the	the	DET
iajs-2794	34	35	surfaces	surface	NOUN
iajs-2794	34	36	.	.	PUNCT
iajs-2794	35	1	(	(	PUNCT
iajs-2794	35	2	angle	angle	NOUN
iajs-2794	35	3	dihedral	dihedral	NOUN
iajs-2794	35	4	)	)	PUNCT
iajs-2794	35	5	.	.	PUNCT
iajs-2794	36	1	compared	compare	VERB
iajs-2794	36	2	with	with	ADP
iajs-2794	36	3	the	the	DET
iajs-2794	36	4	appropriate	appropriate	ADJ
iajs-2794	36	5	method	method	NOUN
iajs-2794	36	6	for	for	ADP
iajs-2794	36	7	reducing	reduce	VERB
iajs-2794	36	8	energy	energy	NOUN
iajs-2794	36	9	to	to	ADP
iajs-2794	36	10	an	an	DET
iajs-2794	36	11	optimum	optimum	ADJ
iajs-2794	36	12	(	(	PUNCT
iajs-2794	36	13	geometry	geometry	NOUN
iajs-2794	36	14	improvement	improvement	NOUN
iajs-2794	36	15	)	)	PUNCT
iajs-2794	36	16	,	,	PUNCT
iajs-2794	36	17	by	by	ADP
iajs-2794	36	18	correcting	correct	VERB
iajs-2794	36	19	the	the	DET
iajs-2794	36	20	geometry	geometry	NOUN
iajs-2794	36	21	of	of	ADP
iajs-2794	36	22	the	the	DET
iajs-2794	36	23	molecule	molecule	NOUN
iajs-2794	36	24	.	.	PUNCT
iajs-2794	37	1	in	in	ADP
iajs-2794	37	2	this	this	DET
iajs-2794	37	3	program	program	NOUN
iajs-2794	37	4	,	,	PUNCT
iajs-2794	37	5	a	a	DET
iajs-2794	37	6	file	file	NOUN
iajs-2794	37	7	is	be	AUX
iajs-2794	37	8	obtained	obtain	VERB
iajs-2794	37	9	that	that	PRON
iajs-2794	37	10	contains	contain	VERB
iajs-2794	37	11	the	the	DET
iajs-2794	37	12	internal	internal	ADJ
iajs-2794	37	13	coordinates	coordinate	NOUN
iajs-2794	37	14	of	of	ADP
iajs-2794	37	15	the	the	DET
iajs-2794	37	16	position	position	NOUN
iajs-2794	37	17	that	that	PRON
iajs-2794	37	18	have	have	AUX
iajs-2794	37	19	been	be	AUX
iajs-2794	37	20	ibn	ibn	PROPN
iajs-2794	37	21	al	al	PROPN
iajs-2794	37	22	-	-	PUNCT
iajs-2794	37	23	haitham	haitham	PROPN
iajs-2794	37	24	jour	jour	X
iajs-2794	37	25	.	.	PROPN
iajs-2794	37	26	for	for	ADP
iajs-2794	37	27	pure	pure	ADJ
iajs-2794	37	28	&	&	CCONJ
iajs-2794	37	29	appl	appl	PROPN
iajs-2794	37	30	.	.	PUNCT
iajs-2794	38	1	sci	sci	PROPN
iajs-2794	38	2	.	.	PROPN
iajs-2794	39	1	53	53	NUM
iajs-2794	39	2	(	(	PUNCT
iajs-2794	39	3	1)2022	1)2022	PROPN
iajs-2794	39	4	18	18	NUM
iajs-2794	39	5	distributed	distribute	VERB
iajs-2794	39	6	in	in	ADP
iajs-2794	39	7	the	the	DET
iajs-2794	39	8	form	form	NOUN
iajs-2794	39	9	of	of	ADP
iajs-2794	39	10	a	a	DET
iajs-2794	39	11	geometrically	geometrically	ADV
iajs-2794	39	12	or	or	CCONJ
iajs-2794	39	13	spatially	spatially	ADV
iajs-2794	39	14	formed	form	VERB
iajs-2794	39	15	particle	particle	NOUN
iajs-2794	39	16	.	.	PUNCT
iajs-2794	40	1	this	this	DET
iajs-2794	40	2	file	file	NOUN
iajs-2794	40	3	is	be	AUX
iajs-2794	40	4	in	in	ADP
iajs-2794	40	5	an	an	DET
iajs-2794	40	6	image	image	NOUN
iajs-2794	40	7	and	and	CCONJ
iajs-2794	40	8	is	be	AUX
iajs-2794	40	9	wrapped	wrap	VERB
iajs-2794	40	10	and	and	CCONJ
iajs-2794	40	11	through	through	ADP
iajs-2794	40	12	it	it	PRON
iajs-2794	40	13	the	the	DET
iajs-2794	40	14	lengths	length	NOUN
iajs-2794	40	15	of	of	ADP
iajs-2794	40	16	the	the	DET
iajs-2794	40	17	bonds	bond	NOUN
iajs-2794	40	18	,	,	PUNCT
iajs-2794	40	19	the	the	DET
iajs-2794	40	20	values	value	NOUN
iajs-2794	40	21	of	of	ADP
iajs-2794	40	22	the	the	DET
iajs-2794	40	23	interaction	interaction	NOUN
iajs-2794	40	24	angles	angle	NOUN
iajs-2794	40	25	,	,	PUNCT
iajs-2794	40	26	the	the	DET
iajs-2794	40	27	values	value	NOUN
iajs-2794	40	28	of	of	ADP
iajs-2794	40	29	the	the	DET
iajs-2794	40	30	angles	angle	NOUN
iajs-2794	40	31	of	of	ADP
iajs-2794	40	32	the	the	DET
iajs-2794	40	33	surfaces	surface	NOUN
iajs-2794	40	34	,	,	PUNCT
iajs-2794	40	35	etc	etc	X
iajs-2794	40	36	.	.	X
iajs-2794	41	1	this	this	DET
iajs-2794	41	2	file	file	NOUN
iajs-2794	41	3	is	be	AUX
iajs-2794	41	4	a	a	DET
iajs-2794	41	5	gateway	gateway	NOUN
iajs-2794	41	6	to	to	ADP
iajs-2794	41	7	the	the	DET
iajs-2794	41	8	following	follow	VERB
iajs-2794	41	9	program	program	NOUN
iajs-2794	41	10	,	,	PUNCT
iajs-2794	41	11	winmopac7.21	winmopac7.21	PROPN
iajs-2794	41	12	.	.	PROPN
iajs-2794	41	13	2.2	2.2	NUM
iajs-2794	41	14	.	.	PUNCT
iajs-2794	42	1	winmopac	winmopac	PROPN
iajs-2794	42	2	7.21	7.21	NUM
iajs-2794	42	3	such	such	ADJ
iajs-2794	42	4	other	other	ADJ
iajs-2794	42	5	molecular	molecular	ADJ
iajs-2794	42	6	modeling	modeling	NOUN
iajs-2794	42	7	software	software	NOUN
iajs-2794	42	8	,	,	PUNCT
iajs-2794	42	9	the	the	DET
iajs-2794	42	10	applications	application	NOUN
iajs-2794	42	11	of	of	ADP
iajs-2794	42	12	this	this	DET
iajs-2794	42	13	software	software	NOUN
iajs-2794	42	14	have	have	AUX
iajs-2794	42	15	grown	grow	VERB
iajs-2794	42	16	in	in	ADP
iajs-2794	42	17	recent	recent	ADJ
iajs-2794	42	18	years	year	NOUN
iajs-2794	42	19	,	,	PUNCT
iajs-2794	42	20	it	it	PRON
iajs-2794	42	21	has	have	AUX
iajs-2794	42	22	become	become	VERB
iajs-2794	42	23	a	a	DET
iajs-2794	42	24	large	large	ADJ
iajs-2794	42	25	presence	presence	NOUN
iajs-2794	42	26	in	in	ADP
iajs-2794	42	27	many	many	ADJ
iajs-2794	42	28	research	research	NOUN
iajs-2794	42	29	and	and	CCONJ
iajs-2794	42	30	studies	study	NOUN
iajs-2794	42	31	and	and	CCONJ
iajs-2794	42	32	in	in	ADP
iajs-2794	42	33	various	various	ADJ
iajs-2794	42	34	scientific	scientific	ADJ
iajs-2794	42	35	fields	field	NOUN
iajs-2794	42	36	.	.	PUNCT
iajs-2794	43	1	substances	substance	NOUN
iajs-2794	43	2	due	due	ADP
iajs-2794	43	3	to	to	ADP
iajs-2794	43	4	their	their	PRON
iajs-2794	43	5	sensitivity	sensitivity	NOUN
iajs-2794	43	6	,	,	PUNCT
iajs-2794	43	7	danger	danger	NOUN
iajs-2794	43	8	,	,	PUNCT
iajs-2794	43	9	and	and	CCONJ
iajs-2794	43	10	speed	speed	NOUN
iajs-2794	43	11	of	of	ADP
iajs-2794	43	12	reaction	reaction	NOUN
iajs-2794	43	13	.	.	PUNCT
iajs-2794	44	1	these	these	DET
iajs-2794	44	2	programs	program	NOUN
iajs-2794	44	3	have	have	AUX
iajs-2794	44	4	also	also	ADV
iajs-2794	44	5	provided	provide	VERB
iajs-2794	44	6	many	many	ADJ
iajs-2794	44	7	efforts	effort	NOUN
iajs-2794	44	8	in	in	ADP
iajs-2794	44	9	the	the	DET
iajs-2794	44	10	field	field	NOUN
iajs-2794	44	11	of	of	ADP
iajs-2794	44	12	scientific	scientific	ADJ
iajs-2794	44	13	research	research	NOUN
iajs-2794	44	14	,	,	PUNCT
iajs-2794	44	15	including	include	VERB
iajs-2794	44	16	determining	determine	VERB
iajs-2794	44	17	the	the	DET
iajs-2794	44	18	curves	curve	NOUN
iajs-2794	44	19	of	of	ADP
iajs-2794	44	20	the	the	DET
iajs-2794	44	21	band	band	NOUN
iajs-2794	44	22	surfaces	surface	NOUN
iajs-2794	44	23	[	[	X
iajs-2794	44	24	5	5	NUM
iajs-2794	44	25	]	]	PUNCT
iajs-2794	44	26	,	,	PUNCT
iajs-2794	44	27	determining	determine	VERB
iajs-2794	44	28	the	the	DET
iajs-2794	44	29	geometry	geometry	NOUN
iajs-2794	44	30	of	of	ADP
iajs-2794	44	31	polymers	polymer	NOUN
iajs-2794	44	32	,	,	PUNCT
iajs-2794	44	33	and	and	CCONJ
iajs-2794	44	34	the	the	DET
iajs-2794	44	35	relative	relative	ADJ
iajs-2794	44	36	energies	energy	NOUN
iajs-2794	44	37	of	of	ADP
iajs-2794	44	38	other	other	ADJ
iajs-2794	44	39	complex	complex	ADJ
iajs-2794	44	40	molecules	molecule	NOUN
iajs-2794	44	41	[	[	X
iajs-2794	44	42	6	6	NUM
iajs-2794	44	43	]	]	PUNCT
iajs-2794	44	44	,	,	PUNCT
iajs-2794	44	45	and	and	CCONJ
iajs-2794	44	46	others	other	NOUN
iajs-2794	44	47	.	.	PUNCT
iajs-2794	45	1	we	we	PRON
iajs-2794	45	2	have	have	AUX
iajs-2794	45	3	also	also	ADV
iajs-2794	45	4	calculated	calculate	VERB
iajs-2794	45	5	,	,	PUNCT
iajs-2794	45	6	through	through	ADP
iajs-2794	45	7	this	this	DET
iajs-2794	45	8	program	program	NOUN
iajs-2794	45	9	,	,	PUNCT
iajs-2794	45	10	some	some	DET
iajs-2794	45	11	properties	property	NOUN
iajs-2794	45	12	and	and	CCONJ
iajs-2794	45	13	thermal	thermal	ADJ
iajs-2794	45	14	functions	function	NOUN
iajs-2794	45	15	of	of	ADP
iajs-2794	45	16	the	the	DET
iajs-2794	45	17	molecules	molecule	NOUN
iajs-2794	45	18	,	,	PUNCT
iajs-2794	45	19	such	such	ADJ
iajs-2794	45	20	as	as	ADP
iajs-2794	45	21	heat	heat	NOUN
iajs-2794	45	22	of	of	ADP
iajs-2794	45	23	formation	formation	NOUN
iajs-2794	45	24	,	,	PUNCT
iajs-2794	45	25	heat	heat	NOUN
iajs-2794	45	26	capacity	capacity	NOUN
iajs-2794	45	27	,	,	PUNCT
iajs-2794	45	28	enthalpy	enthalpy	NOUN
iajs-2794	45	29	,	,	PUNCT
iajs-2794	45	30	and	and	CCONJ
iajs-2794	45	31	entropy	entropy	PROPN
iajs-2794	45	32	,	,	PUNCT
iajs-2794	45	33	in	in	ADP
iajs-2794	45	34	addition	addition	NOUN
iajs-2794	45	35	to	to	ADP
iajs-2794	45	36	gibb	gibb	PROPN
iajs-2794	45	37	's	's	PART
iajs-2794	45	38	free	free	ADJ
iajs-2794	45	39	energy	energy	NOUN
iajs-2794	45	40	,	,	PUNCT
iajs-2794	45	41	with	with	ADP
iajs-2794	45	42	a	a	DET
iajs-2794	45	43	graphical	graphical	ADJ
iajs-2794	45	44	relationship	relationship	NOUN
iajs-2794	45	45	for	for	ADP
iajs-2794	45	46	each	each	DET
iajs-2794	45	47	state	state	NOUN
iajs-2794	45	48	.	.	PUNCT
iajs-2794	46	1	of	of	ADP
iajs-2794	46	2	thermal	thermal	ADJ
iajs-2794	46	3	states	state	NOUN
iajs-2794	46	4	.	.	PUNCT
iajs-2794	47	1	winmopac7.21	winmopac7.21	PROPN
iajs-2794	47	2	reads	read	VERB
iajs-2794	47	3	the	the	DET
iajs-2794	47	4	values	value	NOUN
iajs-2794	47	5	generated	generate	VERB
iajs-2794	47	6	from	from	ADP
iajs-2794	47	7	the	the	DET
iajs-2794	47	8	pcmodel	pcmodel	NOUN
iajs-2794	47	9	program	program	NOUN
iajs-2794	47	10	and	and	CCONJ
iajs-2794	47	11	thus	thus	ADV
iajs-2794	47	12	calculates	calculate	VERB
iajs-2794	47	13	many	many	ADJ
iajs-2794	47	14	quantities	quantity	NOUN
iajs-2794	47	15	and	and	CCONJ
iajs-2794	47	16	molecular	molecular	ADJ
iajs-2794	47	17	properties	property	NOUN
iajs-2794	47	18	such	such	ADJ
iajs-2794	47	19	as	as	ADP
iajs-2794	47	20	vibrational	vibrational	ADJ
iajs-2794	47	21	spectra	spectra	NOUN
iajs-2794	47	22	,	,	PUNCT
iajs-2794	47	23	thermodynamic	thermodynamic	ADJ
iajs-2794	47	24	quantities	quantity	NOUN
iajs-2794	47	25	,	,	PUNCT
iajs-2794	47	26	force	force	NOUN
iajs-2794	47	27	constants	constant	NOUN
iajs-2794	47	28	....	....	PUNCT
iajs-2794	47	29	and	and	CCONJ
iajs-2794	47	30	others	other	NOUN
iajs-2794	47	31	.	.	PUNCT
iajs-2794	48	1	2.3	2.3	NUM
iajs-2794	48	2	.	.	PUNCT
iajs-2794	48	3	hyper	hyper	PROPN
iajs-2794	48	4	chem	chem	NOUN
iajs-2794	48	5	program	program	NOUN
iajs-2794	48	6	this	this	DET
iajs-2794	48	7	program	program	NOUN
iajs-2794	48	8	is	be	AUX
iajs-2794	48	9	considered	consider	VERB
iajs-2794	48	10	a	a	DET
iajs-2794	48	11	supplementary	supplementary	ADJ
iajs-2794	48	12	program	program	NOUN
iajs-2794	48	13	to	to	PART
iajs-2794	48	14	calculate	calculate	VERB
iajs-2794	48	15	the	the	DET
iajs-2794	48	16	remaining	remain	VERB
iajs-2794	48	17	features	feature	NOUN
iajs-2794	48	18	.	.	PUNCT
iajs-2794	49	1	after	after	ADP
iajs-2794	49	2	drawing	draw	VERB
iajs-2794	49	3	the	the	DET
iajs-2794	49	4	molecule	molecule	NOUN
iajs-2794	49	5	and	and	CCONJ
iajs-2794	49	6	identifying	identify	VERB
iajs-2794	49	7	the	the	DET
iajs-2794	49	8	atoms	atom	NOUN
iajs-2794	49	9	with	with	ADP
iajs-2794	49	10	specific	specific	ADJ
iajs-2794	49	11	dimensions	dimension	NOUN
iajs-2794	49	12	,	,	PUNCT
iajs-2794	49	13	the	the	DET
iajs-2794	49	14	preference	preference	NOUN
iajs-2794	49	15	for	for	ADP
iajs-2794	49	16	molecular	molecular	ADJ
iajs-2794	49	17	engineering	engineering	NOUN
iajs-2794	49	18	is	be	AUX
iajs-2794	49	19	performed	perform	VERB
iajs-2794	49	20	to	to	PART
iajs-2794	49	21	obtain	obtain	VERB
iajs-2794	49	22	the	the	DET
iajs-2794	49	23	stable	stable	ADJ
iajs-2794	49	24	shape	shape	NOUN
iajs-2794	49	25	with	with	ADP
iajs-2794	49	26	the	the	DET
iajs-2794	49	27	lowest	low	ADJ
iajs-2794	49	28	voltage	voltage	NOUN
iajs-2794	49	29	energy	energy	NOUN
iajs-2794	49	30	by	by	ADP
iajs-2794	49	31	choosing	choose	VERB
iajs-2794	49	32	one	one	NUM
iajs-2794	49	33	of	of	ADP
iajs-2794	49	34	the	the	DET
iajs-2794	49	35	quasi	quasi	ADJ
iajs-2794	49	36	-	-	ADJ
iajs-2794	49	37	experimental	experimental	ADJ
iajs-2794	49	38	methods	method	NOUN
iajs-2794	49	39	,	,	PUNCT
iajs-2794	49	40	as	as	SCONJ
iajs-2794	49	41	this	this	DET
iajs-2794	49	42	program	program	NOUN
iajs-2794	49	43	was	be	AUX
iajs-2794	49	44	based	base	VERB
iajs-2794	49	45	on	on	ADP
iajs-2794	49	46	the	the	DET
iajs-2794	49	47	mndo	mndo	NOUN
iajs-2794	49	48	-	-	PUNCT
iajs-2794	49	49	pm3	pm3	PROPN
iajs-2794	49	50	method	method	NOUN
iajs-2794	49	51	then	then	ADV
iajs-2794	49	52	,	,	PUNCT
iajs-2794	49	53	the	the	DET
iajs-2794	49	54	properties	property	NOUN
iajs-2794	49	55	are	be	AUX
iajs-2794	49	56	calculated	calculate	VERB
iajs-2794	49	57	[	[	X
iajs-2794	49	58	5	5	NUM
iajs-2794	49	59	]	]	PUNCT
iajs-2794	49	60	.	.	PUNCT
iajs-2794	50	1	3	3	X
iajs-2794	50	2	.	.	NOUN
iajs-2794	50	3	results	result	NOUN
iajs-2794	50	4	and	and	CCONJ
iajs-2794	50	5	discussion	discussion	NOUN
iajs-2794	50	6	to	to	PART
iajs-2794	50	7	clarify	clarify	VERB
iajs-2794	50	8	the	the	DET
iajs-2794	50	9	molecular	molecular	ADJ
iajs-2794	50	10	structure	structure	NOUN
iajs-2794	50	11	,	,	PUNCT
iajs-2794	50	12	the	the	DET
iajs-2794	50	13	calculation	calculation	NOUN
iajs-2794	50	14	of	of	ADP
iajs-2794	50	15	the	the	DET
iajs-2794	50	16	internal	internal	ADJ
iajs-2794	50	17	coordinates	coordinate	NOUN
iajs-2794	50	18	(	(	PUNCT
iajs-2794	50	19	r	r	NOUN
iajs-2794	50	20	,	,	PUNCT
iajs-2794	50	21	θ	θ	PROPN
iajs-2794	50	22	,	,	PUNCT
iajs-2794	50	23	φ	φ	NUM
iajs-2794	50	24	)	)	PUNCT
iajs-2794	50	25	is	be	AUX
iajs-2794	50	26	adopted	adopt	VERB
iajs-2794	50	27	through	through	ADP
iajs-2794	50	28	a	a	DET
iajs-2794	50	29	pc	pc	NOUN
iajs-2794	50	30	-	-	PUNCT
iajs-2794	50	31	model	model	NOUN
iajs-2794	50	32	program	program	NOUN
iajs-2794	50	33	,	,	PUNCT
iajs-2794	50	34	the	the	DET
iajs-2794	50	35	angle	angle	NOUN
iajs-2794	50	36	between	between	ADP
iajs-2794	50	37	the	the	DET
iajs-2794	50	38	joints	joint	NOUN
iajs-2794	50	39	and	and	CCONJ
iajs-2794	50	40	its	its	PRON
iajs-2794	50	41	amount	amount	NOUN
iajs-2794	50	42	(	(	PUNCT
iajs-2794	50	43	113o	113o	NOUN
iajs-2794	50	44	)	)	PUNCT
iajs-2794	50	45	was	be	AUX
iajs-2794	50	46	drawn	draw	VERB
iajs-2794	50	47	,	,	PUNCT
iajs-2794	50	48	and	and	CCONJ
iajs-2794	50	49	figure	figure	NOUN
iajs-2794	50	50	(	(	PUNCT
iajs-2794	50	51	1	1	X
iajs-2794	50	52	)	)	PUNCT
iajs-2794	50	53	shows	show	VERB
iajs-2794	50	54	the	the	DET
iajs-2794	50	55	schematic	schematic	ADJ
iajs-2794	50	56	figure	figure	NOUN
iajs-2794	50	57	for	for	ADP
iajs-2794	50	58	(	(	PUNCT
iajs-2794	50	59	s2f2	s2f2	NOUN
iajs-2794	50	60	)	)	PUNCT
iajs-2794	50	61	molecule	molecule	NOUN
iajs-2794	50	62	and	and	CCONJ
iajs-2794	50	63	the	the	DET
iajs-2794	50	64	angle	angle	NOUN
iajs-2794	50	65	between	between	ADP
iajs-2794	50	66	the	the	DET
iajs-2794	50	67	bonds	bond	NOUN
iajs-2794	50	68	,	,	PUNCT
iajs-2794	50	69	indicating	indicate	VERB
iajs-2794	50	70	the	the	DET
iajs-2794	50	71	internal	internal	ADJ
iajs-2794	50	72	axes	axis	NOUN
iajs-2794	50	73	of	of	ADP
iajs-2794	50	74	the	the	DET
iajs-2794	50	75	molecule	molecule	NOUN
iajs-2794	50	76	.	.	PUNCT
iajs-2794	51	1	figure	figure	NOUN
iajs-2794	51	2	1	1	NUM
iajs-2794	51	3	.	.	PUNCT
iajs-2794	51	4	represents	represent	VERB
iajs-2794	51	5	the	the	DET
iajs-2794	51	6	molecular	molecular	ADJ
iajs-2794	51	7	structure	structure	NOUN
iajs-2794	51	8	of	of	ADP
iajs-2794	51	9	(	(	PUNCT
iajs-2794	51	10	s2f2	s2f2	NOUN
iajs-2794	51	11	)	)	PUNCT
iajs-2794	51	12	molecule	molecule	NOUN
iajs-2794	51	13	with	with	ADP
iajs-2794	51	14	an	an	DET
iajs-2794	51	15	indication	indication	NOUN
iajs-2794	51	16	of	of	ADP
iajs-2794	51	17	the	the	DET
iajs-2794	51	18	internal	internal	ADJ
iajs-2794	51	19	axes	axis	NOUN
iajs-2794	51	20	and	and	CCONJ
iajs-2794	51	21	the	the	DET
iajs-2794	51	22	angle	angle	NOUN
iajs-2794	51	23	between	between	ADP
iajs-2794	51	24	the	the	DET
iajs-2794	51	25	bonds	bond	NOUN
iajs-2794	51	26	as	as	SCONJ
iajs-2794	51	27	the	the	DET
iajs-2794	51	28	number	number	NOUN
iajs-2794	51	29	of	of	ADP
iajs-2794	51	30	atoms	atom	NOUN
iajs-2794	51	31	that	that	PRON
iajs-2794	51	32	constitute	constitute	VERB
iajs-2794	51	33	the	the	DET
iajs-2794	51	34	molecule	molecule	NOUN
iajs-2794	51	35	is	be	AUX
iajs-2794	51	36	(	(	PUNCT
iajs-2794	51	37	n	n	NOUN
iajs-2794	51	38	=	=	SYM
iajs-2794	51	39	4	4	NUM
iajs-2794	51	40	)	)	PUNCT
iajs-2794	51	41	,	,	PUNCT
iajs-2794	51	42	so	so	CCONJ
iajs-2794	51	43	the	the	DET
iajs-2794	51	44	number	number	NOUN
iajs-2794	51	45	of	of	ADP
iajs-2794	51	46	degrees	degree	NOUN
iajs-2794	51	47	of	of	ADP
iajs-2794	51	48	freedom	freedom	NOUN
iajs-2794	51	49	is	be	AUX
iajs-2794	51	50	(	(	PUNCT
iajs-2794	51	51	3n	3n	NUM
iajs-2794	51	52	=	=	SYM
iajs-2794	51	53	12	12	NUM
iajs-2794	51	54	)	)	PUNCT
iajs-2794	51	55	degrees	degree	NOUN
iajs-2794	51	56	,	,	PUNCT
iajs-2794	51	57	the	the	DET
iajs-2794	51	58	number	number	NOUN
iajs-2794	51	59	of	of	ADP
iajs-2794	51	60	vibrational	vibrational	ADJ
iajs-2794	51	61	patterns	pattern	NOUN
iajs-2794	51	62	according	accord	VERB
iajs-2794	51	63	to	to	ADP
iajs-2794	51	64	the	the	DET
iajs-2794	51	65	rule	rule	NOUN
iajs-2794	51	66	(	(	PUNCT
iajs-2794	51	67	3n-6	3n-6	NUM
iajs-2794	51	68	)	)	PUNCT
iajs-2794	51	69	for	for	ADP
iajs-2794	51	70	being	be	AUX
iajs-2794	51	71	a	a	DET
iajs-2794	51	72	non	non	ADJ
iajs-2794	51	73	-	-	ADJ
iajs-2794	51	74	linear	linear	ADJ
iajs-2794	51	75	molecule	molecule	NOUN
iajs-2794	51	76	is	be	AUX
iajs-2794	51	77	(	(	PUNCT
iajs-2794	51	78	6	6	NUM
iajs-2794	51	79	)	)	PUNCT
iajs-2794	51	80	degrees	degree	NOUN
iajs-2794	51	81	;	;	PUNCT
iajs-2794	51	82	there	there	PRON
iajs-2794	51	83	are	be	VERB
iajs-2794	51	84	(	(	PUNCT
iajs-2794	51	85	3	3	X
iajs-2794	51	86	)	)	PUNCT
iajs-2794	51	87	degrees	degree	NOUN
iajs-2794	51	88	for	for	ADP
iajs-2794	51	89	rotational	rotational	ADJ
iajs-2794	51	90	motion	motion	NOUN
iajs-2794	51	91	and	and	CCONJ
iajs-2794	51	92	(	(	PUNCT
iajs-2794	51	93	3	3	X
iajs-2794	51	94	)	)	PUNCT
iajs-2794	51	95	degrees	degree	NOUN
iajs-2794	51	96	for	for	ADP
iajs-2794	51	97	translational	translational	ADJ
iajs-2794	51	98	motion	motion	NOUN
iajs-2794	51	99	.	.	PUNCT
iajs-2794	52	1	the	the	DET
iajs-2794	52	2	structural	structural	ADJ
iajs-2794	52	3	shape	shape	NOUN
iajs-2794	52	4	of	of	ADP
iajs-2794	52	5	the	the	DET
iajs-2794	52	6	molecule	molecule	NOUN
iajs-2794	52	7	has	have	AUX
iajs-2794	52	8	been	be	AUX
iajs-2794	52	9	drawn	draw	VERB
iajs-2794	52	10	through	through	ADP
iajs-2794	52	11	the	the	DET
iajs-2794	52	12	ibn	ibn	PROPN
iajs-2794	52	13	al	al	PROPN
iajs-2794	52	14	-	-	PUNCT
iajs-2794	52	15	haitham	haitham	PROPN
iajs-2794	52	16	jour	jour	X
iajs-2794	52	17	.	.	PROPN
iajs-2794	52	18	for	for	ADP
iajs-2794	52	19	pure	pure	ADJ
iajs-2794	52	20	&	&	CCONJ
iajs-2794	52	21	appl	appl	PROPN
iajs-2794	52	22	.	.	PUNCT
iajs-2794	53	1	sci	sci	PROPN
iajs-2794	53	2	.	.	PROPN
iajs-2794	54	1	53	53	NUM
iajs-2794	54	2	(	(	PUNCT
iajs-2794	54	3	1)2022	1)2022	NUM
iajs-2794	54	4	19	19	NUM
iajs-2794	54	5	hyper	hyper	ADJ
iajs-2794	54	6	chem	chem	NOUN
iajs-2794	54	7	program	program	NOUN
iajs-2794	54	8	,	,	PUNCT
iajs-2794	54	9	which	which	PRON
iajs-2794	54	10	is	be	AUX
iajs-2794	54	11	the	the	DET
iajs-2794	54	12	geometric	geometric	ADJ
iajs-2794	54	13	shape	shape	NOUN
iajs-2794	54	14	at	at	ADP
iajs-2794	54	15	the	the	DET
iajs-2794	54	16	equilibrium	equilibrium	NOUN
iajs-2794	54	17	state	state	NOUN
iajs-2794	54	18	of	of	ADP
iajs-2794	54	19	the	the	DET
iajs-2794	54	20	molecule	molecule	NOUN
iajs-2794	54	21	;	;	PUNCT
iajs-2794	54	22	that	that	PRON
iajs-2794	54	23	is	is	ADV
iajs-2794	54	24	,	,	PUNCT
iajs-2794	54	25	the	the	DET
iajs-2794	54	26	lowest	low	ADJ
iajs-2794	54	27	level	level	NOUN
iajs-2794	54	28	of	of	ADP
iajs-2794	54	29	energy	energy	NOUN
iajs-2794	54	30	is	be	AUX
iajs-2794	54	31	standard	standard	ADJ
iajs-2794	54	32	in	in	ADP
iajs-2794	54	33	stable	stable	ADJ
iajs-2794	54	34	shape	shape	NOUN
iajs-2794	54	35	.	.	PUNCT
iajs-2794	55	1	after	after	ADP
iajs-2794	55	2	drawing	draw	VERB
iajs-2794	55	3	the	the	DET
iajs-2794	55	4	molecule	molecule	NOUN
iajs-2794	55	5	using	use	VERB
iajs-2794	55	6	the	the	DET
iajs-2794	55	7	internal	internal	ADJ
iajs-2794	55	8	coordinators	coordinator	NOUN
iajs-2794	55	9	of	of	ADP
iajs-2794	55	10	the	the	DET
iajs-2794	55	11	molecule	molecule	NOUN
iajs-2794	55	12	(	(	PUNCT
iajs-2794	55	13	r	r	NOUN
iajs-2794	55	14	,	,	PUNCT
iajs-2794	55	15	θ	θ	PROPN
iajs-2794	55	16	,	,	PUNCT
iajs-2794	55	17	φ	φ	NOUN
iajs-2794	55	18	)	)	PUNCT
iajs-2794	55	19	,	,	PUNCT
iajs-2794	55	20	(	(	PUNCT
iajs-2794	55	21	where	where	SCONJ
iajs-2794	55	22	(	(	PUNCT
iajs-2794	55	23	r	r	NOUN
iajs-2794	55	24	)	)	PUNCT
iajs-2794	55	25	represents	represent	VERB
iajs-2794	55	26	the	the	DET
iajs-2794	55	27	length	length	NOUN
iajs-2794	55	28	of	of	ADP
iajs-2794	55	29	the	the	DET
iajs-2794	55	30	bond	bond	NOUN
iajs-2794	55	31	,	,	PUNCT
iajs-2794	55	32	and	and	CCONJ
iajs-2794	55	33	(	(	PUNCT
iajs-2794	55	34	θ	θ	NOUN
iajs-2794	55	35	)	)	PUNCT
iajs-2794	55	36	is	be	AUX
iajs-2794	55	37	the	the	DET
iajs-2794	55	38	angle	angle	NOUN
iajs-2794	55	39	between	between	ADP
iajs-2794	55	40	three	three	NUM
iajs-2794	55	41	atoms	atom	NOUN
iajs-2794	55	42	,	,	PUNCT
iajs-2794	55	43	which	which	PRON
iajs-2794	55	44	is	be	AUX
iajs-2794	55	45	measured	measure	VERB
iajs-2794	55	46	(	(	PUNCT
iajs-2794	55	47	in	in	ADP
iajs-2794	55	48	degrees	degree	NOUN
iajs-2794	55	49	)	)	PUNCT
iajs-2794	55	50	,	,	PUNCT
iajs-2794	55	51	while	while	SCONJ
iajs-2794	55	52	(	(	PUNCT
iajs-2794	55	53	)	)	PUNCT
iajs-2794	55	54	φ	φ	PROPN
iajs-2794	55	55	is	be	AUX
iajs-2794	55	56	the	the	DET
iajs-2794	55	57	angle	angle	NOUN
iajs-2794	55	58	of	of	ADP
iajs-2794	55	59	surfaces	surface	NOUN
iajs-2794	55	60	(	(	PUNCT
iajs-2794	55	61	dihedral	dihedral	ADJ
iajs-2794	55	62	angle	angle	NOUN
iajs-2794	55	63	)	)	PUNCT
iajs-2794	55	64	,	,	PUNCT
iajs-2794	55	65	which	which	PRON
iajs-2794	55	66	is	be	AUX
iajs-2794	55	67	also	also	ADV
iajs-2794	55	68	measured	measure	VERB
iajs-2794	55	69	by	by	ADP
iajs-2794	55	70	degree	degree	NOUN
iajs-2794	55	71	,	,	PUNCT
iajs-2794	55	72	and	and	CCONJ
iajs-2794	55	73	obtaining	obtain	VERB
iajs-2794	55	74	the	the	DET
iajs-2794	55	75	preference	preference	NOUN
iajs-2794	55	76	for	for	ADP
iajs-2794	55	77	the	the	DET
iajs-2794	55	78	best	good	ADJ
iajs-2794	55	79	geometrical	geometrical	ADJ
iajs-2794	55	80	position	position	NOUN
iajs-2794	55	81	of	of	ADP
iajs-2794	55	82	the	the	DET
iajs-2794	55	83	molecule	molecule	NOUN
iajs-2794	55	84	(	(	PUNCT
iajs-2794	55	85	optimization	optimization	NOUN
iajs-2794	55	86	)	)	PUNCT
iajs-2794	55	87	by	by	ADP
iajs-2794	55	88	using	use	VERB
iajs-2794	55	89	a	a	DET
iajs-2794	55	90	program	program	NOUN
iajs-2794	55	91	of	of	ADP
iajs-2794	55	92	(	(	PUNCT
iajs-2794	55	93	pc	pc	NOUN
iajs-2794	55	94	-	-	PUNCT
iajs-2794	55	95	model	model	NOUN
iajs-2794	55	96	)	)	PUNCT
iajs-2794	55	97	.	.	PUNCT
iajs-2794	56	1	we	we	PRON
iajs-2794	56	2	get	get	VERB
iajs-2794	56	3	the	the	DET
iajs-2794	56	4	elementary	elementary	ADJ
iajs-2794	56	5	matrix	matrix	NOUN
iajs-2794	56	6	of	of	ADP
iajs-2794	56	7	the	the	DET
iajs-2794	56	8	molecule	molecule	NOUN
iajs-2794	56	9	,	,	PUNCT
iajs-2794	56	10	as	as	ADP
iajs-2794	56	11	in	in	ADP
iajs-2794	56	12	table	table	NOUN
iajs-2794	56	13	(	(	PUNCT
iajs-2794	56	14	1	1	NUM
iajs-2794	56	15	)	)	PUNCT
iajs-2794	56	16	,	,	PUNCT
iajs-2794	56	17	which	which	PRON
iajs-2794	56	18	contains	contain	VERB
iajs-2794	56	19	the	the	DET
iajs-2794	56	20	atoms	atom	NOUN
iajs-2794	56	21	that	that	PRON
iajs-2794	56	22	constitute	constitute	VERB
iajs-2794	56	23	the	the	DET
iajs-2794	56	24	molecule	molecule	NOUN
iajs-2794	56	25	,	,	PUNCT
iajs-2794	56	26	the	the	DET
iajs-2794	56	27	distance	distance	NOUN
iajs-2794	56	28	between	between	ADP
iajs-2794	56	29	these	these	DET
iajs-2794	56	30	atoms	atom	NOUN
iajs-2794	56	31	,	,	PUNCT
iajs-2794	56	32	the	the	DET
iajs-2794	56	33	best	good	ADJ
iajs-2794	56	34	position	position	NOUN
iajs-2794	56	35	of	of	ADP
iajs-2794	56	36	these	these	DET
iajs-2794	56	37	atoms	atom	NOUN
iajs-2794	56	38	(	(	PUNCT
iajs-2794	56	39	opt	opt	PROPN
iajs-2794	56	40	.	.	PUNCT
iajs-2794	56	41	)	)	PUNCT
iajs-2794	56	42	,	,	PUNCT
iajs-2794	56	43	and	and	CCONJ
iajs-2794	56	44	the	the	DET
iajs-2794	56	45	values	value	NOUN
iajs-2794	56	46	of	of	ADP
iajs-2794	56	47	the	the	DET
iajs-2794	56	48	angles	angle	NOUN
iajs-2794	56	49	between	between	ADP
iajs-2794	56	50	the	the	DET
iajs-2794	56	51	bonds	bond	NOUN
iajs-2794	56	52	and	and	CCONJ
iajs-2794	56	53	the	the	DET
iajs-2794	56	54	angles	angle	NOUN
iajs-2794	56	55	of	of	ADP
iajs-2794	56	56	the	the	DET
iajs-2794	56	57	surfaces	surface	NOUN
iajs-2794	56	58	[	[	X
iajs-2794	56	59	6	6	NUM
iajs-2794	56	60	]	]	PUNCT
iajs-2794	56	61	.	.	PUNCT
iajs-2794	57	1	table	table	NOUN
iajs-2794	57	2	1	1	NUM
iajs-2794	57	3	.	.	PUNCT
iajs-2794	57	4	initial	initial	ADJ
iajs-2794	57	5	matrix	matrix	NOUN
iajs-2794	57	6	of	of	ADP
iajs-2794	57	7	(	(	PUNCT
iajs-2794	57	8	s2f2	s2f2	NOUN
iajs-2794	57	9	)	)	PUNCT
iajs-2794	57	10	molecule	molecule	NOUN
iajs-2794	57	11	atom	atom	NOUN
iajs-2794	57	12	distance	distance	NOUN
iajs-2794	57	13	(	(	PUNCT
iajs-2794	57	14	r	r	NOUN
iajs-2794	57	15	)	)	PUNCT
iajs-2794	57	16	(	(	PUNCT
iajs-2794	57	17	å	å	NOUN
iajs-2794	57	18	)	)	PUNCT
iajs-2794	57	19	opt	opt	NOUN
iajs-2794	57	20	.	.	PUNCT
iajs-2794	58	1	angle	angle	NOUN
iajs-2794	58	2	(	(	PUNCT
iajs-2794	58	3	θo	θo	NOUN
iajs-2794	58	4	)	)	PUNCT
iajs-2794	58	5	opt	opt	NOUN
iajs-2794	58	6	.	.	PUNCT
iajs-2794	59	1	dihedral	dihedral	PROPN
iajs-2794	59	2	(	(	PUNCT
iajs-2794	59	3	φo	φo	NOUN
iajs-2794	59	4	)	)	PUNCT
iajs-2794	59	5	opt	opt	NOUN
iajs-2794	59	6	.	.	PUNCT
iajs-2794	60	1	a	a	DET
iajs-2794	60	2	b	b	NOUN
iajs-2794	60	3	c	c	NOUN
iajs-2794	60	4	f	f	PROPN
iajs-2794	60	5	0.00000	0.00000	NUM
iajs-2794	60	6	0	0	NUM
iajs-2794	60	7	0.000000	0.000000	NUM
iajs-2794	60	8	0	0	NUM
iajs-2794	60	9	0.000000	0.000000	NUM
iajs-2794	60	10	0	0	NUM
iajs-2794	60	11	0	0	NUM
iajs-2794	60	12	0	0	NUM
iajs-2794	60	13	0	0	NUM
iajs-2794	60	14	s	s	PART
iajs-2794	60	15	1.462062	1.462062	NUM
iajs-2794	60	16	1	1	NUM
iajs-2794	60	17	0.000000	0.000000	NUM
iajs-2794	60	18	0	0	NUM
iajs-2794	61	1	0.000000	0.000000	NUM
iajs-2794	61	2	0	0	NUM
iajs-2794	62	1	1	1	NUM
iajs-2794	62	2	0	0	NUM
iajs-2794	62	3	0	0	NUM
iajs-2794	62	4	s	s	NOUN
iajs-2794	62	5	1.625056	1.625056	NUM
iajs-2794	62	6	1	1	NUM
iajs-2794	62	7	113.058400	113.058400	NUM
iajs-2794	62	8	1	1	NUM
iajs-2794	62	9	0.000000	0.000000	NUM
iajs-2794	62	10	0	0	NUM
iajs-2794	62	11	2	2	NUM
iajs-2794	62	12	1	1	NUM
iajs-2794	62	13	0	0	NUM
iajs-2794	62	14	f	f	PROPN
iajs-2794	62	15	1.502882	1.502882	NUM
iajs-2794	62	16	1	1	NUM
iajs-2794	62	17	114.009300	114.009300	NUM
iajs-2794	62	18	1	1	NUM
iajs-2794	62	19	180.000000	180.000000	NUM
iajs-2794	62	20	1	1	NUM
iajs-2794	62	21	3	3	NUM
iajs-2794	62	22	2	2	NUM
iajs-2794	62	23	1	1	NUM
iajs-2794	62	24	after	after	ADP
iajs-2794	62	25	obtaining	obtain	VERB
iajs-2794	62	26	the	the	DET
iajs-2794	62	27	initial	initial	ADJ
iajs-2794	62	28	matrix	matrix	NOUN
iajs-2794	62	29	and	and	CCONJ
iajs-2794	62	30	inserting	insert	VERB
iajs-2794	62	31	it	it	PRON
iajs-2794	62	32	into	into	ADP
iajs-2794	62	33	the	the	DET
iajs-2794	62	34	winmopac7.21	winmopac7.21	PROPN
iajs-2794	62	35	program	program	NOUN
iajs-2794	62	36	,	,	PUNCT
iajs-2794	62	37	the	the	DET
iajs-2794	62	38	final	final	ADJ
iajs-2794	62	39	matrix	matrix	NOUN
iajs-2794	62	40	shown	show	VERB
iajs-2794	62	41	in	in	ADP
iajs-2794	62	42	table	table	NOUN
iajs-2794	62	43	2	2	NUM
iajs-2794	62	44	is	be	AUX
iajs-2794	62	45	obtained	obtain	VERB
iajs-2794	62	46	,	,	PUNCT
iajs-2794	62	47	then	then	ADV
iajs-2794	62	48	the	the	DET
iajs-2794	62	49	main	main	ADJ
iajs-2794	62	50	window	window	NOUN
iajs-2794	62	51	is	be	AUX
iajs-2794	62	52	reopened	reopen	VERB
iajs-2794	62	53	again	again	ADV
iajs-2794	62	54	and	and	CCONJ
iajs-2794	62	55	the	the	DET
iajs-2794	62	56	final	final	ADJ
iajs-2794	62	57	matrix	matrix	NOUN
iajs-2794	62	58	is	be	AUX
iajs-2794	62	59	copied	copy	VERB
iajs-2794	62	60	instead	instead	ADV
iajs-2794	62	61	of	of	ADP
iajs-2794	62	62	the	the	DET
iajs-2794	62	63	primary	primary	ADJ
iajs-2794	62	64	matrix	matrix	NOUN
iajs-2794	63	1	and	and	CCONJ
iajs-2794	63	2	then	then	ADV
iajs-2794	63	3	an	an	DET
iajs-2794	63	4	execution	execution	NOUN
iajs-2794	63	5	instruction	instruction	NOUN
iajs-2794	63	6	is	be	AUX
iajs-2794	63	7	given	give	VERB
iajs-2794	63	8	to	to	ADP
iajs-2794	63	9	the	the	DET
iajs-2794	63	10	program	program	NOUN
iajs-2794	63	11	to	to	PART
iajs-2794	63	12	start	start	VERB
iajs-2794	63	13	the	the	DET
iajs-2794	63	14	calculation	calculation	NOUN
iajs-2794	63	15	.	.	PUNCT
iajs-2794	64	1	table	table	NOUN
iajs-2794	64	2	2	2	NUM
iajs-2794	64	3	.	.	PUNCT
iajs-2794	64	4	final	final	ADJ
iajs-2794	64	5	matrix	matrix	NOUN
iajs-2794	64	6	of	of	ADP
iajs-2794	64	7	(	(	PUNCT
iajs-2794	64	8	s2f2	s2f2	NOUN
iajs-2794	64	9	)	)	PUNCT
iajs-2794	64	10	molecule	molecule	NOUN
iajs-2794	64	11	atom	atom	NOUN
iajs-2794	64	12	distance	distance	NOUN
iajs-2794	64	13	r(å	r(å	PROPN
iajs-2794	64	14	)	)	PUNCT
iajs-2794	64	15	opt	opt	PROPN
iajs-2794	64	16	.	.	PUNCT
iajs-2794	65	1	angle	angle	NOUN
iajs-2794	65	2	(	(	PUNCT
iajs-2794	65	3	θo	θo	NOUN
iajs-2794	65	4	)	)	PUNCT
iajs-2794	65	5	opt	opt	NOUN
iajs-2794	65	6	.	.	PUNCT
iajs-2794	66	1	dihedral	dihedral	PROPN
iajs-2794	66	2	(	(	PUNCT
iajs-2794	66	3	φo	φo	NOUN
iajs-2794	66	4	)	)	PUNCT
iajs-2794	66	5	opt	opt	NOUN
iajs-2794	66	6	.	.	PUNCT
iajs-2794	67	1	a	a	DET
iajs-2794	67	2	b	b	NOUN
iajs-2794	67	3	c	c	NOUN
iajs-2794	67	4	charge	charge	NOUN
iajs-2794	67	5	f	f	PROPN
iajs-2794	67	6	0.000000	0.000000	NUM
iajs-2794	67	7	0	0	NUM
iajs-2794	68	1	0.000000	0.000000	NUM
iajs-2794	68	2	0	0	NUM
iajs-2794	69	1	0.000000	0.000000	NUM
iajs-2794	69	2	0	0	NUM
iajs-2794	69	3	0	0	NUM
iajs-2794	69	4	0	0	NUM
iajs-2794	69	5	0	0	NUM
iajs-2794	69	6	-0.225	-0.225	PUNCT
iajs-2794	69	7	s	s	PROPN
iajs-2794	69	8	1.5770059	1.5770059	NUM
iajs-2794	69	9	1	1	NUM
iajs-2794	69	10	0.000000	0.000000	NUM
iajs-2794	69	11	0	0	NUM
iajs-2794	69	12	0.000000	0.000000	NUM
iajs-2794	69	13	0	0	NUM
iajs-2794	69	14	1	1	NUM
iajs-2794	69	15	0	0	NUM
iajs-2794	69	16	0	0	NUM
iajs-2794	70	1	0.2295	0.2295	NUM
iajs-2794	70	2	s	s	NUM
iajs-2794	70	3	1.7497311	1.7497311	NUM
iajs-2794	70	4	1	1	NUM
iajs-2794	70	5	137.255868	137.255868	NUM
iajs-2794	70	6	1	1	NUM
iajs-2794	70	7	0.000000	0.000000	NUM
iajs-2794	70	8	0	0	NUM
iajs-2794	70	9	2	2	NUM
iajs-2794	70	10	1	1	NUM
iajs-2794	70	11	0	0	NUM
iajs-2794	70	12	0.2294	0.2294	NUM
iajs-2794	70	13	f	f	PROPN
iajs-2794	70	14	1.5769474	1.5769474	NUM
iajs-2794	70	15	1	1	NUM
iajs-2794	70	16	137.348768	137.348768	NUM
iajs-2794	70	17	1	1	NUM
iajs-2794	70	18	180.000000	180.000000	NUM
iajs-2794	70	19	1	1	NUM
iajs-2794	70	20	3	3	NUM
iajs-2794	70	21	2	2	NUM
iajs-2794	70	22	1	1	NUM
iajs-2794	70	23	-0.2295	-0.2295	NOUN
iajs-2794	70	24	3.1	3.1	NUM
iajs-2794	70	25	.	.	PUNCT
iajs-2794	71	1	calculation	calculation	NOUN
iajs-2794	71	2	of	of	ADP
iajs-2794	71	3	heat	heat	NOUN
iajs-2794	71	4	of	of	ADP
iajs-2794	71	5	formation	formation	NOUN
iajs-2794	71	6	(	(	PUNCT
iajs-2794	71	7	s2f2	s2f2	X
iajs-2794	71	8	)	)	PUNCT
iajs-2794	71	9	the	the	DET
iajs-2794	71	10	temperature	temperature	NOUN
iajs-2794	71	11	of	of	ADP
iajs-2794	71	12	the	the	DET
iajs-2794	71	13	formation	formation	NOUN
iajs-2794	71	14	of	of	ADP
iajs-2794	71	15	the	the	DET
iajs-2794	71	16	particle	particle	NOUN
iajs-2794	71	17	was	be	AUX
iajs-2794	71	18	calculated	calculate	VERB
iajs-2794	71	19	using	use	VERB
iajs-2794	71	20	the	the	DET
iajs-2794	71	21	(	(	PUNCT
iajs-2794	71	22	win	win	PROPN
iajs-2794	71	23	mopac7.21	mopac7.21	NUM
iajs-2794	71	24	)	)	PUNCT
iajs-2794	71	25	program	program	NOUN
iajs-2794	71	26	and	and	CCONJ
iajs-2794	71	27	by	by	ADP
iajs-2794	71	28	the	the	DET
iajs-2794	71	29	method	method	NOUN
iajs-2794	71	30	(	(	PUNCT
iajs-2794	71	31	mndo	mndo	NOUN
iajs-2794	71	32	/	/	SYM
iajs-2794	71	33	pm3	pm3	PROPN
iajs-2794	71	34	)	)	PUNCT
iajs-2794	71	35	,	,	PUNCT
iajs-2794	71	36	and	and	CCONJ
iajs-2794	71	37	for	for	ADP
iajs-2794	71	38	different	different	ADJ
iajs-2794	71	39	values	value	NOUN
iajs-2794	71	40	of	of	ADP
iajs-2794	71	41	temperature	temperature	NOUN
iajs-2794	71	42	ranging	range	VERB
iajs-2794	71	43	from	from	ADP
iajs-2794	71	44	(	(	PUNCT
iajs-2794	71	45	100k	100k	NOUN
iajs-2794	71	46	)	)	PUNCT
iajs-2794	71	47	to	to	ADP
iajs-2794	71	48	(	(	PUNCT
iajs-2794	71	49	1000k	1000k	NUM
iajs-2794	71	50	)	)	PUNCT
iajs-2794	71	51	as	as	ADP
iajs-2794	71	52	in	in	ADP
iajs-2794	71	53	table	table	NOUN
iajs-2794	71	54	(	(	PUNCT
iajs-2794	71	55	3	3	NUM
iajs-2794	71	56	)	)	PUNCT
iajs-2794	71	57	,	,	PUNCT
iajs-2794	71	58	a	a	DET
iajs-2794	71	59	relationship	relationship	NOUN
iajs-2794	71	60	was	be	AUX
iajs-2794	71	61	drawn	draw	VERB
iajs-2794	71	62	between	between	ADP
iajs-2794	71	63	the	the	DET
iajs-2794	71	64	two	two	NUM
iajs-2794	71	65	variables	variable	NOUN
iajs-2794	71	66	as	as	ADP
iajs-2794	71	67	in	in	ADP
iajs-2794	71	68	the	the	DET
iajs-2794	71	69	figure	figure	NOUN
iajs-2794	71	70	(	(	PUNCT
iajs-2794	71	71	2	2	NUM
iajs-2794	71	72	)	)	PUNCT
iajs-2794	71	73	the	the	DET
iajs-2794	71	74	relationship	relationship	NOUN
iajs-2794	71	75	was	be	AUX
iajs-2794	71	76	linear	linear	ADJ
iajs-2794	71	77	,	,	PUNCT
iajs-2794	71	78	indicating	indicate	VERB
iajs-2794	71	79	the	the	DET
iajs-2794	71	80	dependence	dependence	NOUN
iajs-2794	71	81	of	of	ADP
iajs-2794	71	82	the	the	DET
iajs-2794	71	83	formation	formation	NOUN
iajs-2794	71	84	energy	energy	NOUN
iajs-2794	71	85	of	of	ADP
iajs-2794	71	86	the	the	DET
iajs-2794	71	87	molecule	molecule	NOUN
iajs-2794	71	88	on	on	ADP
iajs-2794	71	89	the	the	DET
iajs-2794	71	90	temperature	temperature	NOUN
iajs-2794	71	91	.	.	PUNCT
iajs-2794	72	1	as	as	ADP
iajs-2794	72	2	the	the	DET
iajs-2794	72	3	temperature	temperature	NOUN
iajs-2794	72	4	increases	increase	NOUN
iajs-2794	72	5	,	,	PUNCT
iajs-2794	72	6	the	the	DET
iajs-2794	72	7	formation	formation	NOUN
iajs-2794	72	8	energy	energy	NOUN
iajs-2794	72	9	increases	increase	NOUN
iajs-2794	72	10	during	during	ADP
iajs-2794	72	11	the	the	DET
iajs-2794	72	12	three	three	NUM
iajs-2794	72	13	phases	phase	NOUN
iajs-2794	72	14	.	.	PUNCT
iajs-2794	73	1	also	also	ADV
iajs-2794	73	2	,	,	PUNCT
iajs-2794	73	3	the	the	DET
iajs-2794	73	4	temperature	temperature	NOUN
iajs-2794	73	5	of	of	ADP
iajs-2794	73	6	the	the	DET
iajs-2794	73	7	formation	formation	NOUN
iajs-2794	73	8	of	of	ADP
iajs-2794	73	9	the	the	DET
iajs-2794	73	10	molecule	molecule	NOUN
iajs-2794	73	11	was	be	AUX
iajs-2794	73	12	calculated	calculate	VERB
iajs-2794	73	13	at	at	ADP
iajs-2794	73	14	the	the	DET
iajs-2794	73	15	standard	standard	ADJ
iajs-2794	73	16	temperature	temperature	NOUN
iajs-2794	73	17	(	(	PUNCT
iajs-2794	73	18	298k	298k	PROPN
iajs-2794	73	19	)	)	PUNCT
iajs-2794	73	20	,	,	PUNCT
iajs-2794	73	21	which	which	PRON
iajs-2794	73	22	is	be	AUX
iajs-2794	73	23	then	then	ADV
iajs-2794	73	24	equal	equal	ADJ
iajs-2794	73	25	to	to	ADP
iajs-2794	73	26	(	(	PUNCT
iajs-2794	73	27	-61.002	-61.002	INTJ
iajs-2794	73	28	kcal	kcal	PROPN
iajs-2794	73	29	/	/	SYM
iajs-2794	73	30	mol)[6	mol)[6	NOUN
iajs-2794	73	31	]	]	PUNCT
iajs-2794	73	32	.	.	PUNCT
iajs-2794	74	1	figure	figure	NOUN
iajs-2794	74	2	2	2	NUM
iajs-2794	74	3	.	.	PUNCT
iajs-2794	75	1	the	the	DET
iajs-2794	75	2	relationship	relationship	NOUN
iajs-2794	75	3	between	between	ADP
iajs-2794	75	4	the	the	DET
iajs-2794	75	5	temperature	temperature	NOUN
iajs-2794	75	6	of	of	ADP
iajs-2794	75	7	s2f2	s2f2	NOUN
iajs-2794	75	8	formation	formation	NOUN
iajs-2794	75	9	and	and	CCONJ
iajs-2794	75	10	the	the	DET
iajs-2794	75	11	temperature	temperature	NOUN
iajs-2794	75	12	.	.	PUNCT
iajs-2794	76	1	ibn	ibn	PROPN
iajs-2794	76	2	al	al	PROPN
iajs-2794	76	3	-	-	PUNCT
iajs-2794	76	4	haitham	haitham	PROPN
iajs-2794	76	5	jour	jour	X
iajs-2794	76	6	.	.	PROPN
iajs-2794	76	7	for	for	ADP
iajs-2794	76	8	pure	pure	ADJ
iajs-2794	76	9	&	&	CCONJ
iajs-2794	76	10	appl	appl	PROPN
iajs-2794	76	11	.	.	PUNCT
iajs-2794	77	1	sci	sci	PROPN
iajs-2794	77	2	.	.	PROPN
iajs-2794	78	1	53	53	NUM
iajs-2794	78	2	(	(	PUNCT
iajs-2794	78	3	1)2022	1)2022	NOUN
iajs-2794	78	4	20	20	NUM
iajs-2794	78	5	3.2	3.2	NUM
iajs-2794	78	6	.	.	PUNCT
iajs-2794	79	1	calculation	calculation	NOUN
iajs-2794	79	2	of	of	ADP
iajs-2794	79	3	entropy	entropy	NOUN
iajs-2794	79	4	for	for	ADP
iajs-2794	79	5	(	(	PUNCT
iajs-2794	79	6	s2f2	s2f2	NOUN
iajs-2794	79	7	)	)	PUNCT
iajs-2794	79	8	molecule	molecule	VERB
iajs-2794	79	9	the	the	DET
iajs-2794	79	10	distribution	distribution	NOUN
iajs-2794	79	11	and	and	CCONJ
iajs-2794	79	12	regularity	regularity	NOUN
iajs-2794	79	13	of	of	ADP
iajs-2794	79	14	the	the	DET
iajs-2794	79	15	atoms	atom	NOUN
iajs-2794	79	16	that	that	PRON
iajs-2794	79	17	constitute	constitute	VERB
iajs-2794	79	18	the	the	DET
iajs-2794	79	19	molecule	molecule	NOUN
iajs-2794	79	20	are	be	AUX
iajs-2794	79	21	closely	closely	ADV
iajs-2794	79	22	related	relate	VERB
iajs-2794	79	23	to	to	ADP
iajs-2794	79	24	this	this	DET
iajs-2794	79	25	thermal	thermal	ADJ
iajs-2794	79	26	property	property	NOUN
iajs-2794	79	27	,	,	PUNCT
iajs-2794	79	28	so	so	SCONJ
iajs-2794	79	29	the	the	DET
iajs-2794	79	30	entropy	entropy	NOUN
iajs-2794	79	31	of	of	ADP
iajs-2794	79	32	the	the	DET
iajs-2794	79	33	molecule	molecule	NOUN
iajs-2794	79	34	,	,	PUNCT
iajs-2794	79	35	symbolized	symbolize	VERB
iajs-2794	79	36	by	by	ADP
iajs-2794	79	37	the	the	DET
iajs-2794	79	38	symbol	symbol	NOUN
iajs-2794	79	39	(	(	PUNCT
iajs-2794	79	40	so	so	ADV
iajs-2794	79	41	)	)	PUNCT
iajs-2794	79	42	,	,	PUNCT
iajs-2794	79	43	was	be	AUX
iajs-2794	79	44	calculated	calculate	VERB
iajs-2794	79	45	through	through	ADP
iajs-2794	79	46	the	the	DET
iajs-2794	79	47	winmopac	winmopac	NOUN
iajs-2794	79	48	7.21	7.21	NUM
iajs-2794	79	49	program	program	NOUN
iajs-2794	79	50	for	for	ADP
iajs-2794	79	51	a	a	DET
iajs-2794	79	52	some	some	PRON
iajs-2794	79	53	of	of	ADP
iajs-2794	79	54	temperatures	temperature	NOUN
iajs-2794	79	55	shown	show	VERB
iajs-2794	79	56	in	in	ADP
iajs-2794	79	57	table	table	NOUN
iajs-2794	79	58	3	3	NUM
iajs-2794	79	59	,	,	PUNCT
iajs-2794	79	60	and	and	CCONJ
iajs-2794	79	61	the	the	DET
iajs-2794	79	62	entropy	entropy	NOUN
iajs-2794	79	63	of	of	ADP
iajs-2794	79	64	the	the	DET
iajs-2794	79	65	molecule	molecule	NOUN
iajs-2794	79	66	was	be	AUX
iajs-2794	79	67	calculated	calculate	VERB
iajs-2794	79	68	at	at	ADP
iajs-2794	79	69	the	the	DET
iajs-2794	79	70	standard	standard	ADJ
iajs-2794	79	71	temperature	temperature	NOUN
iajs-2794	79	72	was	be	AUX
iajs-2794	79	73	78.291	78.291	NUM
iajs-2794	79	74	cal	cal	NOUN
iajs-2794	79	75	/	/	SYM
iajs-2794	79	76	k	k	PROPN
iajs-2794	79	77	/	/	SYM
iajs-2794	79	78	mol	mol	PROPN
iajs-2794	79	79	,	,	PUNCT
iajs-2794	79	80	which	which	PRON
iajs-2794	79	81	is	be	AUX
iajs-2794	79	82	close	close	ADJ
iajs-2794	79	83	from	from	ADP
iajs-2794	79	84	the	the	DET
iajs-2794	79	85	experimentally	experimentally	ADV
iajs-2794	79	86	measured	measure	VERB
iajs-2794	79	87	value	value	NOUN
iajs-2794	79	88	(	(	PUNCT
iajs-2794	79	89	76.25	76.25	NUM
iajs-2794	79	90	cal	cal	NOUN
iajs-2794	79	91	/	/	SYM
iajs-2794	79	92	k	k	PROPN
iajs-2794	79	93	/	/	SYM
iajs-2794	79	94	mol)[6	mol)[6	PROPN
iajs-2794	79	95	]	]	PUNCT
iajs-2794	79	96	.	.	PUNCT
iajs-2794	80	1	figure	figure	NOUN
iajs-2794	80	2	3	3	NUM
iajs-2794	80	3	.	.	PUNCT
iajs-2794	81	1	the	the	DET
iajs-2794	81	2	relationship	relationship	NOUN
iajs-2794	81	3	between	between	ADP
iajs-2794	81	4	entropy	entropy	NOUN
iajs-2794	81	5	and	and	CCONJ
iajs-2794	81	6	temperatures	temperature	NOUN
iajs-2794	81	7	of	of	ADP
iajs-2794	81	8	s2f2	s2f2	PROPN
iajs-2794	81	9	for	for	ADP
iajs-2794	81	10	the	the	DET
iajs-2794	81	11	two	two	NUM
iajs-2794	81	12	experimental	experimental	ADJ
iajs-2794	81	13	and	and	CCONJ
iajs-2794	81	14	practical	practical	ADJ
iajs-2794	81	15	values	value	NOUN
iajs-2794	81	16	.	.	PUNCT
iajs-2794	82	1	temp	temp	NOUN
iajs-2794	82	2	(	(	PUNCT
iajs-2794	82	3	k	k	NOUN
iajs-2794	82	4	)	)	PUNCT
iajs-2794	82	5	entropy(so	entropy(so	NOUN
iajs-2794	82	6	)	)	PUNCT
iajs-2794	82	7	(	(	PUNCT
iajs-2794	82	8	cal	cal	PROPN
iajs-2794	82	9	/	/	SYM
iajs-2794	82	10	k*mol	k*mol	PROPN
iajs-2794	82	11	)	)	PUNCT
iajs-2794	82	12	cal	cal	NOUN
iajs-2794	82	13	.	.	PUNCT
iajs-2794	83	1	entropy(so	entropy(so	NOUN
iajs-2794	83	2	)	)	PUNCT
iajs-2794	83	3	(	(	PUNCT
iajs-2794	83	4	cal	cal	PROPN
iajs-2794	83	5	/	/	SYM
iajs-2794	83	6	k*mol	k*mol	PROPN
iajs-2794	83	7	)	)	PUNCT
iajs-2794	83	8	exp	exp	NOUN
iajs-2794	83	9	.	.	NOUN
iajs-2794	83	10	100	100	NUM
iajs-2794	83	11	63.3731	63.3731	NUM
iajs-2794	83	12	150	150	NUM
iajs-2794	83	13	68.4005	68.4005	NUM
iajs-2794	83	14	200	200	NUM
iajs-2794	83	15	72.3005	72.3005	NUM
iajs-2794	83	16	250	250	NUM
iajs-2794	83	17	75.5630	75.5630	NUM
iajs-2794	83	18	298	298	NUM
iajs-2794	83	19	78.2916	78.2916	NUM
iajs-2794	83	20	76.25	76.25	NUM
iajs-2794	83	21	300	300	NUM
iajs-2794	83	22	78.3984	78.3984	NUM
iajs-2794	83	23	76.36	76.36	NUM
iajs-2794	83	24	350	350	NUM
iajs-2794	83	25	80.9142	80.9142	NUM
iajs-2794	83	26	400	400	NUM
iajs-2794	83	27	83.1757	83.1757	NUM
iajs-2794	83	28	81.14	81.14	NUM
iajs-2794	83	29	450	450	NUM
iajs-2794	83	30	85.2281	85.2281	NUM
iajs-2794	83	31	500	500	NUM
iajs-2794	83	32	87.1047	87.1047	NUM
iajs-2794	83	33	85.1	85.1	NUM
iajs-2794	83	34	550	550	NUM
iajs-2794	83	35	88.8317	88.8317	NUM
iajs-2794	83	36	600	600	NUM
iajs-2794	83	37	90.4299	90.4299	NUM
iajs-2794	83	38	88.44	88.44	NUM
iajs-2794	83	39	650	650	NUM
iajs-2794	83	40	91.9163	91.9163	NUM
iajs-2794	83	41	700	700	NUM
iajs-2794	83	42	93.3046	93.3046	NUM
iajs-2794	83	43	91.33	91.33	NUM
iajs-2794	83	44	750	750	NUM
iajs-2794	83	45	94.6065	94.6065	NUM
iajs-2794	83	46	800	800	NUM
iajs-2794	83	47	95.8318	95.8318	NUM
iajs-2794	83	48	93.86	93.86	NUM
iajs-2794	83	49	850	850	NUM
iajs-2794	83	50	96.9885	96.9885	NUM
iajs-2794	83	51	900	900	NUM
iajs-2794	83	52	98.0838	98.0838	NUM
iajs-2794	83	53	96.11	96.11	NUM
iajs-2794	83	54	950	950	NUM
iajs-2794	83	55	99.1237	99.1237	NUM
iajs-2794	83	56	1000	1000	NUM
iajs-2794	83	57	100.1133	100.1133	NUM
iajs-2794	83	58	98.13	98.13	NUM
iajs-2794	83	59	table	table	NOUN
iajs-2794	83	60	3	3	NUM
iajs-2794	83	61	.	.	PUNCT
iajs-2794	84	1	the	the	DET
iajs-2794	84	2	entropy	entropy	NOUN
iajs-2794	84	3	values	value	NOUN
iajs-2794	84	4	of	of	ADP
iajs-2794	84	5	the	the	DET
iajs-2794	84	6	molecule	molecule	NOUN
iajs-2794	84	7	and	and	CCONJ
iajs-2794	84	8	the	the	DET
iajs-2794	84	9	corresponding	corresponding	ADJ
iajs-2794	84	10	temperatures	temperature	NOUN
iajs-2794	84	11	ibn	ibn	PROPN
iajs-2794	84	12	al	al	PROPN
iajs-2794	84	13	-	-	PUNCT
iajs-2794	84	14	haitham	haitham	PROPN
iajs-2794	84	15	jour	jour	X
iajs-2794	84	16	.	.	PROPN
iajs-2794	84	17	for	for	ADP
iajs-2794	84	18	pure	pure	ADJ
iajs-2794	84	19	&	&	CCONJ
iajs-2794	84	20	appl	appl	PROPN
iajs-2794	84	21	.	.	PUNCT
iajs-2794	85	1	sci	sci	PROPN
iajs-2794	85	2	.	.	PROPN
iajs-2794	86	1	53	53	NUM
iajs-2794	86	2	(	(	PUNCT
iajs-2794	86	3	1)2022	1)2022	PROPN
iajs-2794	86	4	21	21	NUM
iajs-2794	86	5	it	it	PRON
iajs-2794	86	6	noticed	notice	VERB
iajs-2794	86	7	through	through	ADP
iajs-2794	86	8	figure	figure	NOUN
iajs-2794	86	9	3	3	NUM
iajs-2794	86	10	the	the	DET
iajs-2794	86	11	positive	positive	ADJ
iajs-2794	86	12	relationship	relationship	NOUN
iajs-2794	86	13	between	between	ADP
iajs-2794	86	14	entropy	entropy	NOUN
iajs-2794	86	15	and	and	CCONJ
iajs-2794	86	16	temperature	temperature	NOUN
iajs-2794	86	17	and	and	CCONJ
iajs-2794	86	18	the	the	DET
iajs-2794	86	19	observed	observed	ADJ
iajs-2794	86	20	increase	increase	NOUN
iajs-2794	86	21	in	in	ADP
iajs-2794	86	22	entropy	entropy	PROPN
iajs-2794	86	23	.	.	PUNCT
iajs-2794	87	1	since	since	SCONJ
iajs-2794	87	2	the	the	DET
iajs-2794	87	3	entropy	entropy	NOUN
iajs-2794	87	4	is	be	AUX
iajs-2794	87	5	a	a	DET
iajs-2794	87	6	measure	measure	NOUN
iajs-2794	87	7	of	of	ADP
iajs-2794	87	8	the	the	DET
iajs-2794	87	9	randomness	randomness	NOUN
iajs-2794	87	10	of	of	ADP
iajs-2794	87	11	the	the	DET
iajs-2794	87	12	atoms	atom	NOUN
iajs-2794	87	13	that	that	PRON
iajs-2794	87	14	constitute	constitute	VERB
iajs-2794	87	15	the	the	DET
iajs-2794	87	16	molecule	molecule	NOUN
iajs-2794	87	17	,	,	PUNCT
iajs-2794	87	18	so	so	SCONJ
iajs-2794	87	19	the	the	DET
iajs-2794	87	20	entropy	entropy	NOUN
iajs-2794	87	21	value	value	NOUN
iajs-2794	87	22	increases	increase	VERB
iajs-2794	87	23	with	with	ADP
iajs-2794	87	24	the	the	DET
iajs-2794	87	25	increase	increase	NOUN
iajs-2794	87	26	in	in	ADP
iajs-2794	87	27	temperature	temperature	NOUN
iajs-2794	87	28	,	,	PUNCT
iajs-2794	87	29	and	and	CCONJ
iajs-2794	87	30	the	the	DET
iajs-2794	87	31	entropy	entropy	NOUN
iajs-2794	87	32	of	of	ADP
iajs-2794	87	33	the	the	DET
iajs-2794	87	34	gas	gas	NOUN
iajs-2794	87	35	state	state	NOUN
iajs-2794	87	36	is	be	AUX
iajs-2794	87	37	greater	great	ADJ
iajs-2794	87	38	than	than	ADP
iajs-2794	87	39	the	the	DET
iajs-2794	87	40	liquid	liquid	NOUN
iajs-2794	87	41	,	,	PUNCT
iajs-2794	87	42	and	and	CCONJ
iajs-2794	87	43	the	the	DET
iajs-2794	87	44	liquid	liquid	NOUN
iajs-2794	87	45	is	be	AUX
iajs-2794	87	46	greater	great	ADJ
iajs-2794	87	47	than	than	ADP
iajs-2794	87	48	the	the	DET
iajs-2794	87	49	solid	solid	ADJ
iajs-2794	87	50	with	with	ADP
iajs-2794	87	51	a	a	DET
iajs-2794	87	52	variation	variation	NOUN
iajs-2794	87	53	in	in	ADP
iajs-2794	87	54	values	value	NOUN
iajs-2794	87	55	,	,	PUNCT
iajs-2794	87	56	but	but	CCONJ
iajs-2794	87	57	in	in	ADP
iajs-2794	87	58	the	the	DET
iajs-2794	87	59	s2f2	s2f2	PROPN
iajs-2794	87	60	molecule	molecule	NOUN
iajs-2794	87	61	,	,	PUNCT
iajs-2794	87	62	the	the	DET
iajs-2794	87	63	entropy	entropy	NOUN
iajs-2794	87	64	effect	effect	NOUN
iajs-2794	87	65	was	be	AUX
iajs-2794	87	66	large	large	ADJ
iajs-2794	87	67	in	in	ADP
iajs-2794	87	68	the	the	DET
iajs-2794	87	69	liquid	liquid	ADJ
iajs-2794	87	70	phase	phase	NOUN
iajs-2794	87	71	approximately	approximately	ADV
iajs-2794	87	72	,	,	PUNCT
iajs-2794	87	73	i.e.	i.e.	X
iajs-2794	87	74	,	,	PUNCT
iajs-2794	87	75	at	at	ADP
iajs-2794	87	76	a	a	DET
iajs-2794	87	77	temperature	temperature	NOUN
iajs-2794	87	78	between	between	ADP
iajs-2794	87	79	(	(	PUNCT
iajs-2794	87	80	300k-100k	300k-100k	NUM
iajs-2794	87	81	)	)	PUNCT
iajs-2794	87	82	and	and	CCONJ
iajs-2794	87	83	gradually	gradually	ADV
iajs-2794	87	84	reduced	reduce	VERB
iajs-2794	87	85	until	until	SCONJ
iajs-2794	87	86	it	it	PRON
iajs-2794	87	87	reached	reach	VERB
iajs-2794	87	88	a	a	DET
iajs-2794	87	89	gaseous	gaseous	ADJ
iajs-2794	87	90	state	state	NOUN
iajs-2794	87	91	.	.	PUNCT
iajs-2794	88	1	also	also	ADV
iajs-2794	88	2	,	,	PUNCT
iajs-2794	88	3	we	we	PRON
iajs-2794	88	4	notice	notice	VERB
iajs-2794	88	5	an	an	DET
iajs-2794	88	6	approximation	approximation	NOUN
iajs-2794	88	7	between	between	ADP
iajs-2794	88	8	the	the	DET
iajs-2794	88	9	practically	practically	ADV
iajs-2794	88	10	measured	measure	VERB
iajs-2794	88	11	value	value	NOUN
iajs-2794	88	12	(	(	PUNCT
iajs-2794	88	13	cal	cal	NOUN
iajs-2794	88	14	.	.	PUNCT
iajs-2794	88	15	)	)	PUNCT
iajs-2794	88	16	and	and	CCONJ
iajs-2794	88	17	calculated	calculate	VERB
iajs-2794	88	18	by	by	ADP
iajs-2794	88	19	(	(	PUNCT
iajs-2794	88	20	mndo	mndo	NOUN
iajs-2794	88	21	/	/	SYM
iajs-2794	88	22	pm3	pm3	PROPN
iajs-2794	88	23	)	)	PUNCT
iajs-2794	88	24	and	and	CCONJ
iajs-2794	88	25	the	the	DET
iajs-2794	88	26	experimentally	experimentally	ADV
iajs-2794	88	27	measured	measure	VERB
iajs-2794	88	28	values	value	NOUN
iajs-2794	88	29	(	(	PUNCT
iajs-2794	88	30	exp	exp	NOUN
iajs-2794	88	31	.	.	PUNCT
iajs-2794	88	32	)	)	PUNCT
iajs-2794	88	33	taken	take	VERB
iajs-2794	88	34	from	from	ADP
iajs-2794	88	35	the	the	DET
iajs-2794	88	36	literature	literature	NOUN
iajs-2794	88	37	.	.	PUNCT
iajs-2794	89	1	and	and	CCONJ
iajs-2794	89	2	since	since	SCONJ
iajs-2794	89	3	the	the	DET
iajs-2794	89	4	entropy	entropy	PROPN
iajs-2794	89	5	signal	signal	NOUN
iajs-2794	89	6	is	be	AUX
iajs-2794	89	7	a	a	DET
iajs-2794	89	8	positive	positive	ADJ
iajs-2794	89	9	signal	signal	NOUN
iajs-2794	89	10	indicating	indicate	VERB
iajs-2794	89	11	that	that	SCONJ
iajs-2794	89	12	the	the	DET
iajs-2794	89	13	process	process	NOUN
iajs-2794	89	14	is	be	AUX
iajs-2794	89	15	automatic	automatic	ADJ
iajs-2794	89	16	for	for	ADP
iajs-2794	89	17	the	the	DET
iajs-2794	89	18	transformation	transformation	NOUN
iajs-2794	89	19	of	of	ADP
iajs-2794	89	20	(	(	PUNCT
iajs-2794	89	21	s2f2	s2f2	PROPN
iajs-2794	89	22	)	)	PUNCT
iajs-2794	89	23	because	because	SCONJ
iajs-2794	89	24	it	it	PRON
iajs-2794	89	25	changed	change	VERB
iajs-2794	89	26	from	from	ADP
iajs-2794	89	27	the	the	DET
iajs-2794	89	28	state	state	NOUN
iajs-2794	89	29	of	of	ADP
iajs-2794	89	30	the	the	DET
iajs-2794	89	31	system	system	NOUN
iajs-2794	89	32	to	to	ADP
iajs-2794	89	33	the	the	DET
iajs-2794	89	34	form	form	NOUN
iajs-2794	89	35	of	of	ADP
iajs-2794	89	36	irregularity	irregularity	NOUN
iajs-2794	89	37	when	when	SCONJ
iajs-2794	89	38	it	it	PRON
iajs-2794	89	39	transformed	transform	VERB
iajs-2794	89	40	from	from	ADP
iajs-2794	89	41	solid	solid	ADJ
iajs-2794	89	42	to	to	ADP
iajs-2794	89	43	liquid	liquid	NOUN
iajs-2794	89	44	,	,	PUNCT
iajs-2794	89	45	and	and	CCONJ
iajs-2794	89	46	also	also	ADV
iajs-2794	89	47	when	when	SCONJ
iajs-2794	89	48	it	it	PRON
iajs-2794	89	49	changed	change	VERB
iajs-2794	89	50	from	from	ADP
iajs-2794	89	51	the	the	DET
iajs-2794	89	52	state	state	NOUN
iajs-2794	89	53	of	of	ADP
iajs-2794	89	54	the	the	DET
iajs-2794	89	55	system	system	NOUN
iajs-2794	89	56	(	(	PUNCT
iajs-2794	89	57	liquid	liquid	NOUN
iajs-2794	89	58	)	)	PUNCT
iajs-2794	89	59	to	to	ADP
iajs-2794	89	60	disorder	disorder	NOUN
iajs-2794	89	61	(	(	PUNCT
iajs-2794	89	62	gas	gas	NOUN
iajs-2794	89	63	)	)	PUNCT
iajs-2794	89	64	.	.	PUNCT
iajs-2794	90	1	3.3	3.3	NUM
iajs-2794	90	2	.	.	PUNCT
iajs-2794	91	1	calculation	calculation	NOUN
iajs-2794	91	2	of	of	ADP
iajs-2794	91	3	heat	heat	NOUN
iajs-2794	91	4	capacity	capacity	NOUN
iajs-2794	91	5	of	of	ADP
iajs-2794	91	6	(	(	PUNCT
iajs-2794	91	7	s2f2	s2f2	NOUN
iajs-2794	91	8	)	)	PUNCT
iajs-2794	91	9	molecule	molecule	VERB
iajs-2794	91	10	the	the	DET
iajs-2794	91	11	heat	heat	NOUN
iajs-2794	91	12	capacity	capacity	NOUN
iajs-2794	91	13	of	of	ADP
iajs-2794	91	14	the	the	DET
iajs-2794	91	15	molecule	molecule	NOUN
iajs-2794	91	16	,	,	PUNCT
iajs-2794	91	17	symbolized	symbolize	VERB
iajs-2794	91	18	by	by	ADP
iajs-2794	91	19	cp	cp	PROPN
iajs-2794	91	20	,	,	PUNCT
iajs-2794	91	21	was	be	AUX
iajs-2794	91	22	calculated	calculate	VERB
iajs-2794	91	23	utilizing	utilize	VERB
iajs-2794	91	24	(	(	PUNCT
iajs-2794	91	25	win	win	VERB
iajs-2794	91	26	mopac	mopac	NOUN
iajs-2794	91	27	7.21	7.21	NUM
iajs-2794	91	28	)	)	PUNCT
iajs-2794	91	29	,	,	PUNCT
iajs-2794	91	30	from	from	ADP
iajs-2794	91	31	(	(	PUNCT
iajs-2794	91	32	100k-1000k	100k-1000k	NUM
iajs-2794	91	33	)	)	PUNCT
iajs-2794	91	34	temperature	temperature	NOUN
iajs-2794	91	35	.	.	PUNCT
iajs-2794	92	1	as	as	ADV
iajs-2794	92	2	well	well	ADV
iajs-2794	92	3	as	as	ADP
iajs-2794	92	4	the	the	DET
iajs-2794	92	5	expense	expense	NOUN
iajs-2794	92	6	of	of	ADP
iajs-2794	92	7	its	its	PRON
iajs-2794	92	8	thermal	thermal	ADJ
iajs-2794	92	9	capacity	capacity	NOUN
iajs-2794	92	10	at	at	ADP
iajs-2794	92	11	room	room	NOUN
iajs-2794	92	12	temperature	temperature	NOUN
iajs-2794	92	13	was	be	AUX
iajs-2794	92	14	equal	equal	ADJ
iajs-2794	92	15	to	to	ADP
iajs-2794	92	16	(	(	PUNCT
iajs-2794	92	17	15.9454	15.9454	NUM
iajs-2794	92	18	cal	cal	NOUN
iajs-2794	92	19	/	/	SYM
iajs-2794	92	20	k	k	PROPN
iajs-2794	92	21	/	/	SYM
iajs-2794	92	22	mol	mol	PROPN
iajs-2794	92	23	)	)	PUNCT
iajs-2794	92	24	is	be	AUX
iajs-2794	92	25	close	close	ADJ
iajs-2794	92	26	to	to	ADP
iajs-2794	92	27	the	the	DET
iajs-2794	92	28	experimental	experimental	ADJ
iajs-2794	92	29	value	value	NOUN
iajs-2794	92	30	where	where	SCONJ
iajs-2794	92	31	(	(	PUNCT
iajs-2794	92	32	15.67	15.67	NUM
iajs-2794	92	33	cal	cal	NOUN
iajs-2794	92	34	/	/	SYM
iajs-2794	92	35	k	k	PROPN
iajs-2794	92	36	/	/	SYM
iajs-2794	92	37	mol	mol	NOUN
iajs-2794	92	38	)	)	PUNCT
iajs-2794	93	1	[	[	X
iajs-2794	93	2	6	6	NUM
iajs-2794	93	3	]	]	PUNCT
iajs-2794	93	4	.	.	PUNCT
iajs-2794	94	1	figure	figure	NOUN
iajs-2794	94	2	4	4	NUM
iajs-2794	94	3	shows	show	VERB
iajs-2794	94	4	the	the	DET
iajs-2794	94	5	graphical	graphical	ADJ
iajs-2794	94	6	relationship	relationship	NOUN
iajs-2794	94	7	between	between	ADP
iajs-2794	94	8	heat	heat	NOUN
iajs-2794	94	9	capacity	capacity	NOUN
iajs-2794	94	10	and	and	CCONJ
iajs-2794	94	11	the	the	DET
iajs-2794	94	12	corresponding	corresponding	ADJ
iajs-2794	94	13	temperature	temperature	NOUN
iajs-2794	94	14	,	,	PUNCT
iajs-2794	94	15	as	as	SCONJ
iajs-2794	94	16	we	we	PRON
iajs-2794	94	17	notice	notice	VERB
iajs-2794	94	18	the	the	DET
iajs-2794	94	19	rise	rise	NOUN
iajs-2794	94	20	in	in	ADP
iajs-2794	94	21	temperature	temperature	NOUN
iajs-2794	94	22	,	,	PUNCT
iajs-2794	94	23	and	and	CCONJ
iajs-2794	94	24	it	it	PRON
iajs-2794	94	25	is	be	AUX
iajs-2794	94	26	proportional	proportional	ADJ
iajs-2794	94	27	to	to	ADP
iajs-2794	94	28	it	it	PRON
iajs-2794	94	29	as	as	ADP
iajs-2794	94	30	the	the	DET
iajs-2794	94	31	temperature	temperature	NOUN
iajs-2794	94	32	increases	increase	NOUN
iajs-2794	94	33	.	.	PUNCT
iajs-2794	95	1	every	every	DET
iajs-2794	95	2	pattern	pattern	NOUN
iajs-2794	95	3	has	have	VERB
iajs-2794	95	4	a	a	DET
iajs-2794	95	5	vibration	vibration	NOUN
iajs-2794	95	6	.	.	PUNCT
iajs-2794	96	1	the	the	DET
iajs-2794	96	2	temperature	temperature	NOUN
iajs-2794	96	3	ranges	range	VERB
iajs-2794	96	4	from	from	ADP
iajs-2794	96	5	(	(	PUNCT
iajs-2794	96	6	100k-350k	100k-350k	NUM
iajs-2794	96	7	)	)	PUNCT
iajs-2794	96	8	,	,	PUNCT
iajs-2794	96	9	an	an	DET
iajs-2794	96	10	increase	increase	NOUN
iajs-2794	96	11	in	in	ADP
iajs-2794	96	12	heat	heat	NOUN
iajs-2794	96	13	capacity	capacity	NOUN
iajs-2794	96	14	in	in	ADP
iajs-2794	96	15	the	the	DET
iajs-2794	96	16	phase	phase	NOUN
iajs-2794	96	17	and	and	CCONJ
iajs-2794	96	18	the	the	DET
iajs-2794	96	19	liquid	liquid	NOUN
iajs-2794	96	20	,	,	PUNCT
iajs-2794	96	21	and	and	CCONJ
iajs-2794	96	22	afterward	afterward	ADV
iajs-2794	96	23	by	by	ADP
iajs-2794	96	24	stability	stability	NOUN
iajs-2794	96	25	.	.	PUNCT
iajs-2794	97	1	figure	figure	VERB
iajs-2794	97	2	4	4	NUM
iajs-2794	97	3	.	.	PUNCT
iajs-2794	98	1	the	the	DET
iajs-2794	98	2	graphical	graphical	ADJ
iajs-2794	98	3	relationship	relationship	NOUN
iajs-2794	98	4	between	between	ADP
iajs-2794	98	5	the	the	DET
iajs-2794	98	6	heat	heat	NOUN
iajs-2794	98	7	capacity	capacity	NOUN
iajs-2794	98	8	of	of	ADP
iajs-2794	98	9	s2f2	s2f2	PROPN
iajs-2794	98	10	and	and	CCONJ
iajs-2794	98	11	the	the	DET
iajs-2794	98	12	temperatures	temperature	NOUN
iajs-2794	98	13	of	of	ADP
iajs-2794	98	14	the	the	DET
iajs-2794	98	15	two	two	NUM
iajs-2794	98	16	experimental	experimental	ADJ
iajs-2794	98	17	and	and	CCONJ
iajs-2794	98	18	practical	practical	ADJ
iajs-2794	98	19	values	value	NOUN
iajs-2794	98	20	ibn	ibn	PROPN
iajs-2794	98	21	al	al	PROPN
iajs-2794	98	22	-	-	PUNCT
iajs-2794	98	23	haitham	haitham	PROPN
iajs-2794	98	24	jour	jour	X
iajs-2794	98	25	.	.	PROPN
iajs-2794	98	26	for	for	ADP
iajs-2794	98	27	pure	pure	ADJ
iajs-2794	98	28	&	&	CCONJ
iajs-2794	98	29	appl	appl	PROPN
iajs-2794	98	30	.	.	PUNCT
iajs-2794	99	1	sci	sci	PROPN
iajs-2794	99	2	.	.	PROPN
iajs-2794	100	1	53	53	NUM
iajs-2794	100	2	(	(	PUNCT
iajs-2794	100	3	1)2022	1)2022	PROPN
iajs-2794	100	4	22	22	NUM
iajs-2794	100	5	3.4	3.4	NUM
iajs-2794	100	6	.	.	PUNCT
iajs-2794	101	1	enthalpy	enthalpy	NOUN
iajs-2794	101	2	calculation	calculation	NOUN
iajs-2794	101	3	of	of	ADP
iajs-2794	101	4	(	(	PUNCT
iajs-2794	101	5	s2f2	s2f2	NOUN
iajs-2794	101	6	)	)	PUNCT
iajs-2794	101	7	molecule	molecule	NOUN
iajs-2794	101	8	from	from	ADP
iajs-2794	101	9	(	(	PUNCT
iajs-2794	101	10	winmopac7.21	winmopac7.21	PROPN
iajs-2794	101	11	)	)	PUNCT
iajs-2794	101	12	program	program	NOUN
iajs-2794	101	13	,	,	PUNCT
iajs-2794	101	14	the	the	DET
iajs-2794	101	15	enthalpy	enthalpy	NOUN
iajs-2794	101	16	of	of	ADP
iajs-2794	101	17	the	the	DET
iajs-2794	101	18	molecule	molecule	NOUN
iajs-2794	101	19	was	be	AUX
iajs-2794	101	20	calculated	calculate	VERB
iajs-2794	101	21	for	for	ADP
iajs-2794	101	22	different	different	ADJ
iajs-2794	101	23	values	value	NOUN
iajs-2794	101	24	of	of	ADP
iajs-2794	101	25	temperature	temperature	NOUN
iajs-2794	101	26	ranging	range	VERB
iajs-2794	101	27	from	from	ADP
iajs-2794	101	28	(	(	PUNCT
iajs-2794	101	29	100k-1000k	100k-1000k	NUM
iajs-2794	101	30	)	)	PUNCT
iajs-2794	101	31	as	as	ADP
iajs-2794	101	32	in	in	ADP
iajs-2794	101	33	figure	figure	NOUN
iajs-2794	101	34	6	6	NUM
iajs-2794	101	35	.	.	PUNCT
iajs-2794	102	1	the	the	DET
iajs-2794	102	2	enthalpy	enthalpy	NOUN
iajs-2794	102	3	value	value	NOUN
iajs-2794	102	4	of	of	ADP
iajs-2794	102	5	the	the	DET
iajs-2794	102	6	molecule	molecule	NOUN
iajs-2794	102	7	was	be	AUX
iajs-2794	102	8	calculated	calculate	VERB
iajs-2794	102	9	at	at	ADP
iajs-2794	102	10	the	the	DET
iajs-2794	102	11	standard	standard	ADJ
iajs-2794	102	12	temperature	temperature	NOUN
iajs-2794	102	13	and	and	CCONJ
iajs-2794	102	14	was	be	AUX
iajs-2794	102	15	(	(	PUNCT
iajs-2794	102	16	3.7634	3.7634	NUM
iajs-2794	102	17	kcal	kcal	PROPN
iajs-2794	102	18	/	/	SYM
iajs-2794	102	19	mol	mol	NOUN
iajs-2794	102	20	)	)	PUNCT
iajs-2794	102	21	as	as	ADP
iajs-2794	102	22	in	in	ADP
iajs-2794	102	23	table	table	NOUN
iajs-2794	102	24	5	5	NUM
iajs-2794	102	25	.	.	PUNCT
iajs-2794	103	1	the	the	DET
iajs-2794	103	2	amount	amount	NOUN
iajs-2794	103	3	of	of	ADP
iajs-2794	103	4	change	change	NOUN
iajs-2794	103	5	in	in	ADP
iajs-2794	103	6	enthalpy	enthalpy	NOUN
iajs-2794	103	7	𝐻298	𝐻298	PROPN
iajs-2794	103	8	°	°	PROPN
iajs-2794	103	9	for	for	ADP
iajs-2794	103	10	each	each	DET
iajs-2794	103	11	degree	degree	NOUN
iajs-2794	103	12	of	of	ADP
iajs-2794	103	13	temperature	temperature	NOUN
iajs-2794	103	14	was	be	AUX
iajs-2794	103	15	calculated	calculate	VERB
iajs-2794	103	16	by	by	ADP
iajs-2794	103	17	subtracting	subtract	VERB
iajs-2794	103	18	the	the	DET
iajs-2794	103	19	enthalpy	enthalpy	NOUN
iajs-2794	103	20	value	value	NOUN
iajs-2794	103	21	at	at	ADP
iajs-2794	103	22	room	room	NOUN
iajs-2794	103	23	temperature	temperature	NOUN
iajs-2794	103	24	from	from	ADP
iajs-2794	103	25	its	its	PRON
iajs-2794	103	26	value	value	NOUN
iajs-2794	103	27	at	at	ADP
iajs-2794	103	28	the	the	DET
iajs-2794	103	29	degree	degree	NOUN
iajs-2794	103	30	to	to	PART
iajs-2794	103	31	which	which	PRON
iajs-2794	103	32	the	the	DET
iajs-2794	103	33	change	change	NOUN
iajs-2794	103	34	is	be	AUX
iajs-2794	103	35	to	to	PART
iajs-2794	103	36	be	be	AUX
iajs-2794	103	37	found	find	VERB
iajs-2794	103	38	.	.	PUNCT
iajs-2794	104	1	we	we	PRON
iajs-2794	104	2	notice	notice	VERB
iajs-2794	104	3	through	through	ADP
iajs-2794	104	4	figure	figure	NOUN
iajs-2794	104	5	5	5	NUM
iajs-2794	104	6	that	that	SCONJ
iajs-2794	104	7	the	the	DET
iajs-2794	104	8	relationship	relationship	NOUN
iajs-2794	104	9	between	between	ADP
iajs-2794	104	10	enthalpy	enthalpy	NOUN
iajs-2794	104	11	and	and	CCONJ
iajs-2794	104	12	temperature	temperature	NOUN
iajs-2794	104	13	is	be	AUX
iajs-2794	104	14	a	a	DET
iajs-2794	104	15	direct	direct	ADJ
iajs-2794	104	16	one	one	NOUN
iajs-2794	104	17	,	,	PUNCT
iajs-2794	104	18	as	as	SCONJ
iajs-2794	104	19	the	the	DET
iajs-2794	104	20	amount	amount	NOUN
iajs-2794	104	21	of	of	ADP
iajs-2794	104	22	change	change	NOUN
iajs-2794	104	23	in	in	ADP
iajs-2794	104	24	the	the	DET
iajs-2794	104	25	enthalpy	enthalpy	NOUN
iajs-2794	104	26	increases	increase	VERB
iajs-2794	104	27	with	with	ADP
iajs-2794	104	28	the	the	DET
iajs-2794	104	29	increase	increase	NOUN
iajs-2794	104	30	in	in	ADP
iajs-2794	104	31	temperature	temperature	NOUN
iajs-2794	104	32	.	.	PUNCT
iajs-2794	105	1	we	we	PRON
iajs-2794	105	2	can	can	AUX
iajs-2794	105	3	not	not	PART
iajs-2794	105	4	find	find	VERB
iajs-2794	105	5	the	the	DET
iajs-2794	105	6	absolute	absolute	ADJ
iajs-2794	105	7	values	value	NOUN
iajs-2794	105	8	of	of	ADP
iajs-2794	105	9	the	the	DET
iajs-2794	105	10	enthalpies	enthalpy	NOUN
iajs-2794	105	11	of	of	ADP
iajs-2794	105	12	materials	material	NOUN
iajs-2794	105	13	experimentally	experimentally	ADV
iajs-2794	105	14	,	,	PUNCT
iajs-2794	105	15	but	but	CCONJ
iajs-2794	105	16	we	we	PRON
iajs-2794	105	17	can	can	AUX
iajs-2794	105	18	measure	measure	VERB
iajs-2794	105	19	changes	change	NOUN
iajs-2794	105	20	in	in	ADP
iajs-2794	105	21	the	the	DET
iajs-2794	105	22	amounts	amount	NOUN
iajs-2794	105	23	of	of	ADP
iajs-2794	105	24	enthalpy	enthalpy	NOUN
iajs-2794	105	25	following	follow	VERB
iajs-2794	105	26	the	the	DET
iajs-2794	105	27	laws	law	NOUN
iajs-2794	105	28	of	of	ADP
iajs-2794	105	29	thermodynamics	thermodynamic	NOUN
iajs-2794	105	30	[	[	X
iajs-2794	105	31	8	8	NUM
iajs-2794	105	32	]	]	PUNCT
iajs-2794	105	33	.	.	PUNCT
iajs-2794	106	1	temp	temp	NOUN
iajs-2794	106	2	(	(	PUNCT
iajs-2794	106	3	k	k	NOUN
iajs-2794	106	4	)	)	PUNCT
iajs-2794	106	5	heat	heat	NOUN
iajs-2794	106	6	capacity	capacity	NOUN
iajs-2794	106	7	(	(	PUNCT
iajs-2794	106	8	cal	cal	PROPN
iajs-2794	106	9	/	/	SYM
iajs-2794	106	10	k*mol	k*mol	PROPN
iajs-2794	106	11	)	)	PUNCT
iajs-2794	106	12	cal	cal	PROPN
iajs-2794	106	13	.	.	PUNCT
iajs-2794	107	1	heat	heat	NOUN
iajs-2794	107	2	capacity	capacity	NOUN
iajs-2794	107	3	(	(	PUNCT
iajs-2794	107	4	cal	cal	PROPN
iajs-2794	107	5	/	/	SYM
iajs-2794	107	6	k*mol	k*mol	PROPN
iajs-2794	107	7	)	)	PUNCT
iajs-2794	107	8	exp	exp	NOUN
iajs-2794	107	9	.	.	PROPN
iajs-2794	107	10	100	100	NUM
iajs-2794	107	11	11.8223	11.8223	NUM
iajs-2794	107	12	150	150	NUM
iajs-2794	107	13	13.0288	13.0288	NUM
iajs-2794	107	14	200	200	NUM
iajs-2794	107	15	14.1304	14.1304	NUM
iajs-2794	107	16	250	250	NUM
iajs-2794	107	17	15.1299	15.1299	NUM
iajs-2794	107	18	298	298	NUM
iajs-2794	107	19	15.9454	15.9454	NUM
iajs-2794	107	20	15.67	15.67	NUM
iajs-2794	107	21	300	300	NUM
iajs-2794	107	22	15.9761	15.9761	NUM
iajs-2794	107	23	15.72	15.72	NUM
iajs-2794	107	24	350	350	NUM
iajs-2794	107	25	16.6619	16.6619	NUM
iajs-2794	107	26	400	400	NUM
iajs-2794	107	27	17.2071	17.2071	NUM
iajs-2794	107	28	17.14	17.14	NUM
iajs-2794	107	29	450	450	NUM
iajs-2794	107	30	17.6389	17.6389	NUM
iajs-2794	107	31	500	500	NUM
iajs-2794	107	32	17.9821	17.9821	NUM
iajs-2794	107	33	17.82	17.82	NUM
iajs-2794	107	34	550	550	NUM
iajs-2794	107	35	18.2570	18.2570	NUM
iajs-2794	107	36	600	600	NUM
iajs-2794	107	37	18.4791	18.4791	NUM
iajs-2794	107	38	18.29	18.29	NUM
iajs-2794	107	39	650	650	NUM
iajs-2794	107	40	18.6603	18.6603	NUM
iajs-2794	107	41	700	700	NUM
iajs-2794	107	42	18.8097	18.8097	NUM
iajs-2794	107	43	18.74	18.74	NUM
iajs-2794	107	44	750	750	NUM
iajs-2794	107	45	18.9340	18.9340	NUM
iajs-2794	107	46	800	800	NUM
iajs-2794	107	47	19.0383	19.0383	NUM
iajs-2794	107	48	18.93	18.93	NUM
iajs-2794	107	49	850	850	NUM
iajs-2794	107	50	19.1266	19.1266	NUM
iajs-2794	107	51	900	900	NUM
iajs-2794	107	52	19.2019	19.2019	NUM
iajs-2794	107	53	19.17	19.17	NUM
iajs-2794	107	54	950	950	NUM
iajs-2794	107	55	19.2665	19.2665	NUM
iajs-2794	107	56	1000	1000	NUM
iajs-2794	107	57	19.3224	19.3224	NUM
iajs-2794	107	58	19.28	19.28	NUM
iajs-2794	107	59	and	and	CCONJ
iajs-2794	107	60	the	the	DET
iajs-2794	107	61	corresponding	corresponding	ADJ
iajs-2794	107	62	temperatures	temperature	NOUN
iajs-2794	107	63	2f2represents	2f2represents	NUM
iajs-2794	107	64	the	the	DET
iajs-2794	107	65	heat	heat	NOUN
iajs-2794	107	66	capacity	capacity	NOUN
iajs-2794	107	67	of	of	ADP
iajs-2794	107	68	s	s	PROPN
iajs-2794	107	69	.4table	.4table	PROPN
iajs-2794	107	70	ibn	ibn	PROPN
iajs-2794	107	71	al	al	PROPN
iajs-2794	107	72	-	-	PUNCT
iajs-2794	107	73	haitham	haitham	PROPN
iajs-2794	107	74	jour	jour	X
iajs-2794	107	75	.	.	PROPN
iajs-2794	108	1	for	for	ADP
iajs-2794	108	2	pure	pure	ADJ
iajs-2794	108	3	&	&	CCONJ
iajs-2794	108	4	appl	appl	PROPN
iajs-2794	108	5	.	.	PUNCT
iajs-2794	109	1	sci	sci	PROPN
iajs-2794	109	2	.	.	PROPN
iajs-2794	110	1	53	53	NUM
iajs-2794	110	2	(	(	PUNCT
iajs-2794	110	3	1)2022	1)2022	NUM
iajs-2794	110	4	23	23	NUM
iajs-2794	110	5	figure	figure	NOUN
iajs-2794	110	6	5	5	NUM
iajs-2794	110	7	.	.	PUNCT
iajs-2794	111	1	the	the	DET
iajs-2794	111	2	graphical	graphical	ADJ
iajs-2794	111	3	relationship	relationship	NOUN
iajs-2794	111	4	between	between	ADP
iajs-2794	111	5	the	the	DET
iajs-2794	111	6	enthalpy	enthalpy	NOUN
iajs-2794	111	7	of	of	ADP
iajs-2794	111	8	s2f2	s2f2	PROPN
iajs-2794	111	9	and	and	CCONJ
iajs-2794	111	10	the	the	DET
iajs-2794	111	11	temperature	temperature	NOUN
iajs-2794	111	12	temp	temp	NOUN
iajs-2794	111	13	(	(	PUNCT
iajs-2794	111	14	k	k	NOUN
iajs-2794	111	15	)	)	PUNCT
iajs-2794	111	16	enthalpy	enthalpy	NOUN
iajs-2794	111	17	(	(	PUNCT
iajs-2794	111	18	kcal	kcal	PROPN
iajs-2794	111	19	/	/	SYM
iajs-2794	111	20	mol	mol	NOUN
iajs-2794	111	21	)	)	PUNCT
iajs-2794	111	22	cal	cal	NOUN
iajs-2794	111	23	.	.	PUNCT
iajs-2794	112	1	(	(	PUNCT
iajs-2794	112	2	δho	δho	PROPN
iajs-2794	112	3	)	)	PUNCT
iajs-2794	112	4	cal	cal	NOUN
iajs-2794	112	5	.	.	PUNCT
iajs-2794	113	1	(	(	PUNCT
iajs-2794	113	2	δho	δho	NOUN
iajs-2794	113	3	)	)	PUNCT
iajs-2794	113	4	exp	exp	NOUN
iajs-2794	113	5	.	.	NOUN
iajs-2794	113	6	100	100	NUM
iajs-2794	113	7	0.9835	0.9835	NUM
iajs-2794	113	8	-2.779	-2.779	PUNCT
iajs-2794	113	9	150	150	NUM
iajs-2794	113	10	1.6056	1.6056	NUM
iajs-2794	113	11	-2.157	-2.157	ADP
iajs-2794	113	12	200	200	NUM
iajs-2794	113	13	2.2844	2.2844	NUM
iajs-2794	113	14	-1.478	-1.478	NUM
iajs-2794	113	15	250	250	NUM
iajs-2794	113	16	3.0170	3.0170	NUM
iajs-2794	113	17	-0.746	-0.746	PUNCT
iajs-2794	113	18	298	298	NUM
iajs-2794	114	1	3.7634	3.7634	NUM
iajs-2794	114	2	0	0	NUM
iajs-2794	114	3	0	0	NUM
iajs-2794	114	4	300	300	NUM
iajs-2794	114	5	3.7953	3.7953	NUM
iajs-2794	114	6	0.032	0.032	NUM
iajs-2794	114	7	0.034	0.034	NUM
iajs-2794	114	8	350	350	NUM
iajs-2794	114	9	4.6119	4.6119	NUM
iajs-2794	114	10	0.848	0.848	NUM
iajs-2794	114	11	400	400	NUM
iajs-2794	114	12	5.4561	5.4561	NUM
iajs-2794	114	13	1.693	1.693	NUM
iajs-2794	114	14	1.698	1.698	NUM
iajs-2794	114	15	450	450	NUM
iajs-2794	114	16	6.3307	6.3307	NUM
iajs-2794	114	17	2.567	2.567	NUM
iajs-2794	114	18	500	500	NUM
iajs-2794	114	19	7.2216	7.2216	NUM
iajs-2794	114	20	3.458	3.458	NUM
iajs-2794	114	21	3.47	3.47	NUM
iajs-2794	114	22	550	550	NUM
iajs-2794	114	23	8.1278	8.1278	NUM
iajs-2794	114	24	4.364	4.364	NUM
iajs-2794	114	25	600	600	NUM
iajs-2794	114	26	9.0464	9.0464	NUM
iajs-2794	114	27	5.283	5.283	NUM
iajs-2794	114	28	5.31	5.31	NUM
iajs-2794	114	29	650	650	NUM
iajs-2794	114	30	9.9750	9.9750	NUM
iajs-2794	114	31	6.211	6.211	NUM
iajs-2794	114	32	700	700	NUM
iajs-2794	114	33	10.911	10.911	NUM
iajs-2794	114	34	7.148	7.148	NUM
iajs-2794	114	35	7.18	7.18	NUM
iajs-2794	114	36	750	750	NUM
iajs-2794	114	37	11.855	11.855	NUM
iajs-2794	114	38	8.091	8.091	NUM
iajs-2794	114	39	800	800	NUM
iajs-2794	114	40	12.805	12.805	NUM
iajs-2794	114	41	9.042	9.042	NUM
iajs-2794	114	42	9.07	9.07	NUM
iajs-2794	114	43	850	850	NUM
iajs-2794	114	44	13.759	13.759	NUM
iajs-2794	114	45	9.995	9.995	NUM
iajs-2794	114	46	900	900	NUM
iajs-2794	114	47	14.717	14.717	NUM
iajs-2794	114	48	10.95	10.95	NUM
iajs-2794	114	49	10.98	10.98	NUM
iajs-2794	114	50	950	950	NUM
iajs-2794	114	51	15.679	15.679	NUM
iajs-2794	114	52	11.91	11.91	NUM
iajs-2794	114	53	1000	1000	NUM
iajs-2794	114	54	16.643	16.643	NUM
iajs-2794	114	55	12.88	12.88	NUM
iajs-2794	114	56	12.91	12.91	NUM
iajs-2794	114	57	and	and	CCONJ
iajs-2794	114	58	the	the	DET
iajs-2794	114	59	corresponding	corresponding	ADJ
iajs-2794	114	60	temperatures	temperature	NOUN
iajs-2794	114	61	and	and	CCONJ
iajs-2794	114	62	2f2of	2f2of	NUM
iajs-2794	114	63	sthe	sthe	ADJ
iajs-2794	114	64	enthalpy	enthalpy	NOUN
iajs-2794	114	65	values	value	NOUN
iajs-2794	114	66	.5table	.5table	PUNCT
iajs-2794	114	67	the	the	DET
iajs-2794	114	68	amount	amount	NOUN
iajs-2794	114	69	of	of	ADP
iajs-2794	114	70	change	change	NOUN
iajs-2794	114	71	in	in	ADP
iajs-2794	114	72	enthalpy	enthalpy	NOUN
iajs-2794	114	73	(	(	PUNCT
iajs-2794	114	74	ho	ho	PROPN
iajs-2794	114	75	)	)	PUNCT
iajs-2794	114	76	ibn	ibn	PROPN
iajs-2794	114	77	al	al	PROPN
iajs-2794	114	78	-	-	PUNCT
iajs-2794	114	79	haitham	haitham	PROPN
iajs-2794	114	80	jour	jour	X
iajs-2794	114	81	.	.	PROPN
iajs-2794	114	82	for	for	ADP
iajs-2794	114	83	pure	pure	ADJ
iajs-2794	114	84	&	&	CCONJ
iajs-2794	114	85	appl	appl	PROPN
iajs-2794	114	86	.	.	PUNCT
iajs-2794	115	1	sci	sci	PROPN
iajs-2794	115	2	.	.	PROPN
iajs-2794	116	1	53	53	NUM
iajs-2794	116	2	(	(	PUNCT
iajs-2794	116	3	1)2022	1)2022	PROPN
iajs-2794	116	4	24	24	NUM
iajs-2794	116	5	-4	-4	INTJ
iajs-2794	116	6	-2	-2	NOUN
iajs-2794	116	7	0	0	NUM
iajs-2794	116	8	2	2	NUM
iajs-2794	116	9	4	4	NUM
iajs-2794	116	10	6	6	NUM
iajs-2794	116	11	8	8	NUM
iajs-2794	116	12	10	10	NUM
iajs-2794	116	13	12	12	NUM
iajs-2794	116	14	14	14	NUM
iajs-2794	116	15	0	0	NUM
iajs-2794	116	16	200	200	NUM
iajs-2794	116	17	400	400	NUM
iajs-2794	116	18	600	600	NUM
iajs-2794	116	19	800	800	NUM
iajs-2794	116	20	1000	1000	NUM
iajs-2794	116	21	1200	1200	NUM
iajs-2794	116	22	c	c	NOUN
iajs-2794	116	23	h	h	NOUN
iajs-2794	116	24	an	an	DET
iajs-2794	116	25	ge	ge	PROPN
iajs-2794	116	26	in	in	ADP
iajs-2794	116	27	e	e	PROPN
iajs-2794	116	28	n	n	CCONJ
iajs-2794	116	29	th	th	X
iajs-2794	116	30	al	al	PROPN
iajs-2794	116	31	py	py	PROPN
iajs-2794	116	32	(	(	PUNCT
iajs-2794	116	33	k	k	PROPN
iajs-2794	116	34	ca	can	AUX
iajs-2794	116	35	l/	l/	NOUN
iajs-2794	116	36	m	m	PROPN
iajs-2794	116	37	o	o	NOUN
iajs-2794	116	38	l	l	NOUN
iajs-2794	116	39	)	)	PUNCT
iajs-2794	116	40	temp.(k	temp.(k	NOUN
iajs-2794	116	41	)	)	PUNCT
iajs-2794	116	42	cal	cal	NOUN
iajs-2794	116	43	.	.	PUNCT
iajs-2794	117	1	exp	exp	PROPN
iajs-2794	117	2	.	.	PUNCT
iajs-2794	117	3	figure	figure	NOUN
iajs-2794	117	4	6	6	NUM
iajs-2794	117	5	.	.	PUNCT
iajs-2794	118	1	the	the	DET
iajs-2794	118	2	graphical	graphical	ADJ
iajs-2794	118	3	relationship	relationship	NOUN
iajs-2794	118	4	between	between	ADP
iajs-2794	118	5	the	the	DET
iajs-2794	118	6	change	change	NOUN
iajs-2794	118	7	in	in	ADP
iajs-2794	118	8	enthalpy	enthalpy	NOUN
iajs-2794	118	9	and	and	CCONJ
iajs-2794	118	10	temperature	temperature	NOUN
iajs-2794	118	11	for	for	ADP
iajs-2794	118	12	the	the	DET
iajs-2794	118	13	two	two	NUM
iajs-2794	118	14	experimental	experimental	ADJ
iajs-2794	118	15	and	and	CCONJ
iajs-2794	118	16	practical	practical	ADJ
iajs-2794	118	17	values	value	NOUN
iajs-2794	118	18	3.5	3.5	NUM
iajs-2794	118	19	.	.	PUNCT
iajs-2794	119	1	calculation	calculation	NOUN
iajs-2794	119	2	of	of	ADP
iajs-2794	119	3	the	the	DET
iajs-2794	119	4	gibbs	gibbs	PROPN
iajs-2794	119	5	free	free	ADJ
iajs-2794	119	6	energy	energy	NOUN
iajs-2794	119	7	(	(	PUNCT
iajs-2794	119	8	s2f2	s2f2	NOUN
iajs-2794	119	9	)	)	PUNCT
iajs-2794	119	10	molecule	molecule	NOUN
iajs-2794	119	11	after	after	ADP
iajs-2794	119	12	calculating	calculate	VERB
iajs-2794	119	13	the	the	DET
iajs-2794	119	14	enthalpy	enthalpy	NOUN
iajs-2794	119	15	and	and	CCONJ
iajs-2794	119	16	entropy	entropy	NOUN
iajs-2794	119	17	of	of	ADP
iajs-2794	119	18	the	the	DET
iajs-2794	119	19	s2f2	s2f2	PROPN
iajs-2794	119	20	molecule	molecule	NOUN
iajs-2794	119	21	,	,	PUNCT
iajs-2794	119	22	and	and	CCONJ
iajs-2794	119	23	for	for	ADP
iajs-2794	119	24	different	different	ADJ
iajs-2794	119	25	degrees	degree	NOUN
iajs-2794	119	26	of	of	ADP
iajs-2794	119	27	temperature	temperature	NOUN
iajs-2794	119	28	,	,	PUNCT
iajs-2794	119	29	they	they	PRON
iajs-2794	119	30	were	be	AUX
iajs-2794	119	31	linked	link	VERB
iajs-2794	119	32	to	to	PART
iajs-2794	119	33	compute	compute	VERB
iajs-2794	119	34	an	an	DET
iajs-2794	119	35	important	important	ADJ
iajs-2794	119	36	function	function	NOUN
iajs-2794	119	37	through	through	ADP
iajs-2794	119	38	which	which	PRON
iajs-2794	119	39	we	we	PRON
iajs-2794	119	40	know	know	VERB
iajs-2794	119	41	whether	whether	SCONJ
iajs-2794	119	42	the	the	DET
iajs-2794	119	43	reaction	reaction	NOUN
iajs-2794	119	44	takes	take	VERB
iajs-2794	119	45	place	place	NOUN
iajs-2794	119	46	automatically	automatically	ADV
iajs-2794	119	47	or	or	CCONJ
iajs-2794	119	48	not	not	PART
iajs-2794	119	49	,	,	PUNCT
iajs-2794	119	50	which	which	PRON
iajs-2794	119	51	is	be	AUX
iajs-2794	119	52	the	the	DET
iajs-2794	119	53	gibbs	gibbs	PROPN
iajs-2794	119	54	free	free	ADJ
iajs-2794	119	55	energy	energy	NOUN
iajs-2794	119	56	symbolized	symbolize	VERB
iajs-2794	119	57	by	by	ADP
iajs-2794	119	58	the	the	DET
iajs-2794	119	59	symbol	symbol	NOUN
iajs-2794	119	60	g	g	NOUN
iajs-2794	119	61	and	and	CCONJ
iajs-2794	119	62	is	be	AUX
iajs-2794	119	63	equal	equal	ADJ
iajs-2794	119	64	to	to	ADP
iajs-2794	119	65	:	:	PUNCT
iajs-2794	119	66	(	(	PUNCT
iajs-2794	119	67	g	g	NOUN
iajs-2794	119	68	=	=	SYM
iajs-2794	119	69	h	h	NOUN
iajs-2794	119	70	-	-	PUNCT
iajs-2794	119	71	ts	ts	NOUN
iajs-2794	119	72	)	)	PUNCT
iajs-2794	119	73	and	and	CCONJ
iajs-2794	119	74	therefore	therefore	ADV
iajs-2794	119	75	the	the	DET
iajs-2794	119	76	amount	amount	NOUN
iajs-2794	119	77	of	of	ADP
iajs-2794	119	78	change	change	NOUN
iajs-2794	119	79	in	in	ADP
iajs-2794	119	80	gibbs	gibbs	PROPN
iajs-2794	119	81	free	free	ADJ
iajs-2794	119	82	energy	energy	NOUN
iajs-2794	119	83	equal	equal	ADJ
iajs-2794	119	84	to	to	ADP
iajs-2794	119	85	:	:	PUNCT
iajs-2794	119	86	(	(	PUNCT
iajs-2794	119	87	δg	δg	NOUN
iajs-2794	119	88	=	=	PUNCT
iajs-2794	119	89	δh	δh	NOUN
iajs-2794	119	90	-	-	PROPN
iajs-2794	119	91	tδs	tδs	NOUN
iajs-2794	119	92	)	)	PUNCT
iajs-2794	119	93	.	.	PUNCT
iajs-2794	120	1	the	the	DET
iajs-2794	120	2	gibbs	gibbs	PROPN
iajs-2794	120	3	free	free	ADJ
iajs-2794	120	4	energy	energy	NOUN
iajs-2794	120	5	of	of	ADP
iajs-2794	120	6	the	the	DET
iajs-2794	120	7	molecule	molecule	NOUN
iajs-2794	120	8	was	be	AUX
iajs-2794	120	9	calculated	calculate	VERB
iajs-2794	120	10	for	for	ADP
iajs-2794	120	11	different	different	ADJ
iajs-2794	120	12	temperature	temperature	NOUN
iajs-2794	120	13	values	value	NOUN
iajs-2794	120	14	starting	start	VERB
iajs-2794	120	15	from	from	ADP
iajs-2794	120	16	100	100	NUM
iajs-2794	120	17	k	k	NOUN
iajs-2794	120	18	up	up	ADP
iajs-2794	120	19	to	to	ADP
iajs-2794	120	20	1000k	1000k	NUM
iajs-2794	120	21	,	,	PUNCT
iajs-2794	120	22	and	and	CCONJ
iajs-2794	120	23	the	the	DET
iajs-2794	120	24	change	change	NOUN
iajs-2794	120	25	was	be	AUX
iajs-2794	120	26	calculated	calculate	VERB
iajs-2794	120	27	for	for	ADP
iajs-2794	120	28	it	it	PRON
iajs-2794	120	29	.	.	PUNCT
iajs-2794	121	1	the	the	DET
iajs-2794	121	2	practical	practical	ADJ
iajs-2794	121	3	value	value	NOUN
iajs-2794	121	4	was	be	AUX
iajs-2794	121	5	compared	compare	VERB
iajs-2794	121	6	with	with	ADP
iajs-2794	121	7	the	the	DET
iajs-2794	121	8	experimental	experimental	ADJ
iajs-2794	121	9	value	value	NOUN
iajs-2794	121	10	,	,	PUNCT
iajs-2794	121	11	and	and	CCONJ
iajs-2794	121	12	these	these	DET
iajs-2794	121	13	values	value	NOUN
iajs-2794	121	14	were	be	AUX
iajs-2794	121	15	close	close	ADJ
iajs-2794	121	16	to	to	ADP
iajs-2794	121	17	each	each	DET
iajs-2794	121	18	other	other	ADJ
iajs-2794	121	19	,	,	PUNCT
iajs-2794	121	20	as	as	ADP
iajs-2794	121	21	in	in	ADP
iajs-2794	121	22	table	table	NOUN
iajs-2794	121	23	(	(	PUNCT
iajs-2794	121	24	6	6	NUM
iajs-2794	121	25	)	)	PUNCT
iajs-2794	121	26	.	.	PUNCT
iajs-2794	122	1	as	as	ADP
iajs-2794	122	2	for	for	ADP
iajs-2794	122	3	the	the	DET
iajs-2794	122	4	energy	energy	NOUN
iajs-2794	122	5	value	value	NOUN
iajs-2794	122	6	of	of	ADP
iajs-2794	122	7	gibbs	gibbs	PROPN
iajs-2794	122	8	at	at	ADP
iajs-2794	122	9	the	the	DET
iajs-2794	122	10	standard	standard	ADJ
iajs-2794	122	11	temperature	temperature	NOUN
iajs-2794	122	12	(	(	PUNCT
iajs-2794	122	13	-19567.5	-19567.5	NOUN
iajs-2794	122	14	kcal	kcal	PROPN
iajs-2794	122	15	/	/	SYM
iajs-2794	122	16	mol	mol	NOUN
iajs-2794	122	17	)	)	PUNCT
iajs-2794	122	18	.	.	PUNCT
iajs-2794	123	1	it	it	PRON
iajs-2794	123	2	noticed	notice	VERB
iajs-2794	123	3	through	through	ADP
iajs-2794	123	4	figure	figure	NOUN
iajs-2794	123	5	7	7	NUM
iajs-2794	123	6	that	that	SCONJ
iajs-2794	123	7	the	the	DET
iajs-2794	123	8	relationship	relationship	NOUN
iajs-2794	123	9	between	between	ADP
iajs-2794	123	10	free	free	ADJ
iajs-2794	123	11	gibbs	gibbs	PROPN
iajs-2794	123	12	energy	energy	NOUN
iajs-2794	123	13	and	and	CCONJ
iajs-2794	123	14	temperature	temperature	NOUN
iajs-2794	123	15	is	be	AUX
iajs-2794	123	16	a	a	DET
iajs-2794	123	17	stable	stable	ADJ
iajs-2794	123	18	linear	linear	ADJ
iajs-2794	123	19	inverse	inverse	NOUN
iajs-2794	123	20	relationship	relationship	NOUN
iajs-2794	123	21	,	,	PUNCT
iajs-2794	123	22	as	as	SCONJ
iajs-2794	123	23	gibbs	gibbs	PROPN
iajs-2794	123	24	energy	energy	NOUN
iajs-2794	123	25	decreases	decrease	VERB
iajs-2794	123	26	with	with	ADP
iajs-2794	123	27	increasing	increase	VERB
iajs-2794	123	28	temperature	temperature	NOUN
iajs-2794	123	29	.	.	PUNCT
iajs-2794	124	1	we	we	PRON
iajs-2794	124	2	also	also	ADV
iajs-2794	124	3	note	note	VERB
iajs-2794	124	4	from	from	ADP
iajs-2794	124	5	figure	figure	NOUN
iajs-2794	124	6	8	8	NUM
iajs-2794	124	7	that	that	SCONJ
iajs-2794	124	8	the	the	DET
iajs-2794	124	9	relationship	relationship	NOUN
iajs-2794	124	10	between	between	ADP
iajs-2794	124	11	the	the	DET
iajs-2794	124	12	change	change	NOUN
iajs-2794	124	13	in	in	ADP
iajs-2794	124	14	the	the	DET
iajs-2794	124	15	free	free	ADJ
iajs-2794	124	16	energy	energy	NOUN
iajs-2794	124	17	of	of	ADP
iajs-2794	124	18	gypsum	gypsum	NOUN
iajs-2794	124	19	(	(	PUNCT
iajs-2794	124	20	δg	δg	NOUN
iajs-2794	124	21	)	)	PUNCT
iajs-2794	124	22	and	and	CCONJ
iajs-2794	124	23	the	the	DET
iajs-2794	124	24	temperature	temperature	NOUN
iajs-2794	124	25	is	be	AUX
iajs-2794	124	26	also	also	ADV
iajs-2794	124	27	a	a	DET
iajs-2794	124	28	linear	linear	ADJ
iajs-2794	124	29	inverse	inverse	NOUN
iajs-2794	124	30	relationship	relationship	NOUN
iajs-2794	124	31	,	,	PUNCT
iajs-2794	124	32	and	and	CCONJ
iajs-2794	124	33	we	we	PRON
iajs-2794	124	34	also	also	ADV
iajs-2794	124	35	notice	notice	VERB
iajs-2794	124	36	a	a	DET
iajs-2794	124	37	great	great	ADJ
iajs-2794	124	38	convergence	convergence	NOUN
iajs-2794	124	39	between	between	ADP
iajs-2794	124	40	the	the	DET
iajs-2794	124	41	practical	practical	ADJ
iajs-2794	124	42	and	and	CCONJ
iajs-2794	124	43	experimental	experimental	ADJ
iajs-2794	124	44	values	value	NOUN
iajs-2794	124	45	of	of	ADP
iajs-2794	124	46	the	the	DET
iajs-2794	124	47	amount	amount	NOUN
iajs-2794	124	48	of	of	ADP
iajs-2794	124	49	change	change	NOUN
iajs-2794	124	50	in	in	ADP
iajs-2794	124	51	the	the	DET
iajs-2794	124	52	energy	energy	NOUN
iajs-2794	124	53	of	of	ADP
iajs-2794	124	54	gibbs	gibbs	PROPN
iajs-2794	125	1	[	[	X
iajs-2794	125	2	9,10	9,10	NUM
iajs-2794	125	3	]	]	X
iajs-2794	125	4	.	.	PUNCT
iajs-2794	126	1	temp	temp	NOUN
iajs-2794	126	2	(	(	PUNCT
iajs-2794	126	3	k	k	NOUN
iajs-2794	126	4	)	)	PUNCT
iajs-2794	126	5	g.f.e	g.f.e	NOUN
iajs-2794	126	6	.	.	PUNCT
iajs-2794	127	1	(	(	PUNCT
iajs-2794	127	2	kcal	kcal	PROPN
iajs-2794	127	3	/	/	SYM
iajs-2794	127	4	mol	mol	NOUN
iajs-2794	127	5	)	)	PUNCT
iajs-2794	127	6	(	(	PUNCT
iajs-2794	127	7	δgo	δgo	NOUN
iajs-2794	127	8	)	)	PUNCT
iajs-2794	127	9	cal	cal	NOUN
iajs-2794	127	10	.	.	PUNCT
iajs-2794	128	1	(	(	PUNCT
iajs-2794	128	2	δgo	δgo	NOUN
iajs-2794	128	3	)	)	PUNCT
iajs-2794	128	4	exp	exp	NOUN
iajs-2794	128	5	.	.	PROPN
iajs-2794	128	6	100	100	NUM
iajs-2794	129	1	-5353.74	-5353.74	NUM
iajs-2794	129	2	1489	1489	NUM
iajs-2794	129	3	150	150	NUM
iajs-2794	129	4	-8654.40	-8654.40	PROPN
iajs-2794	129	5	1481	1481	NUM
iajs-2794	129	6	200	200	NUM
iajs-2794	129	7	-12175.6	-12175.6	SYM
iajs-2794	129	8	1196	1196	NUM
iajs-2794	129	9	250	250	NUM
iajs-2794	129	10	-15873.7	-15873.7	NOUN
iajs-2794	129	11	681	681	NUM
iajs-2794	129	12	298	298	NUM
iajs-2794	130	1	-19567.5	-19567.5	NOUN
iajs-2794	130	2	0	0	NUM
iajs-2794	130	3	0	0	NUM
iajs-2794	130	4	300	300	NUM
iajs-2794	130	5	-19724.2	-19724.2	NOUN
iajs-2794	130	6	-32.0	-32.0	NOUN
iajs-2794	130	7	-32.9	-32.9	NUM
iajs-2794	130	8	350	350	NUM
iajs-2794	130	9	-23708.0	-23708.0	INTJ
iajs-2794	130	10	-874	-874	NUM
iajs-2794	130	11	400	400	NUM
iajs-2794	130	12	-27814.1	-27814.1	NOUN
iajs-2794	130	13	-1951	-1951	ADJ
iajs-2794	131	1	-1954	-1954	ADP
iajs-2794	131	2	450	450	NUM
iajs-2794	131	3	-32021.9	-32021.9	NOUN
iajs-2794	131	4	-3115	-3115	PROPN
iajs-2794	131	5	500	500	NUM
iajs-2794	131	6	-36330.7	-36330.7	NOUN
iajs-2794	131	7	-4403	-4403	NOUN
iajs-2794	131	8	-4421	-4421	ADP
iajs-2794	132	1	550	550	NUM
iajs-2794	132	2	-40729.6	-40729.6	ADP
iajs-2794	132	3	-5792	-5792	PROPN
iajs-2794	132	4	600	600	NUM
iajs-2794	132	5	-45211.5	-45211.5	PROPN
iajs-2794	132	6	-7277	-7277	PROPN
iajs-2794	133	1	-7308	-7308	ADP
iajs-2794	133	2	650	650	NUM
iajs-2794	133	3	-49770.5	-49770.5	VERB
iajs-2794	133	4	-8846	-8846	PROPN
iajs-2794	133	5	700	700	NUM
iajs-2794	133	6	-54401.2	-54401.2	NOUN
iajs-2794	133	7	-10501	-10501	PROPN
iajs-2794	133	8	10548	10548	NUM
iajs-2794	133	9	750	750	NUM
iajs-2794	133	10	-59099.2	-59099.2	NOUN
iajs-2794	133	11	-12224	-12224	NOUN
iajs-2794	133	12	800	800	NUM
iajs-2794	133	13	-63860.4	-63860.4	PUNCT
iajs-2794	133	14	-14027	-14027	NOUN
iajs-2794	133	15	-14078	-14078	PROPN
iajs-2794	133	16	850	850	NUM
iajs-2794	133	17	-68681.0	-68681.0	SYM
iajs-2794	133	18	-15876	-15876	NOUN
iajs-2794	133	19	900	900	NUM
iajs-2794	133	20	--73558.0	--73558.0	INTJ
iajs-2794	133	21	-17802	-17802	NOUN
iajs-2794	133	22	-17867	-17867	PRON
iajs-2794	133	23	table	table	NOUN
iajs-2794	133	24	6	6	NUM
iajs-2794	133	25	.	.	PUNCT
iajs-2794	133	26	free	free	PROPN
iajs-2794	133	27	gibbs	gibbs	PROPN
iajs-2794	133	28	energy	energy	NOUN
iajs-2794	133	29	values	value	NOUN
iajs-2794	133	30	and	and	CCONJ
iajs-2794	133	31	thecorresponding	thecorresponde	VERB
iajs-2794	133	32	temperature	temperature	NOUN
iajs-2794	133	33	and	and	CCONJ
iajs-2794	133	34	the	the	DET
iajs-2794	133	35	amount	amount	NOUN
iajs-2794	133	36	of	of	ADP
iajs-2794	133	37	change	change	NOUN
iajs-2794	133	38	in	in	ADP
iajs-2794	133	39	free	free	ADJ
iajs-2794	133	40	energy	energy	NOUN
iajs-2794	133	41	ibn	ibn	PROPN
iajs-2794	133	42	al	al	PROPN
iajs-2794	133	43	-	-	PUNCT
iajs-2794	133	44	haitham	haitham	PROPN
iajs-2794	133	45	jour	jour	X
iajs-2794	133	46	.	.	PROPN
iajs-2794	133	47	for	for	ADP
iajs-2794	133	48	pure	pure	ADJ
iajs-2794	133	49	&	&	CCONJ
iajs-2794	133	50	appl	appl	PROPN
iajs-2794	133	51	.	.	PUNCT
iajs-2794	134	1	sci	sci	PROPN
iajs-2794	134	2	.	.	PROPN
iajs-2794	135	1	53	53	NUM
iajs-2794	135	2	(	(	PUNCT
iajs-2794	135	3	1)2022	1)2022	PROPN
iajs-2794	135	4	25	25	NUM
iajs-2794	135	5	-25000	-25000	NUM
iajs-2794	135	6	-20000	-20000	INTJ
iajs-2794	136	1	-15000	-15000	NUM
iajs-2794	136	2	-10000	-10000	NOUN
iajs-2794	137	1	-5000	-5000	NOUN
iajs-2794	137	2	0	0	NUM
iajs-2794	138	1	5000	5000	NUM
iajs-2794	138	2	0	0	NUM
iajs-2794	139	1	200	200	NUM
iajs-2794	139	2	400	400	NUM
iajs-2794	139	3	600	600	NUM
iajs-2794	139	4	800	800	NUM
iajs-2794	139	5	1000	1000	NUM
iajs-2794	139	6	1200	1200	NUM
iajs-2794	139	7	c	c	NOUN
iajs-2794	139	8	h	h	NOUN
iajs-2794	139	9	a	a	PRON
iajs-2794	139	10	n	n	CCONJ
iajs-2794	139	11	g	g	NOUN
iajs-2794	139	12	e	e	NOUN
iajs-2794	139	13	in	in	ADP
iajs-2794	139	14	g	g	PROPN
iajs-2794	139	15	.f	.f	PROPN
iajs-2794	139	16	.e	.e	PROPN
iajs-2794	139	17	.	.	PUNCT
iajs-2794	140	1	(	(	PUNCT
iajs-2794	140	2	k	k	NOUN
iajs-2794	140	3	ca	can	AUX
iajs-2794	140	4	l/	l/	NOUN
iajs-2794	140	5	m	m	PROPN
iajs-2794	140	6	o	o	NOUN
iajs-2794	140	7	l	l	NOUN
iajs-2794	140	8	)	)	PUNCT
iajs-2794	140	9	temp.(k	temp.(k	NOUN
iajs-2794	140	10	)	)	PUNCT
iajs-2794	140	11	cal	cal	NOUN
iajs-2794	140	12	.	.	PUNCT
iajs-2794	141	1	exp	exp	PROPN
iajs-2794	141	2	.	.	PUNCT
iajs-2794	141	3	figure	figure	NOUN
iajs-2794	141	4	8	8	NUM
iajs-2794	141	5	.	.	PUNCT
iajs-2794	142	1	the	the	DET
iajs-2794	142	2	graphical	graphical	ADJ
iajs-2794	142	3	relationship	relationship	NOUN
iajs-2794	142	4	between	between	ADP
iajs-2794	142	5	the	the	DET
iajs-2794	142	6	change	change	NOUN
iajs-2794	142	7	in	in	ADP
iajs-2794	142	8	gibbs	gibbs	PROPN
iajs-2794	142	9	energy	energy	NOUN
iajs-2794	142	10	and	and	CCONJ
iajs-2794	142	11	the	the	DET
iajs-2794	142	12	experimental	experimental	ADJ
iajs-2794	142	13	and	and	CCONJ
iajs-2794	142	14	practical	practical	ADJ
iajs-2794	142	15	temperature	temperature	NOUN
iajs-2794	142	16	3.6	3.6	NUM
iajs-2794	142	17	.	.	PUNCT
iajs-2794	142	18	comparison	comparison	NOUN
iajs-2794	142	19	of	of	ADP
iajs-2794	142	20	semi	semi	ADJ
iajs-2794	142	21	-	-	ADJ
iajs-2794	142	22	empirical	empirical	ADJ
iajs-2794	142	23	methods	method	NOUN
iajs-2794	142	24	in	in	ADP
iajs-2794	142	25	calculating	calculate	VERB
iajs-2794	142	26	some	some	PRON
iajs-2794	142	27	of	of	ADP
iajs-2794	142	28	the	the	DET
iajs-2794	142	29	physical	physical	ADJ
iajs-2794	142	30	properties	property	NOUN
iajs-2794	142	31	of	of	ADP
iajs-2794	142	32	s2f2	s2f2	PROPN
iajs-2794	142	33	some	some	DET
iajs-2794	142	34	optical	optical	ADJ
iajs-2794	142	35	spectral	spectral	ADJ
iajs-2794	142	36	and	and	CCONJ
iajs-2794	142	37	thermal	thermal	ADJ
iajs-2794	142	38	properties	property	NOUN
iajs-2794	142	39	of	of	ADP
iajs-2794	142	40	s2f2	s2f2	PROPN
iajs-2794	142	41	have	have	AUX
iajs-2794	142	42	been	be	AUX
iajs-2794	142	43	calculated	calculate	VERB
iajs-2794	142	44	by	by	ADP
iajs-2794	142	45	various	various	ADJ
iajs-2794	142	46	methods	method	NOUN
iajs-2794	142	47	winmopac7.21	winmopac7.21	PROPN
iajs-2794	142	48	took	take	VERB
iajs-2794	142	49	these	these	DET
iajs-2794	142	50	calculations	calculation	NOUN
iajs-2794	142	51	when	when	SCONJ
iajs-2794	142	52	the	the	DET
iajs-2794	142	53	equilibrium	equilibrium	NOUN
iajs-2794	142	54	condition	condition	NOUN
iajs-2794	142	55	r	r	NOUN
iajs-2794	142	56	=	=	PUNCT
iajs-2794	142	57	req	req	NOUN
iajs-2794	142	58	(	(	PUNCT
iajs-2794	142	59	in	in	ADP
iajs-2794	142	60	the	the	DET
iajs-2794	142	61	stable	stable	ADJ
iajs-2794	142	62	shape	shape	NOUN
iajs-2794	142	63	of	of	ADP
iajs-2794	142	64	the	the	DET
iajs-2794	142	65	molecule	molecule	NOUN
iajs-2794	142	66	)	)	PUNCT
iajs-2794	142	67	is	be	AUX
iajs-2794	142	68	achieved	achieve	VERB
iajs-2794	142	69	,	,	PUNCT
iajs-2794	142	70	as	as	SCONJ
iajs-2794	142	71	shown	show	VERB
iajs-2794	142	72	in	in	ADP
iajs-2794	142	73	table	table	NOUN
iajs-2794	142	74	8	8	NUM
iajs-2794	142	75	.	.	X
iajs-2794	143	1	950	950	NUM
iajs-2794	143	2	-78488.3	-78488.3	PUNCT
iajs-2794	143	3	-19776	-19776	NOUN
iajs-2794	143	4	1000	1000	NUM
iajs-2794	143	5	-83469.3	-83469.3	NUM
iajs-2794	143	6	-21808	-21808	NOUN
iajs-2794	143	7	-21867	-21867	NOUN
iajs-2794	143	8	molecule	molecule	VERB
iajs-2794	143	9	2f2the	2f2the	DET
iajs-2794	143	10	graphical	graphical	ADJ
iajs-2794	143	11	relationship	relationship	NOUN
iajs-2794	143	12	between	between	ADP
iajs-2794	143	13	gibbs	gibbs	PROPN
iajs-2794	143	14	energy	energy	NOUN
iajs-2794	143	15	and	and	CCONJ
iajs-2794	143	16	temperature	temperature	NOUN
iajs-2794	143	17	of	of	ADP
iajs-2794	143	18	s	s	NOUN
iajs-2794	143	19	figure	figure	NOUN
iajs-2794	143	20	7	7	NUM
iajs-2794	143	21	.	.	PUNCT
iajs-2794	144	1	ibn	ibn	PROPN
iajs-2794	144	2	al	al	PROPN
iajs-2794	144	3	-	-	PUNCT
iajs-2794	144	4	haitham	haitham	PROPN
iajs-2794	144	5	jour	jour	X
iajs-2794	144	6	.	.	PROPN
iajs-2794	144	7	for	for	ADP
iajs-2794	144	8	pure	pure	ADJ
iajs-2794	144	9	&	&	CCONJ
iajs-2794	144	10	appl	appl	PROPN
iajs-2794	144	11	.	.	PUNCT
iajs-2794	145	1	sci	sci	PROPN
iajs-2794	145	2	.	.	PROPN
iajs-2794	146	1	53	53	NUM
iajs-2794	146	2	(	(	PUNCT
iajs-2794	146	3	1)2022	1)2022	NOUN
iajs-2794	146	4	26	26	NUM
iajs-2794	146	5	table	table	NOUN
iajs-2794	146	6	7	7	NUM
iajs-2794	146	7	.	.	PUNCT
iajs-2794	146	8	represents	represent	VERB
iajs-2794	146	9	the	the	DET
iajs-2794	146	10	calculation	calculation	NOUN
iajs-2794	146	11	of	of	ADP
iajs-2794	146	12	some	some	DET
iajs-2794	146	13	thermal	thermal	ADJ
iajs-2794	146	14	properties	property	NOUN
iajs-2794	146	15	of	of	ADP
iajs-2794	146	16	s2f2	s2f2	PROPN
iajs-2794	146	17	by	by	ADP
iajs-2794	146	18	different	different	ADJ
iajs-2794	146	19	semi	semi	ADJ
iajs-2794	146	20	-	-	ADJ
iajs-2794	146	21	empirical	empirical	ADJ
iajs-2794	146	22	methods	method	NOUN
iajs-2794	146	23	when	when	SCONJ
iajs-2794	146	24	the	the	DET
iajs-2794	146	25	equilibrium	equilibrium	NOUN
iajs-2794	146	26	condition	condition	NOUN
iajs-2794	146	27	r	r	NOUN
iajs-2794	146	28	=	=	PUNCT
iajs-2794	146	29	req	req	NOUN
iajs-2794	146	30	is	be	AUX
iajs-2794	146	31	achieved	achieve	VERB
iajs-2794	146	32	.	.	PUNCT
iajs-2794	147	1	mndo	mndo	PROPN
iajs-2794	147	2	mindo/3	mindo/3	NOUN
iajs-2794	147	3	mndo	mndo	NOUN
iajs-2794	147	4	-	-	PUNCT
iajs-2794	147	5	am1	am1	NOUN
iajs-2794	147	6	mndo	mndo	PROPN
iajs-2794	147	7	-	-	PUNCT
iajs-2794	147	8	pm3	pm3	PROPN
iajs-2794	147	9	physicalproperties	physicalpropertie	NOUN
iajs-2794	147	10	-41.26043	-41.26043	PUNCT
iajs-2794	147	11	-49.88321	-49.88321	NUM
iajs-2794	147	12	-46.80588	-46.80588	PUNCT
iajs-2794	147	13	-61.00164	-61.00164	PUNCT
iajs-2794	147	14	final	final	ADJ
iajs-2794	147	15	heat	heat	NOUN
iajs-2794	147	16	of	of	ADP
iajs-2794	147	17	formation	formation	NOUN
iajs-2794	147	18	(	(	PUNCT
iajs-2794	147	19	kcal	kcal	NOUN
iajs-2794	147	20	/	/	SYM
iajs-2794	147	21	mol	mol	NOUN
iajs-2794	147	22	)	)	PUNCT
iajs-2794	147	23	13	13	NUM
iajs-2794	147	24	13	13	NUM
iajs-2794	147	25	13	13	NUM
iajs-2794	147	26	13	13	NUM
iajs-2794	147	27	no.of	no.of	ADJ
iajs-2794	147	28	field	field	NOUN
iajs-2794	147	29	levels	level	VERB
iajs-2794	147	30	102.117	102.117	NUM
iajs-2794	147	31	102.117	102.117	NUM
iajs-2794	147	32	102.117	102.117	NUM
iajs-2794	147	33	102.117	102.117	NUM
iajs-2794	147	34	molecular	molecular	ADJ
iajs-2794	147	35	weight	weight	NOUN
iajs-2794	147	36	(	(	PUNCT
iajs-2794	147	37	amu	amu	PROPN
iajs-2794	147	38	)	)	PUNCT
iajs-2794	147	39	17.12569	17.12569	NUM
iajs-2794	147	40	16.01254	16.01254	NUM
iajs-2794	147	41	16.2458	16.2458	NUM
iajs-2794	147	42	15.9454	15.9454	NUM
iajs-2794	147	43	heat	heat	NOUN
iajs-2794	147	44	capacity	capacity	NOUN
iajs-2794	147	45	(	(	PUNCT
iajs-2794	147	46	cal	cal	PROPN
iajs-2794	147	47	/	/	SYM
iajs-2794	147	48	mol.k	mol.k	NOUN
iajs-2794	147	49	)	)	PUNCT
iajs-2794	147	50	at	at	ADP
iajs-2794	147	51	298	298	NUM
iajs-2794	147	52	kº	kº	PROPN
iajs-2794	147	53	3325.236	3325.236	NUM
iajs-2794	147	54	3486.245	3486.245	NUM
iajs-2794	147	55	3658.356	3658.356	NUM
iajs-2794	147	56	3763.433	3763.433	NUM
iajs-2794	147	57	enthalpy(cal	enthalpy(cal	NOUN
iajs-2794	147	58	/	/	SYM
iajs-2794	147	59	mol	mol	NOUN
iajs-2794	147	60	)	)	PUNCT
iajs-2794	147	61	at	at	ADP
iajs-2794	147	62	298	298	NUM
iajs-2794	147	63	kº	kº	NOUN
iajs-2794	147	64	77.6632	77.6632	NUM
iajs-2794	147	65	78.98542	78.98542	NUM
iajs-2794	147	66	79.02453	79.02453	NUM
iajs-2794	147	67	78.2916	78.2916	NUM
iajs-2794	147	68	entropy(cal	entropy(cal	NOUN
iajs-2794	147	69	/	/	SYM
iajs-2794	147	70	mol.k	mol.k	NOUN
iajs-2794	147	71	)	)	PUNCT
iajs-2794	147	72	at	at	ADP
iajs-2794	147	73	298	298	NUM
iajs-2794	147	74	kº	kº	ADJ
iajs-2794	147	75	4	4	NUM
iajs-2794	147	76	.	.	PUNCT
iajs-2794	147	77	conclusion	conclusion	NOUN
iajs-2794	147	78	by	by	ADP
iajs-2794	147	79	studying	study	VERB
iajs-2794	147	80	the	the	DET
iajs-2794	147	81	thermal	thermal	ADJ
iajs-2794	147	82	properties	property	NOUN
iajs-2794	147	83	of	of	ADP
iajs-2794	147	84	(	(	PUNCT
iajs-2794	147	85	s2f2	s2f2	NOUN
iajs-2794	147	86	)	)	PUNCT
iajs-2794	147	87	molecule	molecule	NOUN
iajs-2794	147	88	,	,	PUNCT
iajs-2794	147	89	the	the	DET
iajs-2794	147	90	following	follow	VERB
iajs-2794	147	91	could	could	AUX
iajs-2794	147	92	be	be	AUX
iajs-2794	147	93	concluded	conclude	VERB
iajs-2794	147	94	:	:	PUNCT
iajs-2794	148	1	1	1	X
iajs-2794	148	2	.	.	X
iajs-2794	148	3	the	the	DET
iajs-2794	148	4	temperature	temperature	NOUN
iajs-2794	148	5	of	of	ADP
iajs-2794	148	6	the	the	DET
iajs-2794	148	7	formation	formation	NOUN
iajs-2794	148	8	of	of	ADP
iajs-2794	148	9	the	the	DET
iajs-2794	148	10	molecule	molecule	NOUN
iajs-2794	148	11	was	be	AUX
iajs-2794	148	12	at	at	ADP
iajs-2794	148	13	(	(	PUNCT
iajs-2794	148	14	-61.00164cal	-61.00164cal	PROPN
iajs-2794	148	15	/	/	SYM
iajs-2794	148	16	mol	mol	NOUN
iajs-2794	148	17	)	)	PUNCT
iajs-2794	148	18	,	,	PUNCT
iajs-2794	148	19	and	and	CCONJ
iajs-2794	148	20	the	the	DET
iajs-2794	148	21	negative	negative	ADJ
iajs-2794	148	22	sign	sign	NOUN
iajs-2794	148	23	for	for	ADP
iajs-2794	148	24	the	the	DET
iajs-2794	148	25	amount	amount	NOUN
iajs-2794	148	26	of	of	ADP
iajs-2794	148	27	the	the	DET
iajs-2794	148	28	formation	formation	NOUN
iajs-2794	148	29	energy	energy	NOUN
iajs-2794	148	30	indicates	indicate	VERB
iajs-2794	148	31	that	that	SCONJ
iajs-2794	148	32	the	the	DET
iajs-2794	148	33	molecule	molecule	NOUN
iajs-2794	148	34	is	be	AUX
iajs-2794	148	35	exothermic	exothermic	ADJ
iajs-2794	148	36	.	.	PUNCT
iajs-2794	149	1	2	2	X
iajs-2794	149	2	.	.	X
iajs-2794	149	3	the	the	DET
iajs-2794	149	4	thermal	thermal	ADJ
iajs-2794	149	5	properties	property	NOUN
iajs-2794	149	6	increase	increase	VERB
iajs-2794	149	7	with	with	ADP
iajs-2794	149	8	the	the	DET
iajs-2794	149	9	increasing	increase	VERB
iajs-2794	149	10	complexity	complexity	NOUN
iajs-2794	149	11	of	of	ADP
iajs-2794	149	12	the	the	DET
iajs-2794	149	13	molecule	molecule	NOUN
iajs-2794	149	14	,	,	PUNCT
iajs-2794	149	15	so	so	CCONJ
iajs-2794	149	16	the	the	DET
iajs-2794	149	17	entropy	entropy	NOUN
iajs-2794	149	18	,	,	PUNCT
iajs-2794	149	19	heat	heat	NOUN
iajs-2794	149	20	capacity	capacity	NOUN
iajs-2794	149	21	,	,	PUNCT
iajs-2794	149	22	and	and	CCONJ
iajs-2794	149	23	difficulty	difficulty	NOUN
iajs-2794	149	24	of	of	ADP
iajs-2794	149	25	the	the	DET
iajs-2794	149	26	molecule	molecule	NOUN
iajs-2794	149	27	were	be	AUX
iajs-2794	149	28	,	,	PUNCT
iajs-2794	149	29	respectively	respectively	ADV
iajs-2794	149	30	,	,	PUNCT
iajs-2794	149	31	(	(	PUNCT
iajs-2794	149	32	78.2916cal	78.2916cal	NOUN
iajs-2794	149	33	/	/	SYM
iajs-2794	149	34	mol	mol	NOUN
iajs-2794	149	35	*	*	PUNCT
iajs-2794	149	36	k	k	NOUN
iajs-2794	149	37	)	)	PUNCT
iajs-2794	149	38	,	,	PUNCT
iajs-2794	149	39	(	(	PUNCT
iajs-2794	149	40	15.9454cal	15.9454cal	PROPN
iajs-2794	149	41	/	/	SYM
iajs-2794	149	42	mol	mol	PROPN
iajs-2794	149	43	*	*	PUNCT
iajs-2794	149	44	k	k	NOUN
iajs-2794	149	45	)	)	PUNCT
iajs-2794	149	46	,	,	PUNCT
iajs-2794	149	47	(	(	PUNCT
iajs-2794	149	48	3.7634cal	3.7634cal	NUM
iajs-2794	149	49	/	/	SYM
iajs-2794	149	50	mol	mol	NOUN
iajs-2794	149	51	)	)	PUNCT
iajs-2794	149	52	,	,	PUNCT
iajs-2794	149	53	respectively	respectively	ADV
iajs-2794	149	54	.	.	PUNCT
iajs-2794	150	1	3	3	X
iajs-2794	150	2	.	.	PUNCT
iajs-2794	150	3	to	to	PART
iajs-2794	150	4	find	find	VERB
iajs-2794	150	5	out	out	ADP
iajs-2794	150	6	the	the	DET
iajs-2794	150	7	extent	extent	NOUN
iajs-2794	150	8	of	of	ADP
iajs-2794	150	9	this	this	DET
iajs-2794	150	10	molecule	molecule	NOUN
iajs-2794	150	11	being	be	AUX
iajs-2794	150	12	more	more	ADV
iajs-2794	150	13	stable	stable	ADJ
iajs-2794	150	14	,	,	PUNCT
iajs-2794	150	15	one	one	PRON
iajs-2794	150	16	can	can	AUX
iajs-2794	150	17	observe	observe	VERB
iajs-2794	150	18	the	the	DET
iajs-2794	150	19	value	value	NOUN
iajs-2794	150	20	of	of	ADP
iajs-2794	150	21	gibbs	gibbs	PROPN
iajs-2794	150	22	energy	energy	NOUN
iajs-2794	150	23	(	(	PUNCT
iajs-2794	150	24	-19567.5cal	-19567.5cal	PROPN
iajs-2794	150	25	/	/	SYM
iajs-2794	150	26	mol	mol	NOUN
iajs-2794	150	27	)	)	PUNCT
iajs-2794	150	28	,	,	PUNCT
iajs-2794	150	29	through	through	ADP
iajs-2794	150	30	which	which	PRON
iajs-2794	150	31	it	it	PRON
iajs-2794	150	32	can	can	AUX
iajs-2794	150	33	be	be	AUX
iajs-2794	150	34	known	know	VERB
iajs-2794	150	35	that	that	SCONJ
iajs-2794	150	36	the	the	DET
iajs-2794	150	37	less	less	ADV
iajs-2794	150	38	negative	negative	ADJ
iajs-2794	150	39	particle	particle	NOUN
iajs-2794	150	40	is	be	AUX
iajs-2794	150	41	more	more	ADV
iajs-2794	150	42	stable	stable	ADJ
iajs-2794	150	43	.	.	PUNCT
iajs-2794	151	1	4	4	X
iajs-2794	151	2	.	.	X
iajs-2794	151	3	the	the	DET
iajs-2794	151	4	stable	stable	ADJ
iajs-2794	151	5	position	position	NOUN
iajs-2794	151	6	of	of	ADP
iajs-2794	151	7	(	(	PUNCT
iajs-2794	151	8	s2f2	s2f2	NOUN
iajs-2794	151	9	)	)	PUNCT
iajs-2794	151	10	molecule	molecule	NOUN
iajs-2794	151	11	makes	make	VERB
iajs-2794	151	12	it	it	PRON
iajs-2794	151	13	take	take	VERB
iajs-2794	151	14	the	the	DET
iajs-2794	151	15	shape	shape	NOUN
iajs-2794	151	16	of	of	ADP
iajs-2794	151	17	a	a	DET
iajs-2794	151	18	boat	boat	NOUN
iajs-2794	151	19	(	(	PUNCT
iajs-2794	151	20	boat	boat	NOUN
iajs-2794	151	21	)	)	PUNCT
iajs-2794	151	22	or	or	CCONJ
iajs-2794	151	23	the	the	DET
iajs-2794	151	24	shape	shape	NOUN
iajs-2794	151	25	of	of	ADP
iajs-2794	151	26	a	a	DET
iajs-2794	151	27	chair	chair	NOUN
iajs-2794	151	28	(	(	PUNCT
iajs-2794	151	29	chair	chair	NOUN
iajs-2794	151	30	)	)	PUNCT
iajs-2794	151	31	,	,	PUNCT
iajs-2794	151	32	as	as	SCONJ
iajs-2794	151	33	the	the	DET
iajs-2794	151	34	balanced	balanced	ADJ
iajs-2794	151	35	geometry	geometry	NOUN
iajs-2794	151	36	and	and	CCONJ
iajs-2794	151	37	spectral	spectral	ADJ
iajs-2794	151	38	and	and	CCONJ
iajs-2794	151	39	thermal	thermal	ADJ
iajs-2794	151	40	properties	property	NOUN
iajs-2794	151	41	of	of	ADP
iajs-2794	151	42	(	(	PUNCT
iajs-2794	151	43	s2f2	s2f2	NOUN
iajs-2794	151	44	)	)	PUNCT
iajs-2794	151	45	molecule	molecule	NOUN
iajs-2794	151	46	have	have	AUX
iajs-2794	151	47	been	be	AUX
iajs-2794	151	48	calculated	calculate	VERB
iajs-2794	151	49	as	as	SCONJ
iajs-2794	151	50	it	it	PRON
iajs-2794	151	51	is	be	AUX
iajs-2794	151	52	more	more	ADV
iajs-2794	151	53	stable	stable	ADJ
iajs-2794	151	54	than	than	ADP
iajs-2794	151	55	other	other	ADJ
iajs-2794	151	56	molecules	molecule	NOUN
iajs-2794	151	57	.	.	PUNCT
iajs-2794	152	1	references	reference	NOUN
iajs-2794	152	2	1	1	NUM
iajs-2794	152	3	.	.	PUNCT
iajs-2794	152	4	yun	yun	PROPN
iajs-2794	152	5	-	-	PUNCT
iajs-2794	152	6	bo	bo	PROPN
iajs-2794	152	7	duan	duan	PROPN
iajs-2794	152	8	,	,	PUNCT
iajs-2794	152	9	li	li	PROPN
iajs-2794	152	10	wang	wang	PROPN
iajs-2794	152	11	,	,	PUNCT
iajs-2794	152	12	kojiro	kojiro	PROPN
iajs-2794	152	13	takagi	takagi	PROPN
iajs-2794	152	14	,	,	PUNCT
iajs-2794	152	15	journal	journal	NOUN
iajs-2794	152	16	of	of	ADP
iajs-2794	152	17	molecular	molecular	ADJ
iajs-2794	152	18	spectroscopy	spectroscopy	NOUN
iajs-2794	152	19	,	,	PUNCT
iajs-2794	152	20	1999,193	1999,193	NUM
iajs-2794	152	21	,	,	PUNCT
iajs-2794	152	22	issue	issue	NOUN
iajs-2794	152	23	2	2	NUM
iajs-2794	152	24	,	,	PUNCT
iajs-2794	152	25	february	february	PROPN
iajs-2794	152	26	,	,	PUNCT
iajs-2794	152	27	418	418	NUM
iajs-2794	152	28	-	-	SYM
iajs-2794	152	29	433	433	NUM
iajs-2794	152	30	.	.	PUNCT
iajs-2794	153	1	2	2	X
iajs-2794	153	2	.	.	X
iajs-2794	153	3	dewar	dewar	PROPN
iajs-2794	153	4	m.j.s	m.j.s	NOUN
iajs-2794	153	5	.	.	PUNCT
iajs-2794	153	6	;	;	PUNCT
iajs-2794	153	7	ramsden	ramsden	PROPN
iajs-2794	153	8	c.a	c.a	PROPN
iajs-2794	153	9	.	.	PROPN
iajs-2794	153	10	,	,	PUNCT
iajs-2794	153	11	journal	journal	NOUN
iajs-2794	153	12	of	of	ADP
iajs-2794	153	13	the	the	DET
iajs-2794	153	14	chemical	chemical	NOUN
iajs-2794	153	15	society.perkin	society.perkin	NUM
iajs-2794	153	16	trans	tran	NOUN
iajs-2794	153	17	.	.	PROPN
iajs-2794	153	18	1974	1974	NUM
iajs-2794	153	19	,	,	PUNCT
iajs-2794	153	20	1,1839	1,1839	NUM
iajs-2794	153	21	.	.	PUNCT
iajs-2794	154	1	3	3	X
iajs-2794	154	2	.	.	X
iajs-2794	154	3	haider	haider	PROPN
iajs-2794	154	4	,	,	PUNCT
iajs-2794	154	5	m.j	m.j	PROPN
iajs-2794	154	6	.	.	PROPN
iajs-2794	154	7	haider	haider	PROPN
iajs-2794	154	8	.	.	PUNCT
iajs-2794	155	1	calculation	calculation	NOUN
iajs-2794	155	2	of	of	ADP
iajs-2794	155	3	spectrum	spectrum	NOUN
iajs-2794	155	4	characteristics	characteristic	NOUN
iajs-2794	155	5	for	for	ADP
iajs-2794	155	6	molecular	molecular	ADJ
iajs-2794	155	7	(	(	PUNCT
iajs-2794	155	8	s2f2	s2f2	NOUN
iajs-2794	155	9	)	)	PUNCT
iajs-2794	155	10	in	in	ADP
iajs-2794	155	11	infrared	infrared	ADJ
iajs-2794	155	12	rays	ray	NOUN
iajs-2794	155	13	by	by	ADP
iajs-2794	155	14	using	use	VERB
iajs-2794	155	15	quantum	quantum	ADJ
iajs-2794	155	16	mechanics	mechanic	NOUN
iajs-2794	155	17	of	of	ADP
iajs-2794	155	18	semi	semi	ADJ
iajs-2794	155	19	empirical	empirical	ADJ
iajs-2794	155	20	,	,	PUNCT
iajs-2794	155	21	journal	journal	NOUN
iajs-2794	155	22	of	of	ADP
iajs-2794	155	23	kerbala	kerbala	PROPN
iajs-2794	155	24	university	university	PROPN
iajs-2794	155	25	.	.	PUNCT
iajs-2794	156	1	2015,13.1	2015,13.1	NUM
iajs-2794	156	2	4	4	NUM
iajs-2794	156	3	.	.	PUNCT
iajs-2794	156	4	andrew	andrew	PROPN
iajs-2794	156	5	,	,	PUNCT
iajs-2794	156	6	r.l	r.l	PROPN
iajs-2794	156	7	..	..	PROPN
iajs-2794	156	8	molecular	molecular	ADJ
iajs-2794	156	9	modeling	modeling	NOUN
iajs-2794	156	10	principles	principle	NOUN
iajs-2794	156	11	and	and	CCONJ
iajs-2794	156	12	applications,63	applications,63	NOUN
iajs-2794	156	13	,	,	PUNCT
iajs-2794	156	14	2nd	2nd	ADJ
iajs-2794	156	15	ed	ed	NOUN
iajs-2794	156	16	.	.	PROPN
iajs-2794	156	17	,	,	PUNCT
iajs-2794	156	18	prentice	prentice	PROPN
iajs-2794	156	19	hall	hall	PROPN
iajs-2794	156	20	,	,	PUNCT
iajs-2794	156	21	london	london	PROPN
iajs-2794	156	22	.	.	PUNCT
iajs-2794	157	1	2001	2001	NUM
iajs-2794	157	2	5	5	NUM
iajs-2794	157	3	.	.	X
iajs-2794	158	1	haider	haider	PROPN
iajs-2794	158	2	,	,	PUNCT
iajs-2794	158	3	m.j	m.j	PROPN
iajs-2794	158	4	.	.	PROPN
iajs-2794	158	5	haider	haider	PROPN
iajs-2794	158	6	.	.	PUNCT
iajs-2794	159	1	calculation	calculation	NOUN
iajs-2794	159	2	of	of	ADP
iajs-2794	159	3	vibrational	vibrational	ADJ
iajs-2794	159	4	frequencies	frequency	NOUN
iajs-2794	159	5	of	of	ADP
iajs-2794	159	6	a	a	DET
iajs-2794	159	7	molecular	molecular	ADJ
iajs-2794	159	8	system	system	NOUN
iajs-2794	159	9	of	of	ADP
iajs-2794	159	10	sulfur	sulfur	NOUN
iajs-2794	159	11	halides	halide	NOUN
iajs-2794	159	12	in	in	ADP
iajs-2794	159	13	the	the	DET
iajs-2794	159	14	infrared	infrared	ADJ
iajs-2794	159	15	region	region	NOUN
iajs-2794	159	16	by	by	ADP
iajs-2794	159	17	quasi	quasi	ADJ
iajs-2794	159	18	-	-	ADJ
iajs-2794	159	19	experimental	experimental	ADJ
iajs-2794	159	20	programs	program	NOUN
iajs-2794	159	21	,	,	PUNCT
iajs-2794	159	22	journal	journal	NOUN
iajs-2794	159	23	of	of	ADP
iajs-2794	159	24	al	al	PROPN
iajs-2794	159	25	-	-	PUNCT
iajs-2794	159	26	qadisiya	qadisiya	PROPN
iajs-2794	159	27	pure	pure	ADJ
iajs-2794	159	28	scienes	sciene	NOUN
iajs-2794	159	29	,	,	PUNCT
iajs-2794	159	30	2015	2015	NUM
iajs-2794	159	31	,	,	PUNCT
iajs-2794	159	32	20	20	NUM
iajs-2794	159	33	,	,	PUNCT
iajs-2794	159	34	1	1	NUM
iajs-2794	159	35	,	,	PUNCT
iajs-2794	159	36	issn	issn	PROPN
iajs-2794	159	37	1997	1997	NUM
iajs-2794	159	38	-	-	SYM
iajs-2794	159	39	2490	2490	NUM
iajs-2794	159	40	,	,	PUNCT
iajs-2794	159	41	6	6	NUM
iajs-2794	159	42	.	.	PUNCT
iajs-2794	159	43	ruaa	ruaa	PROPN
iajs-2794	159	44	,	,	PUNCT
iajs-2794	159	45	s.	s.	PROPN
iajs-2794	159	46	abdullhussein	abdullhussein	PROPN
iajs-2794	159	47	,	,	PUNCT
iajs-2794	159	48	haider	haider	PROPN
iajs-2794	159	49	,	,	PUNCT
iajs-2794	159	50	m.j	m.j	PROPN
iajs-2794	159	51	.	.	PROPN
iajs-2794	159	52	haider	haider	PROPN
iajs-2794	159	53	,	,	PUNCT
iajs-2794	159	54	nada	nada	PROPN
iajs-2794	159	55	,	,	PUNCT
iajs-2794	159	56	j.	j.	PROPN
iajs-2794	159	57	resan	resan	PROPN
iajs-2794	159	58	,	,	PUNCT
iajs-2794	159	59	,	,	PUNCT
iajs-2794	159	60	solid	solid	ADJ
iajs-2794	159	61	state	state	NOUN
iajs-2794	159	62	technology	technology	NOUN
iajs-2794	159	63	,	,	PUNCT
iajs-2794	159	64	2020	2020	NUM
iajs-2794	159	65	,	,	PUNCT
iajs-2794	159	66	63	63	NUM
iajs-2794	159	67	issue	issue	NOUN
iajs-2794	159	68	:	:	PUNCT
iajs-2794	159	69	6	6	NUM
iajs-2794	159	70	.	.	NOUN
iajs-2794	159	71	7	7	NUM
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