id	sid	tid	token	lemma	pos
cet-2962	1	1	microsoft	microsoft	PROPN
cet-2962	1	2	word	word	PROPN
cet-2962	1	3	66iervolino.docx	66iervolino.docx	NUM
cet-2962	1	4	chemical	chemical	NOUN
cet-2962	1	5	engineering	engineering	NOUN
cet-2962	1	6	transactions	transaction	NOUN
cet-2962	1	7	vol	vol	NOUN
cet-2962	1	8	.	.	PROPN
cet-2962	1	9	65	65	NUM
cet-2962	1	10	,	,	PUNCT
cet-2962	1	11	2018	2018	NUM
cet-2962	1	12	a	a	DET
cet-2962	1	13	publication	publication	NOUN
cet-2962	1	14	of	of	ADP
cet-2962	1	15	the	the	DET
cet-2962	1	16	italian	italian	ADJ
cet-2962	1	17	association	association	NOUN
cet-2962	1	18	of	of	ADP
cet-2962	1	19	chemical	chemical	PROPN
cet-2962	1	20	engineering	engineering	NOUN
cet-2962	1	21	online	online	ADV
cet-2962	1	22	at	at	ADP
cet-2962	1	23	www.aidic.it/cet	www.aidic.it/cet	PROPN
cet-2962	1	24	guest	guest	NOUN
cet-2962	1	25	editors	editor	NOUN
cet-2962	1	26	:	:	PUNCT
cet-2962	1	27	eliseo	eliseo	PROPN
cet-2962	1	28	ranzi	ranzi	PROPN
cet-2962	1	29	,	,	PUNCT
cet-2962	1	30	mario	mario	PROPN
cet-2962	1	31	costa	costa	PROPN
cet-2962	1	32	copyright	copyright	NOUN
cet-2962	1	33	©	©	PROPN
cet-2962	1	34	2018	2018	NUM
cet-2962	1	35	,	,	PUNCT
cet-2962	1	36	aidic	aidic	ADJ
cet-2962	1	37	servizi	servizi	PROPN
cet-2962	1	38	s.r.l	s.r.l	PROPN
cet-2962	1	39	.	.	PUNCT
cet-2962	2	1	isbn	isbn	ADJ
cet-2962	2	2	978	978	NUM
cet-2962	2	3	-	-	SYM
cet-2962	2	4	88	88	NUM
cet-2962	2	5	-	-	PUNCT
cet-2962	2	6	95608	95608	NUM
cet-2962	2	7	-	-	PUNCT
cet-2962	2	8	62	62	NUM
cet-2962	2	9	-	-	SYM
cet-2962	2	10	4	4	NUM
cet-2962	2	11	;	;	PUNCT
cet-2962	2	12	issn	issn	PROPN
cet-2962	2	13	2283	2283	NUM
cet-2962	2	14	-	-	SYM
cet-2962	2	15	9216	9216	NUM
cet-2962	2	16	theoretical	theoretical	ADJ
cet-2962	2	17	study	study	NOUN
cet-2962	2	18	on	on	ADP
cet-2962	2	19	gaseous	gaseous	ADJ
cet-2962	2	20	hydrogenation	hydrogenation	NOUN
cet-2962	2	21	reaction	reaction	NOUN
cet-2962	2	22	of	of	ADP
cet-2962	2	23	crotonaldehyde	crotonaldehyde	PROPN
cet-2962	2	24	yonglun	yonglun	ADJ
cet-2962	2	25	tang	tang	PROPN
cet-2962	2	26	anhui	anhui	PROPN
cet-2962	2	27	technical	technical	PROPN
cet-2962	2	28	college	college	PROPN
cet-2962	2	29	of	of	ADP
cet-2962	2	30	industry	industry	NOUN
cet-2962	2	31	and	and	CCONJ
cet-2962	2	32	economy	economy	NOUN
cet-2962	2	33	,	,	PUNCT
cet-2962	2	34	hefei	hefei	PROPN
cet-2962	2	35	230051	230051	NUM
cet-2962	2	36	,	,	PUNCT
cet-2962	2	37	china	china	PROPN
cet-2962	2	38	hefeitt@163.com	hefeitt@163.com	PROPN
cet-2962	2	39	on	on	ADP
cet-2962	2	40	the	the	DET
cet-2962	2	41	basis	basis	NOUN
cet-2962	2	42	of	of	ADP
cet-2962	2	43	quantum	quantum	ADJ
cet-2962	2	44	chemistry	chemistry	NOUN
cet-2962	2	45	calculations	calculation	NOUN
cet-2962	2	46	,	,	PUNCT
cet-2962	2	47	gaseous	gaseous	ADJ
cet-2962	2	48	reactions	reaction	NOUN
cet-2962	2	49	including	include	VERB
cet-2962	2	50	molecular	molecular	ADJ
cet-2962	2	51	and	and	CCONJ
cet-2962	2	52	atomic	atomic	ADJ
cet-2962	2	53	hydrogenation	hydrogenation	NOUN
cet-2962	2	54	of	of	ADP
cet-2962	2	55	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	2	56	have	have	AUX
cet-2962	2	57	been	be	AUX
cet-2962	2	58	systematically	systematically	ADV
cet-2962	2	59	examined	examine	VERB
cet-2962	2	60	in	in	ADP
cet-2962	2	61	this	this	DET
cet-2962	2	62	paper	paper	NOUN
cet-2962	2	63	.	.	PUNCT
cet-2962	3	1	firstly	firstly	ADV
cet-2962	3	2	,	,	PUNCT
cet-2962	3	3	the	the	DET
cet-2962	3	4	structures	structure	NOUN
cet-2962	3	5	of	of	ADP
cet-2962	3	6	initial	initial	ADJ
cet-2962	3	7	states	state	NOUN
cet-2962	3	8	,	,	PUNCT
cet-2962	3	9	transition	transition	NOUN
cet-2962	3	10	states	state	NOUN
cet-2962	3	11	and	and	CCONJ
cet-2962	3	12	final	final	ADJ
cet-2962	3	13	states	state	NOUN
cet-2962	3	14	along	along	ADP
cet-2962	3	15	each	each	DET
cet-2962	3	16	reaction	reaction	NOUN
cet-2962	3	17	pathway	pathway	NOUN
cet-2962	3	18	were	be	AUX
cet-2962	3	19	completely	completely	ADV
cet-2962	3	20	optimized	optimize	VERB
cet-2962	3	21	at	at	ADP
cet-2962	3	22	the	the	DET
cet-2962	3	23	level	level	NOUN
cet-2962	3	24	of	of	ADP
cet-2962	3	25	b3lyp/6	b3lyp/6	NOUN
cet-2962	3	26	-	-	PROPN
cet-2962	3	27	31	31	NUM
cet-2962	3	28	g	g	NOUN
cet-2962	3	29	(	(	PUNCT
cet-2962	3	30	d	d	PROPN
cet-2962	3	31	,	,	PUNCT
cet-2962	3	32	p	p	NOUN
cet-2962	3	33	)	)	PUNCT
cet-2962	3	34	and	and	CCONJ
cet-2962	3	35	pw91/6	pw91/6	PROPN
cet-2962	3	36	-	-	PUNCT
cet-2962	3	37	31	31	NUM
cet-2962	3	38	g	g	NOUN
cet-2962	3	39	(	(	PUNCT
cet-2962	3	40	d	d	PROPN
cet-2962	3	41	,	,	PUNCT
cet-2962	3	42	p	p	NOUN
cet-2962	3	43	)	)	PUNCT
cet-2962	3	44	.	.	PUNCT
cet-2962	4	1	the	the	DET
cet-2962	4	2	total	total	ADJ
cet-2962	4	3	energies	energy	NOUN
cet-2962	4	4	were	be	AUX
cet-2962	4	5	adjusted	adjust	VERB
cet-2962	4	6	by	by	ADP
cet-2962	4	7	zero	zero	NUM
cet-2962	4	8	-	-	PUNCT
cet-2962	4	9	point	point	NOUN
cet-2962	4	10	energy	energy	NOUN
cet-2962	4	11	correction	correction	NOUN
cet-2962	4	12	,	,	PUNCT
cet-2962	4	13	and	and	CCONJ
cet-2962	4	14	the	the	DET
cet-2962	4	15	obtained	obtain	VERB
cet-2962	4	16	activation	activation	NOUN
cet-2962	4	17	energies	energy	NOUN
cet-2962	4	18	were	be	AUX
cet-2962	4	19	compared	compare	VERB
cet-2962	4	20	with	with	ADP
cet-2962	4	21	those	those	PRON
cet-2962	4	22	of	of	ADP
cet-2962	4	23	more	more	ADV
cet-2962	4	24	accurate	accurate	ADJ
cet-2962	4	25	calculation	calculation	NOUN
cet-2962	4	26	method	method	NOUN
cet-2962	4	27	of	of	ADP
cet-2962	4	28	cbs	cbs	PROPN
cet-2962	4	29	-	-	PUNCT
cet-2962	4	30	apno	apno	NOUN
cet-2962	4	31	.	.	PUNCT
cet-2962	5	1	through	through	ADP
cet-2962	5	2	comparing	compare	VERB
cet-2962	5	3	the	the	DET
cet-2962	5	4	results	result	NOUN
cet-2962	5	5	obtained	obtain	VERB
cet-2962	5	6	from	from	ADP
cet-2962	5	7	b3lyp	b3lyp	PROPN
cet-2962	5	8	,	,	PUNCT
cet-2962	5	9	pw91	pw91	PROPN
cet-2962	5	10	and	and	CCONJ
cet-2962	5	11	cbs	cbs	PROPN
cet-2962	5	12	-	-	PUNCT
cet-2962	5	13	apno	apno	NOUN
cet-2962	5	14	,	,	PUNCT
cet-2962	5	15	it	it	PRON
cet-2962	5	16	was	be	AUX
cet-2962	5	17	found	find	VERB
cet-2962	5	18	that	that	SCONJ
cet-2962	5	19	the	the	DET
cet-2962	5	20	data	datum	NOUN
cet-2962	5	21	from	from	ADP
cet-2962	5	22	b3lyp	b3lyp	NUM
cet-2962	5	23	are	be	AUX
cet-2962	5	24	closer	close	ADJ
cet-2962	5	25	to	to	ADP
cet-2962	5	26	those	those	PRON
cet-2962	5	27	of	of	ADP
cet-2962	5	28	cbs	cbs	PROPN
cet-2962	5	29	-	-	PUNCT
cet-2962	5	30	apno	apno	NOUN
cet-2962	5	31	.	.	PUNCT
cet-2962	6	1	moreover	moreover	ADV
cet-2962	6	2	,	,	PUNCT
cet-2962	6	3	both	both	CCONJ
cet-2962	6	4	the	the	DET
cet-2962	6	5	molecular	molecular	ADJ
cet-2962	6	6	and	and	CCONJ
cet-2962	6	7	atomic	atomic	ADJ
cet-2962	6	8	hydrogenation	hydrogenation	NOUN
cet-2962	6	9	reactions	reaction	NOUN
cet-2962	6	10	of	of	ADP
cet-2962	6	11	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	6	12	are	be	AUX
cet-2962	6	13	exothermic	exothermic	ADJ
cet-2962	6	14	and	and	CCONJ
cet-2962	6	15	the	the	DET
cet-2962	6	16	heat	heat	NOUN
cet-2962	6	17	effect	effect	NOUN
cet-2962	6	18	of	of	ADP
cet-2962	6	19	c	c	X
cet-2962	6	20	=	=	NOUN
cet-2962	6	21	c	c	NOUN
cet-2962	6	22	is	be	AUX
cet-2962	6	23	higher	high	ADJ
cet-2962	6	24	than	than	ADP
cet-2962	6	25	that	that	PRON
cet-2962	6	26	of	of	ADP
cet-2962	6	27	c	c	PROPN
cet-2962	6	28	=	=	SYM
cet-2962	6	29	o	o	NOUN
cet-2962	6	30	,	,	PUNCT
cet-2962	6	31	indicating	indicate	VERB
cet-2962	6	32	that	that	SCONJ
cet-2962	6	33	both	both	DET
cet-2962	6	34	h2	h2	NOUN
cet-2962	6	35	and	and	CCONJ
cet-2962	6	36	h	h	NOUN
cet-2962	6	37	prefer	prefer	VERB
cet-2962	6	38	to	to	PART
cet-2962	6	39	attack	attack	VERB
cet-2962	6	40	c	c	NOUN
cet-2962	6	41	=	=	NOUN
cet-2962	6	42	c	c	NOUN
cet-2962	6	43	double	double	ADJ
cet-2962	6	44	bond	bond	NOUN
cet-2962	6	45	,	,	PUNCT
cet-2962	6	46	resulting	result	VERB
cet-2962	6	47	in	in	ADP
cet-2962	6	48	the	the	DET
cet-2962	6	49	formation	formation	NOUN
cet-2962	6	50	of	of	ADP
cet-2962	6	51	butaldehyde	butaldehyde	NOUN
cet-2962	6	52	or	or	CCONJ
cet-2962	6	53	free	free	ADJ
cet-2962	6	54	radical	radical	ADJ
cet-2962	6	55	.	.	PUNCT
cet-2962	7	1	on	on	ADP
cet-2962	7	2	the	the	DET
cet-2962	7	3	other	other	ADJ
cet-2962	7	4	hand	hand	NOUN
cet-2962	7	5	,	,	PUNCT
cet-2962	7	6	from	from	ADP
cet-2962	7	7	the	the	DET
cet-2962	7	8	viewpoint	viewpoint	NOUN
cet-2962	7	9	of	of	ADP
cet-2962	7	10	dynamics	dynamic	NOUN
cet-2962	7	11	,	,	PUNCT
cet-2962	7	12	the	the	DET
cet-2962	7	13	difference	difference	NOUN
cet-2962	7	14	of	of	ADP
cet-2962	7	15	activation	activation	NOUN
cet-2962	7	16	barriers	barrier	NOUN
cet-2962	7	17	between	between	ADP
cet-2962	7	18	c	c	NOUN
cet-2962	7	19	=	=	NOUN
cet-2962	7	20	c	c	NOUN
cet-2962	7	21	and	and	CCONJ
cet-2962	7	22	c	c	NOUN
cet-2962	7	23	=	=	NOUN
cet-2962	7	24	o	o	X
cet-2962	7	25	in	in	ADP
cet-2962	7	26	the	the	DET
cet-2962	7	27	reaction	reaction	NOUN
cet-2962	7	28	of	of	ADP
cet-2962	7	29	molecular	molecular	ADJ
cet-2962	7	30	hydrogenation	hydrogenation	NOUN
cet-2962	7	31	is	be	AUX
cet-2962	7	32	very	very	ADV
cet-2962	7	33	small	small	ADJ
cet-2962	7	34	while	while	SCONJ
cet-2962	7	35	the	the	DET
cet-2962	7	36	barrier	barrier	NOUN
cet-2962	7	37	of	of	ADP
cet-2962	7	38	c	c	NOUN
cet-2962	7	39	=	=	SYM
cet-2962	7	40	c	c	NOUN
cet-2962	7	41	atomic	atomic	ADJ
cet-2962	7	42	hydrogenation	hydrogenation	NOUN
cet-2962	7	43	is	be	AUX
cet-2962	7	44	pronounced	pronounce	VERB
cet-2962	7	45	lower	low	ADJ
cet-2962	7	46	than	than	ADP
cet-2962	7	47	that	that	PRON
cet-2962	7	48	of	of	ADP
cet-2962	7	49	c	c	NOUN
cet-2962	7	50	=	=	NOUN
cet-2962	7	51	o.	o.	NOUN
cet-2962	7	52	comparing	compare	VERB
cet-2962	7	53	with	with	ADP
cet-2962	7	54	the	the	DET
cet-2962	7	55	results	result	NOUN
cet-2962	7	56	of	of	ADP
cet-2962	7	57	acrolein	acrolein	ADJ
cet-2962	7	58	hydrogenation	hydrogenation	NOUN
cet-2962	7	59	,	,	PUNCT
cet-2962	7	60	c	c	X
cet-2962	7	61	=	=	SYM
cet-2962	7	62	c	c	NOUN
cet-2962	7	63	hydrogenation	hydrogenation	NOUN
cet-2962	7	64	can	can	AUX
cet-2962	7	65	be	be	AUX
cet-2962	7	66	hindered	hinder	VERB
cet-2962	7	67	by	by	ADP
cet-2962	7	68	introducing	introduce	VERB
cet-2962	7	69	heavy	heavy	ADJ
cet-2962	7	70	end	end	NOUN
cet-2962	7	71	groups	group	NOUN
cet-2962	7	72	because	because	SCONJ
cet-2962	7	73	of	of	ADP
cet-2962	7	74	the	the	DET
cet-2962	7	75	steric	steric	ADJ
cet-2962	7	76	effect	effect	NOUN
cet-2962	7	77	.	.	PUNCT
cet-2962	8	1	finally	finally	ADV
cet-2962	8	2	,	,	PUNCT
cet-2962	8	3	through	through	ADP
cet-2962	8	4	comparing	compare	VERB
cet-2962	8	5	the	the	DET
cet-2962	8	6	mechanisms	mechanism	NOUN
cet-2962	8	7	of	of	ADP
cet-2962	8	8	hydrogenation	hydrogenation	NOUN
cet-2962	8	9	reactions	reaction	NOUN
cet-2962	8	10	of	of	ADP
cet-2962	8	11	the	the	DET
cet-2962	8	12	isolated	isolated	ADJ
cet-2962	8	13	c	c	NOUN
cet-2962	8	14	=	=	X
cet-2962	8	15	c	c	X
cet-2962	8	16	(	(	PUNCT
cet-2962	8	17	in	in	ADP
cet-2962	8	18	propene	propene	NOUN
cet-2962	8	19	)	)	PUNCT
cet-2962	8	20	and	and	CCONJ
cet-2962	8	21	c	c	X
cet-2962	8	22	=	=	NOUN
cet-2962	8	23	o	o	X
cet-2962	8	24	(	(	PUNCT
cet-2962	8	25	in	in	ADP
cet-2962	8	26	formaldehyde	formaldehyde	NOUN
cet-2962	8	27	)	)	PUNCT
cet-2962	8	28	,	,	PUNCT
cet-2962	8	29	the	the	DET
cet-2962	8	30	conjugate	conjugate	ADJ
cet-2962	8	31	effect	effect	NOUN
cet-2962	8	32	is	be	AUX
cet-2962	8	33	revealed	reveal	VERB
cet-2962	8	34	in	in	ADP
cet-2962	8	35	which	which	PRON
cet-2962	8	36	the	the	DET
cet-2962	8	37	difference	difference	NOUN
cet-2962	8	38	in	in	ADP
cet-2962	8	39	kinetics	kinetic	NOUN
cet-2962	8	40	between	between	ADP
cet-2962	8	41	c	c	NOUN
cet-2962	8	42	=	=	NOUN
cet-2962	8	43	c	c	NOUN
cet-2962	8	44	and	and	CCONJ
cet-2962	8	45	c	c	NOUN
cet-2962	8	46	=	=	NOUN
cet-2962	8	47	o	o	NOUN
cet-2962	8	48	hydrogenation	hydrogenation	NOUN
cet-2962	8	49	of	of	ADP
cet-2962	8	50	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	8	51	is	be	AUX
cet-2962	8	52	greatly	greatly	ADV
cet-2962	8	53	decreased	decrease	VERB
cet-2962	8	54	.	.	PUNCT
cet-2962	9	1	thus	thus	ADV
cet-2962	9	2	,	,	PUNCT
cet-2962	9	3	it	it	PRON
cet-2962	9	4	is	be	AUX
cet-2962	9	5	reasonable	reasonable	ADJ
cet-2962	9	6	to	to	PART
cet-2962	9	7	design	design	VERB
cet-2962	9	8	a	a	DET
cet-2962	9	9	rational	rational	ADJ
cet-2962	9	10	catalyst	catalyst	NOUN
cet-2962	9	11	that	that	PRON
cet-2962	9	12	the	the	DET
cet-2962	9	13	selectivity	selectivity	NOUN
cet-2962	9	14	can	can	AUX
cet-2962	9	15	be	be	AUX
cet-2962	9	16	favorably	favorably	ADV
cet-2962	9	17	controlled	control	VERB
cet-2962	9	18	.	.	PUNCT
cet-2962	10	1	1	1	X
cet-2962	10	2	.	.	X
cet-2962	10	3	introduction	introduction	NOUN
cet-2962	10	4	as	as	ADP
cet-2962	10	5	important	important	ADJ
cet-2962	10	6	industrial	industrial	ADJ
cet-2962	10	7	raw	raw	ADJ
cet-2962	10	8	materials	material	NOUN
cet-2962	10	9	and	and	CCONJ
cet-2962	10	10	intermediates	intermediate	NOUN
cet-2962	10	11	(	(	PUNCT
cet-2962	10	12	bailie	bailie	PROPN
cet-2962	10	13	et	et	PROPN
cet-2962	10	14	al	al	PROPN
cet-2962	10	15	.	.	PROPN
cet-2962	10	16	,	,	PUNCT
cet-2962	10	17	2001	2001	NUM
cet-2962	10	18	)	)	PUNCT
cet-2962	10	19	,	,	PUNCT
cet-2962	10	20	α	α	X
cet-2962	10	21	,	,	PUNCT
cet-2962	10	22	β	β	ADJ
cet-2962	10	23	-	-	PUNCT
cet-2962	10	24	unsaturated	unsaturate	VERB
cet-2962	10	25	alcohols	alcohol	NOUN
cet-2962	10	26	have	have	VERB
cet-2962	10	27	a	a	DET
cet-2962	10	28	wide	wide	ADJ
cet-2962	10	29	range	range	NOUN
cet-2962	10	30	of	of	ADP
cet-2962	10	31	applications	application	NOUN
cet-2962	10	32	in	in	ADP
cet-2962	10	33	the	the	DET
cet-2962	10	34	fields	field	NOUN
cet-2962	10	35	of	of	ADP
cet-2962	10	36	chemical	chemical	NOUN
cet-2962	10	37	production	production	NOUN
cet-2962	10	38	,	,	PUNCT
cet-2962	10	39	organic	organic	ADJ
cet-2962	10	40	synthesis	synthesis	NOUN
cet-2962	10	41	etc	etc	X
cet-2962	10	42	,	,	PUNCT
cet-2962	10	43	which	which	PRON
cet-2962	10	44	is	be	AUX
cet-2962	10	45	usually	usually	ADV
cet-2962	10	46	synthesized	synthesize	VERB
cet-2962	10	47	by	by	ADP
cet-2962	10	48	the	the	DET
cet-2962	10	49	selective	selective	ADJ
cet-2962	10	50	hydrogenation	hydrogenation	NOUN
cet-2962	10	51	of	of	ADP
cet-2962	10	52	α	α	PROPN
cet-2962	10	53	,	,	PUNCT
cet-2962	10	54	β	β	NOUN
cet-2962	10	55	-	-	ADJ
cet-2962	10	56	unsaturated	unsaturated	ADJ
cet-2962	10	57	aldehyde	aldehyde	NOUN
cet-2962	10	58	.	.	PUNCT
cet-2962	11	1	the	the	DET
cet-2962	11	2	α	α	NOUN
cet-2962	11	3	,	,	PUNCT
cet-2962	11	4	β	β	ADJ
cet-2962	11	5	-	-	PUNCT
cet-2962	11	6	unsaturated	unsaturate	VERB
cet-2962	11	7	aldehydes	aldehyde	NOUN
cet-2962	11	8	have	have	VERB
cet-2962	11	9	both	both	PRON
cet-2962	11	10	c	c	NOUN
cet-2962	11	11	=	=	NOUN
cet-2962	11	12	o	o	NOUN
cet-2962	11	13	and	and	CCONJ
cet-2962	11	14	c	c	X
cet-2962	11	15	=	=	NOUN
cet-2962	11	16	c	c	NOUN
cet-2962	11	17	double	double	ADJ
cet-2962	11	18	bonds	bond	NOUN
cet-2962	11	19	(	(	PUNCT
cet-2962	11	20	bi	bi	NOUN
cet-2962	11	21	et	et	PROPN
cet-2962	11	22	al	al	PROPN
cet-2962	11	23	.	.	PROPN
cet-2962	11	24	,	,	PUNCT
cet-2962	11	25	2010	2010	NUM
cet-2962	11	26	)	)	PUNCT
cet-2962	11	27	.	.	PUNCT
cet-2962	12	1	however	however	ADV
cet-2962	12	2	,	,	PUNCT
cet-2962	12	3	on	on	ADP
cet-2962	12	4	the	the	DET
cet-2962	12	5	surface	surface	NOUN
cet-2962	12	6	of	of	ADP
cet-2962	12	7	most	most	ADJ
cet-2962	12	8	catalysts	catalyst	NOUN
cet-2962	12	9	,	,	PUNCT
cet-2962	12	10	c	c	X
cet-2962	12	11	=	=	SYM
cet-2962	12	12	c	c	NOUN
cet-2962	12	13	double	double	ADJ
cet-2962	12	14	bonds	bond	NOUN
cet-2962	12	15	are	be	AUX
cet-2962	12	16	more	more	ADV
cet-2962	12	17	prone	prone	ADJ
cet-2962	12	18	to	to	PART
cet-2962	12	19	be	be	AUX
cet-2962	12	20	hydrogenated	hydrogenate	VERB
cet-2962	12	21	than	than	ADP
cet-2962	12	22	c	c	NOUN
cet-2962	12	23	=	=	NOUN
cet-2962	12	24	o	o	NOUN
cet-2962	12	25	from	from	ADP
cet-2962	12	26	both	both	CCONJ
cet-2962	12	27	thermodynamic	thermodynamic	ADJ
cet-2962	12	28	and	and	CCONJ
cet-2962	12	29	kinetic	kinetic	ADJ
cet-2962	12	30	points	point	NOUN
cet-2962	12	31	of	of	ADP
cet-2962	12	32	view	view	NOUN
cet-2962	12	33	,	,	PUNCT
cet-2962	12	34	leading	lead	VERB
cet-2962	12	35	to	to	ADP
cet-2962	12	36	the	the	DET
cet-2962	12	37	main	main	ADJ
cet-2962	12	38	product	product	NOUN
cet-2962	12	39	of	of	ADP
cet-2962	12	40	saturated	saturate	VERB
cet-2962	12	41	aldehyde	aldehyde	NOUN
cet-2962	12	42	(	(	PUNCT
cet-2962	12	43	breen	breen	PROPN
cet-2962	12	44	et	et	PROPN
cet-2962	12	45	al	al	PROPN
cet-2962	12	46	.	.	PROPN
cet-2962	12	47	,	,	PUNCT
cet-2962	12	48	2004	2004	NUM
cet-2962	12	49	)	)	PUNCT
cet-2962	12	50	.	.	PUNCT
cet-2962	13	1	in	in	ADP
cet-2962	13	2	recent	recent	ADJ
cet-2962	13	3	years	year	NOUN
cet-2962	13	4	,	,	PUNCT
cet-2962	13	5	researchers	researcher	NOUN
cet-2962	13	6	have	have	AUX
cet-2962	13	7	devoted	devote	VERB
cet-2962	13	8	to	to	PART
cet-2962	13	9	seek	seek	VERB
cet-2962	13	10	the	the	DET
cet-2962	13	11	selective	selective	ADJ
cet-2962	13	12	hydrogenation	hydrogenation	NOUN
cet-2962	13	13	catalysts	catalyst	NOUN
cet-2962	13	14	for	for	ADP
cet-2962	13	15	acquiring	acquire	VERB
cet-2962	13	16	α	α	NUM
cet-2962	13	17	,	,	PUNCT
cet-2962	13	18	β	β	NOUN
cet-2962	13	19	-	-	PUNCT
cet-2962	13	20	unsaturated	unsaturated	ADJ
cet-2962	13	21	alcohols	alcohol	NOUN
cet-2962	13	22	.	.	PUNCT
cet-2962	14	1	precious	precious	ADJ
cet-2962	14	2	metal	metal	NOUN
cet-2962	14	3	catalysts	catalyst	NOUN
cet-2962	14	4	,	,	PUNCT
cet-2962	14	5	such	such	ADJ
cet-2962	14	6	as	as	ADP
cet-2962	14	7	pt	pt	X
cet-2962	14	8	(	(	PUNCT
cet-2962	14	9	bus	bus	NOUN
cet-2962	14	10	et	et	PROPN
cet-2962	14	11	al	al	PROPN
cet-2962	14	12	.	.	PROPN
cet-2962	14	13	,	,	PUNCT
cet-2962	14	14	2007	2007	NUM
cet-2962	14	15	)	)	PUNCT
cet-2962	14	16	,	,	PUNCT
cet-2962	14	17	au	au	X
cet-2962	14	18	(	(	PUNCT
cet-2962	14	19	delbecq	delbecq	NOUN
cet-2962	14	20	and	and	CCONJ
cet-2962	14	21	sautet	sautet	NOUN
cet-2962	14	22	,	,	PUNCT
cet-2962	14	23	2002	2002	NUM
cet-2962	14	24	)	)	PUNCT
cet-2962	14	25	,	,	PUNCT
cet-2962	14	26	and	and	CCONJ
cet-2962	14	27	ir	ir	PROPN
cet-2962	14	28	,	,	PUNCT
cet-2962	14	29	can	can	AUX
cet-2962	14	30	effectively	effectively	ADV
cet-2962	14	31	improve	improve	VERB
cet-2962	14	32	the	the	DET
cet-2962	14	33	selectivity	selectivity	NOUN
cet-2962	14	34	of	of	ADP
cet-2962	14	35	c	c	NOUN
cet-2962	14	36	=	=	NOUN
cet-2962	14	37	o	o	NOUN
cet-2962	14	38	during	during	ADP
cet-2962	14	39	the	the	DET
cet-2962	14	40	hydrogenation	hydrogenation	NOUN
cet-2962	14	41	process	process	NOUN
cet-2962	14	42	of	of	ADP
cet-2962	14	43	α	α	PROPN
cet-2962	14	44	,	,	PUNCT
cet-2962	14	45	β	β	NOUN
cet-2962	14	46	-	-	PUNCT
cet-2962	14	47	unsaturated	unsaturated	ADJ
cet-2962	14	48	aldehydes	aldehyde	NOUN
cet-2962	14	49	(	(	PUNCT
cet-2962	14	50	gebauer	gebauer	NOUN
cet-2962	14	51	-	-	PUNCT
cet-2962	14	52	henke	henke	PROPN
cet-2962	14	53	et	et	PROPN
cet-2962	14	54	al	al	PROPN
cet-2962	14	55	.	.	PROPN
cet-2962	14	56	,	,	PUNCT
cet-2962	14	57	2007	2007	NUM
cet-2962	14	58	)	)	PUNCT
cet-2962	14	59	.	.	PUNCT
cet-2962	15	1	due	due	ADP
cet-2962	15	2	to	to	ADP
cet-2962	15	3	more	more	ADV
cet-2962	15	4	economic	economic	ADJ
cet-2962	15	5	,	,	PUNCT
cet-2962	15	6	employment	employment	NOUN
cet-2962	15	7	of	of	ADP
cet-2962	15	8	theoretical	theoretical	ADJ
cet-2962	15	9	calculations	calculation	NOUN
cet-2962	15	10	for	for	ADP
cet-2962	15	11	the	the	DET
cet-2962	15	12	design	design	NOUN
cet-2962	15	13	of	of	ADP
cet-2962	15	14	an	an	DET
cet-2962	15	15	effective	effective	ADJ
cet-2962	15	16	catalyst	catalyst	NOUN
cet-2962	15	17	and	and	CCONJ
cet-2962	15	18	the	the	DET
cet-2962	15	19	investigation	investigation	NOUN
cet-2962	15	20	on	on	ADP
cet-2962	15	21	reaction	reaction	NOUN
cet-2962	15	22	mechanism	mechanism	NOUN
cet-2962	15	23	has	have	VERB
cet-2962	15	24	a	a	DET
cet-2962	15	25	great	great	ADJ
cet-2962	15	26	advantage	advantage	NOUN
cet-2962	15	27	over	over	ADP
cet-2962	15	28	experiment	experiment	NOUN
cet-2962	15	29	(	(	PUNCT
cet-2962	15	30	kennedy	kennedy	PROPN
cet-2962	15	31	et	et	PROPN
cet-2962	15	32	al	al	PROPN
cet-2962	15	33	.	.	PROPN
cet-2962	15	34	,	,	PUNCT
cet-2962	15	35	2014	2014	NUM
cet-2962	15	36	)	)	PUNCT
cet-2962	15	37	.	.	PUNCT
cet-2962	16	1	for	for	ADP
cet-2962	16	2	example	example	NOUN
cet-2962	16	3	,	,	PUNCT
cet-2962	16	4	delbecq	delbecq	NOUN
cet-2962	16	5	and	and	CCONJ
cet-2962	16	6	sautet	sautet	NOUN
cet-2962	16	7	(	(	PUNCT
cet-2962	16	8	1995	1995	NUM
cet-2962	16	9	)	)	PUNCT
cet-2962	16	10	have	have	AUX
cet-2962	16	11	concluded	conclude	VERB
cet-2962	16	12	the	the	DET
cet-2962	16	13	most	most	ADV
cet-2962	16	14	favorable	favorable	ADJ
cet-2962	16	15	adsorption	adsorption	NOUN
cet-2962	16	16	surface	surface	NOUN
cet-2962	16	17	for	for	ADP
cet-2962	16	18	hydrogenation	hydrogenation	NOUN
cet-2962	16	19	of	of	ADP
cet-2962	16	20	c	c	PROPN
cet-2962	16	21	=	=	NOUN
cet-2962	16	22	o	o	NOUN
cet-2962	16	23	bond	bond	NOUN
cet-2962	16	24	via	via	ADP
cet-2962	16	25	the	the	DET
cet-2962	16	26	calculations	calculation	NOUN
cet-2962	16	27	of	of	ADP
cet-2962	16	28	α	α	NOUN
cet-2962	16	29	,	,	PUNCT
cet-2962	16	30	β	β	NOUN
cet-2962	16	31	-	-	PUNCT
cet-2962	16	32	unsaturated	unsaturate	VERB
cet-2962	16	33	aldehydes	aldehyde	NOUN
cet-2962	16	34	adsorption	adsorption	NOUN
cet-2962	16	35	on	on	ADP
cet-2962	16	36	pt	pt	NOUN
cet-2962	16	37	surfaces	surface	NOUN
cet-2962	16	38	.	.	PUNCT
cet-2962	17	1	although	although	SCONJ
cet-2962	17	2	hydrogenation	hydrogenation	NOUN
cet-2962	17	3	reactions	reaction	NOUN
cet-2962	17	4	of	of	ADP
cet-2962	17	5	α	α	PROPN
cet-2962	17	6	,	,	PUNCT
cet-2962	17	7	β	β	NOUN
cet-2962	17	8	-	-	ADJ
cet-2962	17	9	unsaturated	unsaturated	ADJ
cet-2962	17	10	aldehyde	aldehyde	NOUN
cet-2962	17	11	are	be	AUX
cet-2962	17	12	mostly	mostly	ADV
cet-2962	17	13	catalyzed	catalyze	VERB
cet-2962	17	14	by	by	ADP
cet-2962	17	15	heterogeneous	heterogeneous	ADJ
cet-2962	17	16	catalysis	catalysis	NOUN
cet-2962	17	17	,	,	PUNCT
cet-2962	17	18	its	its	PRON
cet-2962	17	19	catalytic	catalytic	ADJ
cet-2962	17	20	mechanism	mechanism	NOUN
cet-2962	17	21	is	be	AUX
cet-2962	17	22	still	still	ADV
cet-2962	17	23	in	in	ADP
cet-2962	17	24	controversy	controversy	NOUN
cet-2962	17	25	,	,	PUNCT
cet-2962	17	26	thus	thus	ADV
cet-2962	17	27	the	the	DET
cet-2962	17	28	catalysts	catalyst	NOUN
cet-2962	17	29	still	still	ADV
cet-2962	17	30	need	need	VERB
cet-2962	17	31	to	to	PART
cet-2962	17	32	be	be	AUX
cet-2962	17	33	optimized	optimize	VERB
cet-2962	17	34	(	(	PUNCT
cet-2962	17	35	luza	luza	NOUN
cet-2962	17	36	et	et	PROPN
cet-2962	17	37	al	al	PROPN
cet-2962	17	38	.	.	PROPN
cet-2962	17	39	,	,	PUNCT
cet-2962	17	40	2017	2017	NUM
cet-2962	17	41	)	)	PUNCT
cet-2962	17	42	.	.	PUNCT
cet-2962	18	1	obviously	obviously	ADV
cet-2962	18	2	,	,	PUNCT
cet-2962	18	3	it	it	PRON
cet-2962	18	4	would	would	AUX
cet-2962	18	5	be	be	AUX
cet-2962	18	6	helpful	helpful	ADJ
cet-2962	18	7	for	for	ADP
cet-2962	18	8	understanding	understand	VERB
cet-2962	18	9	the	the	DET
cet-2962	18	10	heterogeneous	heterogeneous	ADJ
cet-2962	18	11	catalytic	catalytic	ADJ
cet-2962	18	12	hydrogenation	hydrogenation	NOUN
cet-2962	18	13	process	process	NOUN
cet-2962	18	14	of	of	ADP
cet-2962	18	15	α	α	PROPN
cet-2962	18	16	,	,	PUNCT
cet-2962	18	17	β	β	NOUN
cet-2962	18	18	-	-	PUNCT
cet-2962	18	19	unsaturated	unsaturate	VERB
cet-2962	18	20	aldehydes	aldehyde	NOUN
cet-2962	18	21	through	through	ADP
cet-2962	18	22	investigation	investigation	NOUN
cet-2962	18	23	of	of	ADP
cet-2962	18	24	gaseous	gaseous	ADJ
cet-2962	18	25	hydrogenation	hydrogenation	NOUN
cet-2962	18	26	.	.	PUNCT
cet-2962	19	1	for	for	ADP
cet-2962	19	2	example	example	NOUN
cet-2962	19	3	,	,	PUNCT
cet-2962	19	4	li	li	PROPN
cet-2962	19	5	et	et	PROPN
cet-2962	19	6	al	al	PROPN
cet-2962	19	7	.	.	PROPN
cet-2962	19	8	,	,	PUNCT
cet-2962	19	9	(	(	PUNCT
cet-2962	19	10	2008	2008	NUM
cet-2962	19	11	)	)	PUNCT
cet-2962	19	12	have	have	AUX
cet-2962	19	13	explored	explore	VERB
cet-2962	19	14	the	the	DET
cet-2962	19	15	mechanism	mechanism	NOUN
cet-2962	19	16	of	of	ADP
cet-2962	19	17	gaseous	gaseous	ADJ
cet-2962	19	18	hydrogenation	hydrogenation	NOUN
cet-2962	19	19	of	of	ADP
cet-2962	19	20	acrolein	acrolein	PROPN
cet-2962	19	21	by	by	ADP
cet-2962	19	22	density	density	NOUN
cet-2962	19	23	functional	functional	ADJ
cet-2962	19	24	theory	theory	NOUN
cet-2962	19	25	.	.	PUNCT
cet-2962	20	1	using	use	VERB
cet-2962	20	2	quantum	quantum	ADJ
cet-2962	20	3	chemistry	chemistry	NOUN
cet-2962	20	4	calculations	calculation	NOUN
cet-2962	20	5	,	,	PUNCT
cet-2962	20	6	all	all	DET
cet-2962	20	7	the	the	DET
cet-2962	20	8	possible	possible	ADJ
cet-2962	20	9	reaction	reaction	NOUN
cet-2962	20	10	channels	channel	NOUN
cet-2962	20	11	for	for	ADP
cet-2962	20	12	the	the	DET
cet-2962	20	13	hydrogenation	hydrogenation	NOUN
cet-2962	20	14	of	of	ADP
cet-2962	20	15	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	20	16	with	with	ADP
cet-2962	20	17	hydrogen	hydrogen	NOUN
cet-2962	20	18	molecule	molecule	NOUN
cet-2962	20	19	(	(	PUNCT
cet-2962	20	20	hereinafter	hereinafter	NOUN
cet-2962	20	21	referred	refer	VERB
cet-2962	20	22	to	to	ADP
cet-2962	20	23	as	as	ADP
cet-2962	20	24	molecular	molecular	ADJ
cet-2962	20	25	hydrogenation	hydrogenation	NOUN
cet-2962	20	26	)	)	PUNCT
cet-2962	20	27	and	and	CCONJ
cet-2962	20	28	hydrogen	hydrogen	PROPN
cet-2962	20	29	319	319	NUM
cet-2962	20	30	doi	doi	NOUN
cet-2962	20	31	:	:	PUNCT
cet-2962	20	32	10.3303	10.3303	NUM
cet-2962	20	33	/	/	SYM
cet-2962	20	34	cet1865054	cet1865054	NOUN
cet-2962	20	35	please	please	INTJ
cet-2962	20	36	cite	cite	VERB
cet-2962	20	37	this	this	DET
cet-2962	20	38	article	article	NOUN
cet-2962	20	39	as	as	ADP
cet-2962	20	40	:	:	PUNCT
cet-2962	20	41	yonglun	yonglun	ADJ
cet-2962	20	42	tang	tang	NOUN
cet-2962	20	43	,	,	PUNCT
cet-2962	20	44	2018	2018	NUM
cet-2962	20	45	,	,	PUNCT
cet-2962	20	46	theoretical	theoretical	ADJ
cet-2962	20	47	study	study	NOUN
cet-2962	20	48	on	on	ADP
cet-2962	20	49	gaseous	gaseous	ADJ
cet-2962	20	50	hydrogenation	hydrogenation	NOUN
cet-2962	20	51	reaction	reaction	NOUN
cet-2962	20	52	of	of	ADP
cet-2962	20	53	crotonaldehyde	crotonaldehyde	PROPN
cet-2962	20	54	,	,	PUNCT
cet-2962	20	55	chemical	chemical	NOUN
cet-2962	20	56	engineering	engineering	NOUN
cet-2962	20	57	transactions	transaction	NOUN
cet-2962	20	58	,	,	PUNCT
cet-2962	20	59	65	65	NUM
cet-2962	20	60	,	,	PUNCT
cet-2962	20	61	319	319	NUM
cet-2962	20	62	-	-	SYM
cet-2962	20	63	324	324	NUM
cet-2962	20	64	doi	doi	NOUN
cet-2962	20	65	:	:	PUNCT
cet-2962	20	66	10.3303	10.3303	NUM
cet-2962	20	67	/	/	SYM
cet-2962	20	68	cet1865054	cet1865054	ADJ
cet-2962	20	69	atom	atom	NOUN
cet-2962	20	70	(	(	PUNCT
cet-2962	20	71	atomic	atomic	ADJ
cet-2962	20	72	hydrogenation	hydrogenation	NOUN
cet-2962	20	73	)	)	PUNCT
cet-2962	20	74	as	as	ADV
cet-2962	20	75	well	well	ADV
cet-2962	20	76	as	as	ADP
cet-2962	20	77	the	the	DET
cet-2962	20	78	structures	structure	NOUN
cet-2962	20	79	and	and	CCONJ
cet-2962	20	80	energies	energy	NOUN
cet-2962	20	81	of	of	ADP
cet-2962	20	82	each	each	DET
cet-2962	20	83	stationary	stationary	ADJ
cet-2962	20	84	point	point	NOUN
cet-2962	20	85	along	along	ADP
cet-2962	20	86	the	the	DET
cet-2962	20	87	channels	channel	NOUN
cet-2962	20	88	were	be	AUX
cet-2962	20	89	systematically	systematically	ADV
cet-2962	20	90	investigated	investigate	VERB
cet-2962	20	91	.	.	PUNCT
cet-2962	21	1	by	by	ADP
cet-2962	21	2	comparing	compare	VERB
cet-2962	21	3	the	the	DET
cet-2962	21	4	hydrogenation	hydrogenation	NOUN
cet-2962	21	5	mechanisms	mechanism	NOUN
cet-2962	21	6	of	of	ADP
cet-2962	21	7	formaldehyde	formaldehyde	NOUN
cet-2962	21	8	and	and	CCONJ
cet-2962	21	9	propylene	propylene	NOUN
cet-2962	21	10	,	,	PUNCT
cet-2962	21	11	the	the	DET
cet-2962	21	12	effect	effect	NOUN
cet-2962	21	13	of	of	ADP
cet-2962	21	14	conjugation	conjugation	NOUN
cet-2962	21	15	effect	effect	NOUN
cet-2962	21	16	was	be	AUX
cet-2962	21	17	summarized	summarize	VERB
cet-2962	21	18	.	.	PUNCT
cet-2962	22	1	further	far	ADV
cet-2962	22	2	by	by	ADP
cet-2962	22	3	comparing	compare	VERB
cet-2962	22	4	the	the	DET
cet-2962	22	5	results	result	NOUN
cet-2962	22	6	of	of	ADP
cet-2962	22	7	hydrogenation	hydrogenation	NOUN
cet-2962	22	8	with	with	ADP
cet-2962	22	9	acrolein	acrolein	PROPN
cet-2962	22	10	,	,	PUNCT
cet-2962	22	11	the	the	DET
cet-2962	22	12	effect	effect	NOUN
cet-2962	22	13	of	of	ADP
cet-2962	22	14	steric	steric	ADJ
cet-2962	22	15	hindrance	hindrance	NOUN
cet-2962	22	16	on	on	ADP
cet-2962	22	17	the	the	DET
cet-2962	22	18	reaction	reaction	NOUN
cet-2962	22	19	was	be	AUX
cet-2962	22	20	revealed	reveal	VERB
cet-2962	22	21	.	.	PUNCT
cet-2962	23	1	we	we	PRON
cet-2962	23	2	expect	expect	VERB
cet-2962	23	3	our	our	PRON
cet-2962	23	4	results	result	NOUN
cet-2962	23	5	would	would	AUX
cet-2962	23	6	offer	offer	VERB
cet-2962	23	7	some	some	DET
cet-2962	23	8	hints	hint	NOUN
cet-2962	23	9	to	to	ADP
cet-2962	23	10	the	the	DET
cet-2962	23	11	hydrogenation	hydrogenation	NOUN
cet-2962	23	12	mechanism	mechanism	NOUN
cet-2962	23	13	catalyzed	catalyze	VERB
cet-2962	23	14	by	by	ADP
cet-2962	23	15	the	the	DET
cet-2962	23	16	catalyst	catalyst	NOUN
cet-2962	23	17	surface	surface	NOUN
cet-2962	23	18	.	.	PUNCT
cet-2962	24	1	2	2	X
cet-2962	24	2	.	.	X
cet-2962	24	3	computational	computational	ADJ
cet-2962	24	4	methods	method	NOUN
cet-2962	24	5	all	all	DET
cet-2962	24	6	the	the	DET
cet-2962	24	7	calculations	calculation	NOUN
cet-2962	24	8	were	be	AUX
cet-2962	24	9	carried	carry	VERB
cet-2962	24	10	out	out	ADP
cet-2962	24	11	by	by	ADP
cet-2962	24	12	using	use	VERB
cet-2962	24	13	the	the	DET
cet-2962	24	14	gaussian	gaussian	ADJ
cet-2962	24	15	09	09	NUM
cet-2962	24	16	package	package	NOUN
cet-2962	24	17	.	.	PUNCT
cet-2962	25	1	first	first	ADV
cet-2962	25	2	,	,	PUNCT
cet-2962	25	3	the	the	DET
cet-2962	25	4	reactants	reactant	NOUN
cet-2962	25	5	,	,	PUNCT
cet-2962	25	6	transition	transition	NOUN
cet-2962	25	7	states	state	NOUN
cet-2962	25	8	and	and	CCONJ
cet-2962	25	9	products	product	NOUN
cet-2962	25	10	of	of	ADP
cet-2962	25	11	the	the	DET
cet-2962	25	12	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	25	13	hydrogenation	hydrogenation	NOUN
cet-2962	25	14	reaction	reaction	NOUN
cet-2962	25	15	system	system	NOUN
cet-2962	25	16	were	be	AUX
cet-2962	25	17	optimized	optimize	VERB
cet-2962	25	18	by	by	ADP
cet-2962	25	19	using	use	VERB
cet-2962	25	20	the	the	DET
cet-2962	25	21	6	6	NUM
cet-2962	25	22	-	-	SYM
cet-2962	25	23	31	31	NUM
cet-2962	25	24	g	g	NOUN
cet-2962	25	25	(	(	PUNCT
cet-2962	25	26	d	d	PROPN
cet-2962	25	27	,	,	PUNCT
cet-2962	25	28	p	p	NOUN
cet-2962	25	29	)	)	PUNCT
cet-2962	25	30	basis	basis	NOUN
cet-2962	25	31	set	set	NOUN
cet-2962	25	32	at	at	ADP
cet-2962	25	33	the	the	DET
cet-2962	25	34	b3lyp	b3lyp	PROPN
cet-2962	25	35	,	,	PUNCT
cet-2962	25	36	pw91	pw91	PROPN
cet-2962	25	37	and	and	CCONJ
cet-2962	25	38	cbs	cbs	PROPN
cet-2962	25	39	-	-	PUNCT
cet-2962	25	40	apno	apno	NOUN
cet-2962	25	41	levels	level	NOUN
cet-2962	25	42	of	of	ADP
cet-2962	25	43	theory	theory	NOUN
cet-2962	25	44	(	(	PUNCT
cet-2962	25	45	mäki	mäki	PROPN
cet-2962	25	46	-	-	PUNCT
cet-2962	25	47	arvela	arvela	VERB
cet-2962	25	48	et	et	PROPN
cet-2962	25	49	al	al	PROPN
cet-2962	25	50	.	.	PROPN
cet-2962	25	51	,	,	PUNCT
cet-2962	25	52	2005	2005	NUM
cet-2962	25	53	)	)	PUNCT
cet-2962	25	54	.	.	PUNCT
cet-2962	26	1	the	the	DET
cet-2962	26	2	correctness	correctness	NOUN
cet-2962	26	3	of	of	ADP
cet-2962	26	4	the	the	DET
cet-2962	26	5	structures	structure	NOUN
cet-2962	26	6	was	be	AUX
cet-2962	26	7	verified	verify	VERB
cet-2962	26	8	by	by	ADP
cet-2962	26	9	the	the	DET
cet-2962	26	10	frequency	frequency	NOUN
cet-2962	26	11	calculations	calculation	NOUN
cet-2962	26	12	(	(	PUNCT
cet-2962	26	13	reactants	reactant	NOUN
cet-2962	26	14	and	and	CCONJ
cet-2962	26	15	products	product	NOUN
cet-2962	26	16	have	have	VERB
cet-2962	26	17	no	no	DET
cet-2962	26	18	imaginary	imaginary	ADJ
cet-2962	26	19	frequencies	frequency	NOUN
cet-2962	26	20	while	while	SCONJ
cet-2962	26	21	transition	transition	NOUN
cet-2962	26	22	state	state	NOUN
cet-2962	26	23	has	have	VERB
cet-2962	26	24	only	only	ADV
cet-2962	26	25	one	one	NUM
cet-2962	26	26	imaginary	imaginary	ADJ
cet-2962	26	27	frequency	frequency	NOUN
cet-2962	26	28	)	)	PUNCT
cet-2962	26	29	.	.	PUNCT
cet-2962	27	1	then	then	ADV
cet-2962	27	2	,	,	PUNCT
cet-2962	27	3	the	the	DET
cet-2962	27	4	correlation	correlation	NOUN
cet-2962	27	5	between	between	ADP
cet-2962	27	6	the	the	DET
cet-2962	27	7	reactants	reactant	NOUN
cet-2962	27	8	,	,	PUNCT
cet-2962	27	9	the	the	DET
cet-2962	27	10	transition	transition	NOUN
cet-2962	27	11	states	state	NOUN
cet-2962	27	12	and	and	CCONJ
cet-2962	27	13	the	the	DET
cet-2962	27	14	products	product	NOUN
cet-2962	27	15	in	in	ADP
cet-2962	27	16	each	each	DET
cet-2962	27	17	channel	channel	NOUN
cet-2962	27	18	was	be	AUX
cet-2962	27	19	verified	verify	VERB
cet-2962	27	20	by	by	ADP
cet-2962	27	21	the	the	DET
cet-2962	27	22	intrinsic	intrinsic	ADJ
cet-2962	27	23	reaction	reaction	NOUN
cet-2962	27	24	coordinate	coordinate	NOUN
cet-2962	27	25	calculation	calculation	NOUN
cet-2962	27	26	(	(	PUNCT
cet-2962	27	27	irc	irc	NOUN
cet-2962	27	28	)	)	PUNCT
cet-2962	27	29	.	.	PUNCT
cet-2962	28	1	among	among	ADP
cet-2962	28	2	the	the	DET
cet-2962	28	3	three	three	NUM
cet-2962	28	4	methods	method	NOUN
cet-2962	28	5	,	,	PUNCT
cet-2962	28	6	cbs	cbs	PROPN
cet-2962	28	7	-	-	PUNCT
cet-2962	28	8	apno	apno	PROPN
cet-2962	28	9	has	have	VERB
cet-2962	28	10	the	the	DET
cet-2962	28	11	highest	high	ADJ
cet-2962	28	12	accuracy	accuracy	NOUN
cet-2962	28	13	because	because	SCONJ
cet-2962	28	14	it	it	PRON
cet-2962	28	15	uses	use	VERB
cet-2962	28	16	a	a	DET
cet-2962	28	17	qcisd/6	qcisd/6	PROPN
cet-2962	28	18	-	-	SYM
cet-2962	28	19	31	31	NUM
cet-2962	28	20	g	g	NOUN
cet-2962	28	21	(	(	PUNCT
cet-2962	28	22	d	d	PROPN
cet-2962	28	23	,	,	PUNCT
cet-2962	28	24	p	p	NOUN
cet-2962	28	25	)	)	PUNCT
cet-2962	28	26	optimized	optimize	VERB
cet-2962	28	27	geometrical	geometrical	ADJ
cet-2962	28	28	structure	structure	NOUN
cet-2962	28	29	to	to	PART
cet-2962	28	30	perform	perform	VERB
cet-2962	28	31	a	a	DET
cet-2962	28	32	higher	high	ADJ
cet-2962	28	33	level	level	NOUN
cet-2962	28	34	of	of	ADP
cet-2962	28	35	single	single	ADJ
cet-2962	28	36	point	point	NOUN
cet-2962	28	37	energy	energy	NOUN
cet-2962	28	38	correction	correction	NOUN
cet-2962	28	39	,	,	PUNCT
cet-2962	28	40	resulting	result	VERB
cet-2962	28	41	in	in	ADP
cet-2962	28	42	an	an	DET
cet-2962	28	43	absolute	absolute	ADJ
cet-2962	28	44	mean	mean	ADJ
cet-2962	28	45	deviation	deviation	NOUN
cet-2962	28	46	of	of	ADP
cet-2962	28	47	less	less	ADJ
cet-2962	28	48	than	than	ADP
cet-2962	28	49	0.5	0.5	NUM
cet-2962	28	50	kcal	kcal	NOUN
cet-2962	28	51	/	/	SYM
cet-2962	28	52	mol	mol	PROPN
cet-2962	28	53	(	(	PUNCT
cet-2962	28	54	marinelli	marinelli	PROPN
cet-2962	28	55	et	et	PROPN
cet-2962	28	56	al	al	PROPN
cet-2962	28	57	.	.	PROPN
cet-2962	28	58	,	,	PUNCT
cet-2962	28	59	1995	1995	NUM
cet-2962	28	60	)	)	PUNCT
cet-2962	28	61	.	.	PUNCT
cet-2962	29	1	thus	thus	ADV
cet-2962	29	2	,	,	PUNCT
cet-2962	29	3	the	the	DET
cet-2962	29	4	cbs	cbs	PROPN
cet-2962	29	5	-	-	PUNCT
cet-2962	29	6	apno	apno	NOUN
cet-2962	29	7	results	result	NOUN
cet-2962	29	8	can	can	AUX
cet-2962	29	9	be	be	AUX
cet-2962	29	10	used	use	VERB
cet-2962	29	11	as	as	ADP
cet-2962	29	12	a	a	DET
cet-2962	29	13	benchmark	benchmark	NOUN
cet-2962	29	14	for	for	ADP
cet-2962	29	15	other	other	ADJ
cet-2962	29	16	methods	method	NOUN
cet-2962	29	17	.	.	PUNCT
cet-2962	30	1	our	our	PRON
cet-2962	30	2	results	result	NOUN
cet-2962	30	3	showed	show	VERB
cet-2962	30	4	that	that	SCONJ
cet-2962	30	5	results	result	NOUN
cet-2962	30	6	from	from	ADP
cet-2962	30	7	b3lyp	b3lyp	NOUN
cet-2962	30	8	level	level	NOUN
cet-2962	30	9	are	be	AUX
cet-2962	30	10	very	very	ADV
cet-2962	30	11	close	close	ADJ
cet-2962	30	12	to	to	ADP
cet-2962	30	13	those	those	PRON
cet-2962	30	14	of	of	ADP
cet-2962	30	15	cbs	cbs	PROPN
cet-2962	30	16	-	-	PUNCT
cet-2962	30	17	apno	apno	NOUN
cet-2962	30	18	.	.	PUNCT
cet-2962	31	1	in	in	ADP
cet-2962	31	2	fact	fact	NOUN
cet-2962	31	3	,	,	PUNCT
cet-2962	31	4	plenty	plenty	NOUN
cet-2962	31	5	of	of	ADP
cet-2962	31	6	similar	similar	ADJ
cet-2962	31	7	theoretical	theoretical	ADJ
cet-2962	31	8	studies	study	NOUN
cet-2962	31	9	have	have	AUX
cet-2962	31	10	revealed	reveal	VERB
cet-2962	31	11	that	that	SCONJ
cet-2962	31	12	b3lyp	b3lyp	NOUN
cet-2962	31	13	can	can	AUX
cet-2962	31	14	achieve	achieve	VERB
cet-2962	31	15	reasonable	reasonable	ADJ
cet-2962	31	16	results	result	NOUN
cet-2962	31	17	with	with	ADP
cet-2962	31	18	lower	low	ADJ
cet-2962	31	19	time	time	NOUN
cet-2962	31	20	-	-	PUNCT
cet-2962	31	21	consuming	consume	VERB
cet-2962	31	22	(	(	PUNCT
cet-2962	31	23	mohr	mohr	PROPN
cet-2962	31	24	et	et	PROPN
cet-2962	31	25	al	al	PROPN
cet-2962	31	26	.	.	PROPN
cet-2962	31	27	,	,	PUNCT
cet-2962	31	28	2003	2003	NUM
cet-2962	31	29	)	)	PUNCT
cet-2962	31	30	.	.	PUNCT
cet-2962	32	1	therefore	therefore	ADV
cet-2962	32	2	,	,	PUNCT
cet-2962	32	3	on	on	ADP
cet-2962	32	4	the	the	DET
cet-2962	32	5	investigation	investigation	NOUN
cet-2962	32	6	of	of	ADP
cet-2962	32	7	atomic	atomic	ADJ
cet-2962	32	8	hydrogenation	hydrogenation	NOUN
cet-2962	32	9	of	of	ADP
cet-2962	32	10	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	32	11	,	,	PUNCT
cet-2962	32	12	only	only	ADJ
cet-2962	32	13	b3lyp	b3lyp	NUM
cet-2962	32	14	results	result	NOUN
cet-2962	32	15	were	be	AUX
cet-2962	32	16	reported	report	VERB
cet-2962	32	17	.	.	PUNCT
cet-2962	33	1	note	note	VERB
cet-2962	33	2	that	that	SCONJ
cet-2962	33	3	all	all	DET
cet-2962	33	4	the	the	DET
cet-2962	33	5	structural	structural	ADJ
cet-2962	33	6	diagrams	diagram	NOUN
cet-2962	33	7	in	in	ADP
cet-2962	33	8	this	this	DET
cet-2962	33	9	paper	paper	NOUN
cet-2962	33	10	are	be	AUX
cet-2962	33	11	the	the	DET
cet-2962	33	12	results	result	NOUN
cet-2962	33	13	of	of	ADP
cet-2962	33	14	b3lyp/6	b3lyp/6	NOUN
cet-2962	33	15	-	-	PROPN
cet-2962	33	16	31	31	NUM
cet-2962	33	17	g	g	NOUN
cet-2962	33	18	(	(	PUNCT
cet-2962	33	19	d	d	PROPN
cet-2962	33	20	,	,	PUNCT
cet-2962	33	21	p	p	NOUN
cet-2962	33	22	)	)	PUNCT
cet-2962	33	23	level	level	NOUN
cet-2962	33	24	.	.	PUNCT
cet-2962	34	1	3	3	X
cet-2962	34	2	.	.	NOUN
cet-2962	34	3	results	result	NOUN
cet-2962	34	4	and	and	CCONJ
cet-2962	34	5	discussion	discussion	NOUN
cet-2962	34	6	3.1	3.1	NUM
cet-2962	34	7	hydrogenation	hydrogenation	NOUN
cet-2962	34	8	of	of	ADP
cet-2962	34	9	formaldehyde	formaldehyde	NOUN
cet-2962	34	10	and	and	CCONJ
cet-2962	34	11	propylene	propylene	NOUN
cet-2962	34	12	because	because	SCONJ
cet-2962	34	13	c	c	PROPN
cet-2962	34	14	=	=	SYM
cet-2962	34	15	c	c	NOUN
cet-2962	34	16	and	and	CCONJ
cet-2962	34	17	c	c	X
cet-2962	34	18	=	=	NOUN
cet-2962	34	19	o	o	NOUN
cet-2962	34	20	double	double	ADJ
cet-2962	34	21	bonds	bond	NOUN
cet-2962	34	22	are	be	AUX
cet-2962	34	23	simultaneously	simultaneously	ADV
cet-2962	34	24	existed	exist	VERB
cet-2962	34	25	in	in	ADP
cet-2962	34	26	the	the	DET
cet-2962	34	27	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	34	28	molecule	molecule	NOUN
cet-2962	34	29	,	,	PUNCT
cet-2962	34	30	the	the	DET
cet-2962	34	31	selectivity	selectivity	NOUN
cet-2962	34	32	of	of	ADP
cet-2962	34	33	hydrogenation	hydrogenation	NOUN
cet-2962	34	34	reaction	reaction	NOUN
cet-2962	34	35	will	will	AUX
cet-2962	34	36	be	be	AUX
cet-2962	34	37	definitely	definitely	ADV
cet-2962	34	38	affected	affect	VERB
cet-2962	34	39	by	by	ADP
cet-2962	34	40	conjugation	conjugation	NOUN
cet-2962	34	41	effect	effect	NOUN
cet-2962	34	42	.	.	PUNCT
cet-2962	35	1	therefore	therefore	ADV
cet-2962	35	2	,	,	PUNCT
cet-2962	35	3	it	it	PRON
cet-2962	35	4	is	be	AUX
cet-2962	35	5	necessary	necessary	ADJ
cet-2962	35	6	to	to	PART
cet-2962	35	7	study	study	VERB
cet-2962	35	8	the	the	DET
cet-2962	35	9	hydrogenation	hydrogenation	NOUN
cet-2962	35	10	reactions	reaction	NOUN
cet-2962	35	11	of	of	ADP
cet-2962	35	12	formaldehyde	formaldehyde	NOUN
cet-2962	35	13	and	and	CCONJ
cet-2962	35	14	propylene	propylene	NOUN
cet-2962	35	15	with	with	ADP
cet-2962	35	16	the	the	DET
cet-2962	35	17	isolated	isolated	ADJ
cet-2962	35	18	c	c	NOUN
cet-2962	35	19	=	=	NOUN
cet-2962	35	20	o	o	NOUN
cet-2962	35	21	and	and	CCONJ
cet-2962	35	22	c	c	X
cet-2962	35	23	=	=	NOUN
cet-2962	35	24	c	c	NOUN
cet-2962	35	25	double	double	ADJ
cet-2962	35	26	(	(	PUNCT
cet-2962	35	27	ochterski	ochterski	NOUN
cet-2962	35	28	et	et	PROPN
cet-2962	35	29	al	al	PROPN
cet-2962	35	30	.	.	PROPN
cet-2962	35	31	,	,	PUNCT
cet-2962	35	32	1996	1996	NUM
cet-2962	35	33	)	)	PUNCT
cet-2962	35	34	bonds	bond	NOUN
cet-2962	35	35	before	before	ADP
cet-2962	35	36	the	the	DET
cet-2962	35	37	study	study	NOUN
cet-2962	35	38	of	of	ADP
cet-2962	35	39	hydrogenation	hydrogenation	NOUN
cet-2962	35	40	reaction	reaction	NOUN
cet-2962	35	41	of	of	ADP
cet-2962	35	42	crotonaldehyde	crotonaldehyde	PROPN
cet-2962	35	43	.	.	PUNCT
cet-2962	36	1	due	due	ADP
cet-2962	36	2	to	to	ADP
cet-2962	36	3	presence	presence	NOUN
cet-2962	36	4	of	of	ADP
cet-2962	36	5	the	the	DET
cet-2962	36	6	c	c	PROPN
cet-2962	36	7	=	=	NOUN
cet-2962	36	8	o	o	NOUN
cet-2962	36	9	double	double	ADJ
cet-2962	36	10	bond	bond	NOUN
cet-2962	36	11	in	in	ADP
cet-2962	36	12	formaldehyde	formaldehyde	NOUN
cet-2962	36	13	,	,	PUNCT
cet-2962	36	14	hydrogen	hydrogen	PROPN
cet-2962	36	15	can	can	AUX
cet-2962	36	16	attack	attack	VERB
cet-2962	36	17	either	either	CCONJ
cet-2962	36	18	c	c	PROPN
cet-2962	36	19	or	or	CCONJ
cet-2962	36	20	o	o	PROPN
cet-2962	36	21	atom	atom	NOUN
cet-2962	36	22	,	,	PUNCT
cet-2962	36	23	leading	lead	VERB
cet-2962	36	24	to	to	ADP
cet-2962	36	25	the	the	DET
cet-2962	36	26	product	product	NOUN
cet-2962	36	27	of	of	ADP
cet-2962	36	28	methanol	methanol	NOUN
cet-2962	36	29	for	for	ADP
cet-2962	36	30	molecular	molecular	ADJ
cet-2962	36	31	addition	addition	NOUN
cet-2962	36	32	.	.	PUNCT
cet-2962	37	1	therefore	therefore	ADV
cet-2962	37	2	,	,	PUNCT
cet-2962	37	3	two	two	NUM
cet-2962	37	4	transition	transition	NOUN
cet-2962	37	5	states	state	NOUN
cet-2962	37	6	,	,	PUNCT
cet-2962	37	7	named	name	VERB
cet-2962	37	8	ts1h2→c	ts1h2→c	ADJ
cet-2962	37	9	and	and	CCONJ
cet-2962	37	10	ts1h2→c	ts1h2→c	NOUN
cet-2962	37	11	,	,	PUNCT
cet-2962	37	12	are	be	AUX
cet-2962	37	13	presented	present	VERB
cet-2962	37	14	in	in	ADP
cet-2962	37	15	the	the	DET
cet-2962	37	16	reaction	reaction	NOUN
cet-2962	37	17	of	of	ADP
cet-2962	37	18	formaldehyde	formaldehyde	NOUN
cet-2962	37	19	and	and	CCONJ
cet-2962	37	20	hydrogen	hydrogen	PROPN
cet-2962	37	21	(	(	PUNCT
cet-2962	37	22	petersson	petersson	NOUN
cet-2962	37	23	,	,	PUNCT
cet-2962	37	24	et	et	PROPN
cet-2962	37	25	al	al	PROPN
cet-2962	37	26	.	.	PROPN
cet-2962	37	27	,	,	PUNCT
cet-2962	37	28	1998	1998	NUM
cet-2962	37	29	)	)	PUNCT
cet-2962	37	30	.	.	PUNCT
cet-2962	38	1	likewise	likewise	ADV
cet-2962	38	2	,	,	PUNCT
cet-2962	38	3	in	in	ADP
cet-2962	38	4	the	the	DET
cet-2962	38	5	reaction	reaction	NOUN
cet-2962	38	6	of	of	ADP
cet-2962	38	7	propylene	propylene	NOUN
cet-2962	38	8	and	and	CCONJ
cet-2962	38	9	hydrogen	hydrogen	NOUN
cet-2962	38	10	,	,	PUNCT
cet-2962	38	11	hydrogen	hydrogen	NOUN
cet-2962	38	12	can	can	AUX
cet-2962	38	13	also	also	ADV
cet-2962	38	14	attack	attack	VERB
cet-2962	38	15	c2	c2	PROPN
cet-2962	38	16	or	or	CCONJ
cet-2962	38	17	c3	c3	PROPN
cet-2962	38	18	,	,	PUNCT
cet-2962	38	19	producing	produce	VERB
cet-2962	38	20	the	the	DET
cet-2962	38	21	same	same	ADJ
cet-2962	38	22	product	product	NOUN
cet-2962	38	23	of	of	ADP
cet-2962	38	24	propane	propane	NOUN
cet-2962	38	25	.	.	PUNCT
cet-2962	39	1	this	this	DET
cet-2962	39	2	reaction	reaction	NOUN
cet-2962	39	3	also	also	ADV
cet-2962	39	4	has	have	VERB
cet-2962	39	5	two	two	NUM
cet-2962	39	6	different	different	ADJ
cet-2962	39	7	transition	transition	NOUN
cet-2962	39	8	states	state	NOUN
cet-2962	39	9	(	(	PUNCT
cet-2962	39	10	ts3h2→c2	ts3h2→c2	NOUN
cet-2962	39	11	and	and	CCONJ
cet-2962	39	12	ts4h2→c3	ts4h2→c3	NOUN
cet-2962	39	13	)	)	PUNCT
cet-2962	39	14	.	.	PUNCT
cet-2962	40	1	the	the	DET
cet-2962	40	2	possible	possible	ADJ
cet-2962	40	3	reaction	reaction	NOUN
cet-2962	40	4	channels	channel	NOUN
cet-2962	40	5	are	be	AUX
cet-2962	40	6	designed	design	VERB
cet-2962	40	7	as	as	SCONJ
cet-2962	40	8	follows	follow	VERB
cet-2962	40	9	(	(	PUNCT
cet-2962	40	10	reyes	reyes	PROPN
cet-2962	40	11	et	et	PROPN
cet-2962	40	12	al	al	PROPN
cet-2962	40	13	.	.	PROPN
cet-2962	40	14	,	,	PUNCT
cet-2962	40	15	2002	2002	NUM
cet-2962	40	16	):	):	PUNCT
cet-2962	40	17	ch2o+h2→	ch2o+h2→	NUM
cet-2962	40	18	→ch3oh	→ch3oh	ADV
cet-2962	40	19	(	(	PUNCT
cet-2962	40	20	1	1	NUM
cet-2962	40	21	)	)	PUNCT
cet-2962	40	22	ch2o+h2→	ch2o+h2→	NUM
cet-2962	40	23	→ch3oh	→ch3oh	ADV
cet-2962	40	24	(	(	PUNCT
cet-2962	40	25	2	2	X
cet-2962	40	26	)	)	PUNCT
cet-2962	40	27	ch3chch2→	ch3chch2→	NOUN
cet-2962	40	28	→ch3ch2ch3	→ch3ch2ch3	NOUN
cet-2962	40	29	(	(	PUNCT
cet-2962	40	30	3	3	X
cet-2962	40	31	)	)	PUNCT
cet-2962	40	32	ch3chch2→	ch3chch2→	NOUN
cet-2962	40	33	→ch3ch2ch3	→ch3ch2ch3	NOUN
cet-2962	40	34	(	(	PUNCT
cet-2962	40	35	4	4	NUM
cet-2962	40	36	)	)	PUNCT
cet-2962	40	37	in	in	ADP
cet-2962	40	38	table	table	NOUN
cet-2962	40	39	1	1	NUM
cet-2962	40	40	,	,	PUNCT
cet-2962	40	41	we	we	PRON
cet-2962	40	42	list	list	VERB
cet-2962	40	43	the	the	DET
cet-2962	40	44	total	total	ADJ
cet-2962	40	45	energies	energy	NOUN
cet-2962	40	46	of	of	ADP
cet-2962	40	47	all	all	DET
cet-2962	40	48	stationary	stationary	ADJ
cet-2962	40	49	points	point	NOUN
cet-2962	40	50	along	along	ADP
cet-2962	40	51	hydrogenation	hydrogenation	NOUN
cet-2962	40	52	reactions	reaction	NOUN
cet-2962	40	53	of	of	ADP
cet-2962	40	54	formaldehyde	formaldehyde	NOUN
cet-2962	40	55	and	and	CCONJ
cet-2962	40	56	propylene	propylene	NOUN
cet-2962	40	57	.	.	PUNCT
cet-2962	41	1	it	it	PRON
cet-2962	41	2	can	can	AUX
cet-2962	41	3	be	be	AUX
cet-2962	41	4	seen	see	VERB
cet-2962	41	5	that	that	SCONJ
cet-2962	41	6	,	,	PUNCT
cet-2962	41	7	at	at	ADP
cet-2962	41	8	the	the	DET
cet-2962	41	9	level	level	NOUN
cet-2962	41	10	of	of	ADP
cet-2962	41	11	cbs	cbs	PROPN
cet-2962	41	12	-	-	PUNCT
cet-2962	41	13	apno	apno	NOUN
cet-2962	41	14	,	,	PUNCT
cet-2962	41	15	the	the	DET
cet-2962	41	16	calculated	calculated	ADJ
cet-2962	41	17	energy	energy	NOUN
cet-2962	41	18	barriers	barrier	NOUN
cet-2962	41	19	are	be	AUX
cet-2962	41	20	291.72	291.72	NUM
cet-2962	41	21	,	,	PUNCT
cet-2962	41	22	400.79	400.79	NUM
cet-2962	41	23	,	,	PUNCT
cet-2962	41	24	345.56	345.56	NUM
cet-2962	41	25	and	and	CCONJ
cet-2962	41	26	366.12	366.12	NUM
cet-2962	41	27	kj	kj	PROPN
cet-2962	41	28	/	/	SYM
cet-2962	41	29	mol	mol	PROPN
cet-2962	41	30	(	(	PUNCT
cet-2962	41	31	reye	reye	PROPN
cet-2962	41	32	,	,	PUNCT
cet-2962	41	33	et	et	PROPN
cet-2962	41	34	al	al	PROPN
cet-2962	41	35	.	.	PROPN
cet-2962	41	36	,	,	PUNCT
cet-2962	41	37	2000	2000	NUM
cet-2962	41	38	)	)	PUNCT
cet-2962	41	39	when	when	SCONJ
cet-2962	41	40	the	the	DET
cet-2962	41	41	reactions	reaction	NOUN
cet-2962	41	42	experience	experience	VERB
cet-2962	41	43	the	the	DET
cet-2962	41	44	transition	transition	NOUN
cet-2962	41	45	states	state	NOUN
cet-2962	41	46	of	of	ADP
cet-2962	41	47	ts1h2→c	ts1h2→c	PROPN
cet-2962	41	48	,	,	PUNCT
cet-2962	41	49	ts2h2→c	ts2h2→c	NOUN
cet-2962	41	50	,	,	PUNCT
cet-2962	41	51	ts3h2→c2	ts3h2→c2	NOUN
cet-2962	41	52	,	,	PUNCT
cet-2962	41	53	ts4h2→c3,respectively	ts4h2→c3,respectively	ADV
cet-2962	41	54	.	.	PUNCT
cet-2962	42	1	note	note	VERB
cet-2962	42	2	that	that	SCONJ
cet-2962	42	3	these	these	DET
cet-2962	42	4	values	value	NOUN
cet-2962	42	5	are	be	AUX
cet-2962	42	6	close	close	ADJ
cet-2962	42	7	to	to	ADP
cet-2962	42	8	the	the	DET
cet-2962	42	9	corresponding	corresponding	ADJ
cet-2962	42	10	results	result	NOUN
cet-2962	42	11	obtained	obtain	VERB
cet-2962	42	12	at	at	ADP
cet-2962	42	13	the	the	DET
cet-2962	42	14	b3lyp	b3lyp	NOUN
cet-2962	42	15	level	level	NOUN
cet-2962	42	16	(	(	PUNCT
cet-2962	42	17	the	the	DET
cet-2962	42	18	difference	difference	NOUN
cet-2962	42	19	is	be	AUX
cet-2962	42	20	less	less	ADJ
cet-2962	42	21	than	than	ADP
cet-2962	42	22	5.4	5.4	NUM
cet-2962	42	23	kj	kj	PROPN
cet-2962	42	24	/	/	SYM
cet-2962	42	25	mol	mol	ADP
cet-2962	42	26	except	except	SCONJ
cet-2962	42	27	ts2	ts2	PROPN
cet-2962	42	28	)	)	PUNCT
cet-2962	42	29	,	,	PUNCT
cet-2962	42	30	but	but	CCONJ
cet-2962	42	31	deviate	deviate	VERB
cet-2962	42	32	somewhat	somewhat	ADV
cet-2962	42	33	largely	largely	ADV
cet-2962	42	34	from	from	ADP
cet-2962	42	35	those	those	PRON
cet-2962	42	36	of	of	ADP
cet-2962	42	37	pw91	pw91	PROPN
cet-2962	42	38	(	(	PUNCT
cet-2962	42	39	~	~	SYM
cet-2962	42	40	29	29	NUM
cet-2962	42	41	-	-	SYM
cet-2962	42	42	99	99	NUM
cet-2962	42	43	kj	kj	PROPN
cet-2962	42	44	/	/	SYM
cet-2962	42	45	mol	mol	PROPN
cet-2962	42	46	)	)	PUNCT
cet-2962	42	47	.	.	PUNCT
cet-2962	43	1	moreover	moreover	ADV
cet-2962	43	2	,	,	PUNCT
cet-2962	43	3	the	the	DET
cet-2962	43	4	relative	relative	ADJ
cet-2962	43	5	potential	potential	ADJ
cet-2962	43	6	energy	energy	NOUN
cet-2962	43	7	surface	surface	NOUN
cet-2962	43	8	in	in	ADP
cet-2962	43	9	the	the	DET
cet-2962	43	10	hydrogenation	hydrogenation	NOUN
cet-2962	43	11	reaction	reaction	NOUN
cet-2962	43	12	is	be	AUX
cet-2962	43	13	shown	show	VERB
cet-2962	43	14	in	in	ADP
cet-2962	43	15	fig	fig	NOUN
cet-2962	43	16	.	.	PUNCT
cet-2962	44	1	1	1	X
cet-2962	44	2	.	.	X
cet-2962	44	3	it	it	PRON
cet-2962	44	4	can	can	AUX
cet-2962	44	5	be	be	AUX
cet-2962	44	6	intuitively	intuitively	ADV
cet-2962	44	7	seen	see	VERB
cet-2962	44	8	that	that	SCONJ
cet-2962	44	9	hydrogenation	hydrogenation	NOUN
cet-2962	44	10	of	of	ADP
cet-2962	44	11	formaldehyde	formaldehyde	NOUN
cet-2962	44	12	releases	release	NOUN
cet-2962	44	13	heat	heat	NOUN
cet-2962	44	14	of	of	ADP
cet-2962	44	15	74.80	74.80	NUM
cet-2962	44	16	kj	kj	PROPN
cet-2962	44	17	/	/	SYM
cet-2962	44	18	mol	mol	NOUN
cet-2962	44	19	while	while	SCONJ
cet-2962	44	20	hydrogenation	hydrogenation	NOUN
cet-2962	44	21	of	of	ADP
cet-2962	44	22	propylene	propylene	NOUN
cet-2962	44	23	releases	release	VERB
cet-2962	44	24	heat	heat	NOUN
cet-2962	44	25	of	of	ADP
cet-2962	44	26	124.62	124.62	NUM
cet-2962	44	27	kj	kj	NOUN
cet-2962	44	28	/	/	SYM
cet-2962	44	29	mol	mol	NOUN
cet-2962	44	30	at	at	ADP
cet-2962	44	31	the	the	DET
cet-2962	44	32	b3lyp	b3lyp	NUM
cet-2962	44	33	level	level	NOUN
cet-2962	44	34	.	.	PUNCT
cet-2962	45	1	therefore	therefore	ADV
cet-2962	45	2	,	,	PUNCT
cet-2962	45	3	hydrogenation	hydrogenation	NOUN
cet-2962	45	4	of	of	ADP
cet-2962	45	5	c	c	PROPN
cet-2962	45	6	=	=	NOUN
cet-2962	45	7	c	c	NOUN
cet-2962	45	8	bond	bond	NOUN
cet-2962	45	9	is	be	AUX
cet-2962	45	10	more	more	ADV
cet-2962	45	11	favorable	favorable	ADJ
cet-2962	45	12	than	than	ADP
cet-2962	45	13	c	c	NOUN
cet-2962	45	14	=	=	NOUN
cet-2962	45	15	o	o	NOUN
cet-2962	45	16	bond	bond	NOUN
cet-2962	45	17	from	from	ADP
cet-2962	45	18	the	the	DET
cet-2962	45	19	viewpoint	viewpoint	NOUN
cet-2962	45	20	of	of	ADP
cet-2962	45	21	thermodynamics	thermodynamic	NOUN
cet-2962	45	22	,	,	PUNCT
cet-2962	45	23	but	but	CCONJ
cet-2962	45	24	the	the	DET
cet-2962	45	25	dynamic	dynamic	ADJ
cet-2962	45	26	results	result	NOUN
cet-2962	45	27	are	be	AUX
cet-2962	45	28	opposite	opposite	ADJ
cet-2962	45	29	.	.	PUNCT
cet-2962	46	1	chts	cht	NOUN
cet-2962	46	2	→2	→2	NOUN
cet-2962	46	3	1	1	NUM
cet-2962	46	4	ohts	oht	NOUN
cet-2962	46	5	→2	→2	NOUN
cet-2962	46	6	2	2	NUM
cet-2962	46	7	22	22	NUM
cet-2962	46	8	3	3	NUM
cet-2962	46	9	chts	cht	NOUN
cet-2962	46	10	→	→	SYM
cet-2962	46	11	32	32	NUM
cet-2962	46	12	4	4	NUM
cet-2962	46	13	chts	cht	NOUN
cet-2962	46	14	→	→	SYM
cet-2962	46	15	320	320	NUM
cet-2962	46	16	table	table	NOUN
cet-2962	46	17	1	1	NUM
cet-2962	46	18	:	:	PUNCT
cet-2962	46	19	energies	energy	NOUN
cet-2962	46	20	of	of	ADP
cet-2962	46	21	reaction	reaction	NOUN
cet-2962	46	22	complex	complex	NOUN
cet-2962	46	23	(	(	PUNCT
cet-2962	46	24	rc	rc	PROPN
cet-2962	46	25	)	)	PUNCT
cet-2962	46	26	,	,	PUNCT
cet-2962	46	27	transition	transition	NOUN
cet-2962	46	28	states	state	NOUN
cet-2962	46	29	(	(	PUNCT
cet-2962	46	30	ts	ts	NOUN
cet-2962	46	31	)	)	PUNCT
cet-2962	46	32	and	and	CCONJ
cet-2962	46	33	products	product	NOUN
cet-2962	46	34	(	(	PUNCT
cet-2962	46	35	p	p	NOUN
cet-2962	46	36	)	)	PUNCT
cet-2962	46	37	in	in	ADP
cet-2962	46	38	the	the	DET
cet-2962	46	39	hydrogenation	hydrogenation	NOUN
cet-2962	46	40	reaction	reaction	NOUN
cet-2962	46	41	of	of	ADP
cet-2962	46	42	formaldehyde	formaldehyde	NOUN
cet-2962	46	43	and	and	CCONJ
cet-2962	46	44	propylene	propylene	NOUN
cet-2962	46	45	.	.	PUNCT
cet-2962	47	1	a	a	DET
cet-2962	47	2	e(a.u	e(a.u	NOUN
cet-2962	47	3	.	.	PUNCT
cet-2962	47	4	)	)	PUNCT
cet-2962	47	5	zpe(a.u	zpe(a.u	PROPN
cet-2962	47	6	.	.	PUNCT
cet-2962	47	7	)	)	PUNCT
cet-2962	48	1	∆e(kj	∆e(kj	PROPN
cet-2962	48	2	/	/	SYM
cet-2962	48	3	mol	mol	PROPN
cet-2962	48	4	)	)	PUNCT
cet-2962	48	5	b3lyp	b3lyp	PUNCT
cet-2962	49	1	pw91	pw91	PROPN
cet-2962	49	2	cbsapno	cbsapno	PROPN
cet-2962	49	3	b3lyp	b3lyp	PROPN
cet-2962	50	1	pw91	pw91	PROPN
cet-2962	50	2	cbsapno	cbsapno	PROPN
cet-2962	50	3	b3lyp	b3lyp	PROPN
cet-2962	51	1	pw91	pw91	PROPN
cet-2962	51	2	cbsapno	cbsapno	NOUN
cet-2962	51	3	channel	channel	NOUN
cet-2962	51	4	s	s	PART
cet-2962	51	5	1	1	NUM
cet-2962	51	6	,	,	PUNCT
cet-2962	51	7	2	2	NUM
cet-2962	51	8	rc	rc	PROPN
cet-2962	51	9	-115.6837	-115.6837	PUNCT
cet-2962	51	10	-115.6314	-115.6314	VERB
cet-2962	51	11	-115.4989	-115.4989	ADV
cet-2962	51	12	0.0396	0.0396	NUM
cet-2962	51	13	0.0390	0.0390	NUM
cet-2962	51	14	0.0382	0.0382	NUM
cet-2962	51	15	0	0	NUM
cet-2962	51	16	0	0	NUM
cet-2962	51	17	0	0	NUM
cet-2962	52	1	p	p	NOUN
cet-2962	52	2	-115.7240	-115.7240	PROPN
cet-2962	52	3	-115.7240	-115.7240	NOUN
cet-2962	52	4	-115.5449	-115.5449	PROPN
cet-2962	52	5	0.0514	0.0514	NUM
cet-2962	52	6	0.0514	0.0514	NUM
cet-2962	52	7	0.0508	0.0508	NUM
cet-2962	52	8	-74.80	-74.80	PUNCT
cet-2962	52	9	-79.47	-79.47	PROPN
cet-2962	52	10	-87.64	-87.64	PROPN
cet-2962	52	11	-115.5731	-115.5731	PROPN
cet-2962	53	1	-115.5336	-115.5336	INTJ
cet-2962	53	2	-115.3918	-115.3918	PROPN
cet-2962	53	3	0.0423	0.0423	NUM
cet-2962	53	4	0.0411	0.0411	NUM
cet-2962	53	5	0.0422	0.0422	NUM
cet-2962	54	1	297.16	297.16	NUM
cet-2962	54	2	262.50	262.50	NUM
cet-2962	54	3	291.72	291.72	NUM
cet-2962	54	4	-115.5569	-115.5569	NUM
cet-2962	54	5	-115.5165	-115.5165	PROPN
cet-2962	54	6	-115.3499	-115.3499	NUM
cet-2962	54	7	0.0405	0.0405	NUM
cet-2962	54	8	0.0390	0.0390	NUM
cet-2962	54	9	0.0419	0.0419	NUM
cet-2962	54	10	335.01	335.01	NUM
cet-2962	54	11	301.52	301.52	NUM
cet-2962	54	12	400.79	400.79	NUM
cet-2962	54	13	channel	channel	NOUN
cet-2962	54	14	s	s	PART
cet-2962	54	15	3	3	NUM
cet-2962	54	16	,	,	PUNCT
cet-2962	54	17	4	4	NUM
cet-2962	54	18	rc	rc	PROPN
cet-2962	54	19	-119.0960	-119.0960	NUM
cet-2962	54	20	-119.0185	-119.0185	NUM
cet-2962	54	21	-118.8130	-118.8130	ADP
cet-2962	54	22	0.0918	0.0918	NUM
cet-2962	54	23	0.0898	0.0898	NUM
cet-2962	54	24	0.0887	0.0887	NUM
cet-2962	54	25	0	0	NUM
cet-2962	54	26	0	0	NUM
cet-2962	54	27	0	0	NUM
cet-2962	55	1	p	p	NOUN
cet-2962	55	2	-119.1554	-119.1554	PUNCT
cet-2962	55	3	-119.0802	-119.0802	PROPN
cet-2962	55	4	-118.8727	-118.8727	PROPN
cet-2962	55	5	0.1037	0.1037	NUM
cet-2962	55	6	0.1015	0.1015	NUM
cet-2962	55	7	0.1009	0.1009	NUM
cet-2962	55	8	-124.62	-124.62	PROPN
cet-2962	55	9	-131.58	-131.58	PROPN
cet-2962	55	10	124.72	124.72	NUM
cet-2962	55	11	-118.9651	-118.9651	NOUN
cet-2962	55	12	-118.9026	-118.9026	PUNCT
cet-2962	55	13	-118.6825	-118.6825	PROPN
cet-2962	55	14	0.0932	0.0932	NUM
cet-2962	55	15	0.0913	0.0913	NUM
cet-2962	55	16	0.0898	0.0898	NUM
cet-2962	55	17	347.38	347.38	NUM
cet-2962	55	18	308.10	308.10	NUM
cet-2962	55	19	345.56	345.56	NUM
cet-2962	55	20	-118.9587	-118.9587	ADJ
cet-2962	55	21	-118.8972	-118.8972	NUM
cet-2962	55	22	-118.6743	-118.6743	NUM
cet-2962	55	23	0.0925	0.0925	NUM
cet-2962	55	24	0.0908	0.0908	NUM
cet-2962	55	25	0.0894	0.0894	NUM
cet-2962	55	26	362.33	362.33	NUM
cet-2962	55	27	320.99	320.99	NUM
cet-2962	55	28	366.12	366.12	NUM
cet-2962	55	29	a	a	DET
cet-2962	55	30	basis	basis	NOUN
cet-2962	55	31	sets	set	NOUN
cet-2962	55	32	of	of	ADP
cet-2962	55	33	6	6	NUM
cet-2962	55	34	-	-	PUNCT
cet-2962	55	35	31g(d	31g(d	NOUN
cet-2962	55	36	,	,	PUNCT
cet-2962	55	37	p	p	NOUN
cet-2962	55	38	)	)	PUNCT
cet-2962	55	39	.	.	PUNCT
cet-2962	56	1	figure	figure	VERB
cet-2962	56	2	1	1	NUM
cet-2962	56	3	:	:	PUNCT
cet-2962	56	4	relative	relative	ADJ
cet-2962	56	5	energy	energy	NOUN
cet-2962	56	6	difference	difference	NOUN
cet-2962	56	7	diagram	diagram	NOUN
cet-2962	56	8	of	of	ADP
cet-2962	56	9	reaction	reaction	NOUN
cet-2962	56	10	complex	complex	NOUN
cet-2962	56	11	,	,	PUNCT
cet-2962	56	12	transition	transition	NOUN
cet-2962	56	13	states	state	NOUN
cet-2962	56	14	and	and	CCONJ
cet-2962	56	15	products	product	NOUN
cet-2962	56	16	along	along	ADP
cet-2962	56	17	hydrogenation	hydrogenation	NOUN
cet-2962	56	18	reaction	reaction	NOUN
cet-2962	56	19	of	of	ADP
cet-2962	56	20	formaldehyde	formaldehyde	NOUN
cet-2962	56	21	and	and	CCONJ
cet-2962	56	22	propylene	propylene	VERB
cet-2962	56	23	the	the	DET
cet-2962	56	24	reaction	reaction	NOUN
cet-2962	56	25	barrier	barrier	NOUN
cet-2962	56	26	of	of	ADP
cet-2962	56	27	molecular	molecular	ADJ
cet-2962	56	28	hydrogenation	hydrogenation	NOUN
cet-2962	56	29	of	of	ADP
cet-2962	56	30	formaldehyde	formaldehyde	NOUN
cet-2962	56	31	has	have	AUX
cet-2962	56	32	been	be	AUX
cet-2962	56	33	reported	report	VERB
cet-2962	56	34	.	.	PUNCT
cet-2962	57	1	at	at	ADP
cet-2962	57	2	the	the	DET
cet-2962	57	3	same	same	ADJ
cet-2962	57	4	level	level	NOUN
cet-2962	57	5	of	of	ADP
cet-2962	57	6	theory	theory	NOUN
cet-2962	57	7	,	,	PUNCT
cet-2962	57	8	the	the	DET
cet-2962	57	9	results	result	NOUN
cet-2962	57	10	are	be	AUX
cet-2962	57	11	almost	almost	ADV
cet-2962	57	12	identical	identical	ADJ
cet-2962	57	13	to	to	ADP
cet-2962	57	14	us	we	PRON
cet-2962	57	15	.	.	PUNCT
cet-2962	58	1	in	in	ADP
cet-2962	58	2	addition	addition	NOUN
cet-2962	58	3	,	,	PUNCT
cet-2962	58	4	we	we	PRON
cet-2962	58	5	have	have	AUX
cet-2962	58	6	also	also	ADV
cet-2962	58	7	got	get	VERB
cet-2962	58	8	the	the	DET
cet-2962	58	9	transition	transition	NOUN
cet-2962	58	10	state	state	NOUN
cet-2962	58	11	of	of	ADP
cet-2962	58	12	hydrogen	hydrogen	NOUN
cet-2962	58	13	attacking	attack	VERB
cet-2962	58	14	oxygen	oxygen	NOUN
cet-2962	58	15	atom	atom	NOUN
cet-2962	58	16	.	.	PUNCT
cet-2962	59	1	in	in	ADP
cet-2962	59	2	this	this	DET
cet-2962	59	3	process	process	NOUN
cet-2962	59	4	,	,	PUNCT
cet-2962	59	5	the	the	DET
cet-2962	59	6	hydrogen	hydrogen	NOUN
cet-2962	59	7	molecule	molecule	NOUN
cet-2962	59	8	begins	begin	VERB
cet-2962	59	9	to	to	PART
cet-2962	59	10	dissociate	dissociate	VERB
cet-2962	59	11	firstly	firstly	ADV
cet-2962	59	12	,	,	PUNCT
cet-2962	59	13	at	at	ADP
cet-2962	59	14	the	the	DET
cet-2962	59	15	same	same	ADJ
cet-2962	59	16	time	time	NOUN
cet-2962	59	17	two	two	NUM
cet-2962	59	18	hydrogen	hydrogen	NOUN
cet-2962	59	19	atoms	atom	NOUN
cet-2962	59	20	respectively	respectively	ADV
cet-2962	59	21	approach	approach	VERB
cet-2962	59	22	to	to	ADP
cet-2962	59	23	the	the	DET
cet-2962	59	24	c1	c1	PROPN
cet-2962	59	25	and	and	CCONJ
cet-2962	59	26	o2	o2	ADJ
cet-2962	59	27	atoms	atom	NOUN
cet-2962	59	28	.	.	PUNCT
cet-2962	60	1	when	when	SCONJ
cet-2962	60	2	the	the	DET
cet-2962	60	3	distance	distance	NOUN
cet-2962	60	4	between	between	ADP
cet-2962	60	5	h6	h6	PROPN
cet-2962	60	6	and	and	CCONJ
cet-2962	60	7	c1	c1	PROPN
cet-2962	60	8	atoms	atom	NOUN
cet-2962	60	9	is	be	AUX
cet-2962	60	10	about	about	ADV
cet-2962	60	11	0.21	0.21	NUM
cet-2962	60	12	nm	nm	NOUN
cet-2962	60	13	,	,	PUNCT
cet-2962	60	14	h6	h6	PROPN
cet-2962	60	15	starts	start	VERB
cet-2962	60	16	to	to	PART
cet-2962	60	17	shift	shift	VERB
cet-2962	60	18	slowly	slowly	ADV
cet-2962	60	19	to	to	ADP
cet-2962	60	20	c1	c1	PROPN
cet-2962	60	21	until	until	ADP
cet-2962	60	22	the	the	DET
cet-2962	60	23	bond	bond	NOUN
cet-2962	60	24	formation	formation	NOUN
cet-2962	60	25	between	between	ADP
cet-2962	60	26	h5	h5	PROPN
cet-2962	60	27	and	and	CCONJ
cet-2962	60	28	o2	o2	PROPN
cet-2962	60	29	.	.	PUNCT
cet-2962	61	1	after	after	ADP
cet-2962	61	2	that	that	PRON
cet-2962	61	3	,	,	PUNCT
cet-2962	61	4	the	the	DET
cet-2962	61	5	distance	distance	NOUN
cet-2962	61	6	between	between	ADP
cet-2962	61	7	h6	h6	PROPN
cet-2962	61	8	and	and	CCONJ
cet-2962	61	9	c1	c1	PROPN
cet-2962	61	10	atoms	atom	NOUN
cet-2962	61	11	is	be	AUX
cet-2962	61	12	drastically	drastically	ADV
cet-2962	61	13	reduced	reduce	VERB
cet-2962	61	14	,	,	PUNCT
cet-2962	61	15	and	and	CCONJ
cet-2962	61	16	finally	finally	ADV
cet-2962	61	17	h6	h6	PROPN
cet-2962	61	18	-	-	PUNCT
cet-2962	61	19	c1	c1	PROPN
cet-2962	61	20	bond	bond	NOUN
cet-2962	61	21	is	be	AUX
cet-2962	61	22	formed	form	VERB
cet-2962	61	23	.	.	PUNCT
cet-2962	62	1	3.2	3.2	NUM
cet-2962	62	2	molecular	molecular	ADJ
cet-2962	62	3	hydrogenation	hydrogenation	NOUN
cet-2962	62	4	of	of	ADP
cet-2962	62	5	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	62	6	there	there	PRON
cet-2962	62	7	are	be	VERB
cet-2962	62	8	four	four	NUM
cet-2962	62	9	isomers	isomer	NOUN
cet-2962	62	10	of	of	ADP
cet-2962	62	11	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	62	12	,	,	PUNCT
cet-2962	62	13	i.e.	i.e.	X
cet-2962	62	14	,	,	PUNCT
cet-2962	62	15	e	e	NOUN
cet-2962	62	16	-	-	NOUN
cet-2962	62	17	trans	trans	NOUN
cet-2962	62	18	-	-	NOUN
cet-2962	62	19	ch3chchcho	ch3chchcho	ADJ
cet-2962	62	20	,	,	PUNCT
cet-2962	62	21	e	e	NOUN
cet-2962	62	22	-	-	NOUN
cet-2962	62	23	cis	cis	NOUN
cet-2962	62	24	-	-	PUNCT
cet-2962	62	25	ch3chchcho	ch3chchcho	NOUN
cet-2962	62	26	,	,	PUNCT
cet-2962	62	27	z	z	NOUN
cet-2962	62	28	-	-	PUNCT
cet-2962	62	29	cisch3chchcho	cisch3chchcho	NOUN
cet-2962	62	30	and	and	CCONJ
cet-2962	62	31	z	z	PROPN
cet-2962	62	32	-	-	PUNCT
cet-2962	62	33	trans	trans	NOUN
cet-2962	62	34	-	-	NOUN
cet-2962	62	35	ch3chchcho	ch3chchcho	NOUN
cet-2962	62	36	.	.	PUNCT
cet-2962	63	1	we	we	PRON
cet-2962	63	2	first	first	ADV
cet-2962	63	3	optimized	optimize	VERB
cet-2962	63	4	the	the	DET
cet-2962	63	5	geometrical	geometrical	ADJ
cet-2962	63	6	structures	structure	NOUN
cet-2962	63	7	for	for	ADP
cet-2962	63	8	these	these	DET
cet-2962	63	9	four	four	NUM
cet-2962	63	10	isomers	isomer	NOUN
cet-2962	63	11	at	at	ADP
cet-2962	63	12	the	the	DET
cet-2962	63	13	b3lyp	b3lyp	NUM
cet-2962	63	14	level	level	NOUN
cet-2962	63	15	.	.	PUNCT
cet-2962	64	1	results	result	NOUN
cet-2962	64	2	showed	show	VERB
cet-2962	64	3	that	that	SCONJ
cet-2962	64	4	relative	relative	ADJ
cet-2962	64	5	to	to	ADP
cet-2962	64	6	e	e	NOUN
cet-2962	64	7	-	-	NOUN
cet-2962	64	8	trans	trans	NOUN
cet-2962	64	9	-	-	NOUN
cet-2962	64	10	ch3chchcho	ch3chchcho	PROPN
cet-2962	64	11	,	,	PUNCT
cet-2962	64	12	the	the	DET
cet-2962	64	13	energy	energy	NOUN
cet-2962	64	14	differences	difference	NOUN
cet-2962	64	15	for	for	ADP
cet-2962	64	16	e	e	NOUN
cet-2962	64	17	-	-	NOUN
cet-2962	64	18	cis	cis	NOUN
cet-2962	64	19	-	-	PUNCT
cet-2962	64	20	ch3chchcho	ch3chchcho	NOUN
cet-2962	64	21	,	,	PUNCT
cet-2962	64	22	z	z	NOUN
cet-2962	64	23	-	-	PUNCT
cet-2962	64	24	cis	cis	NOUN
cet-2962	64	25	-	-	PUNCT
cet-2962	64	26	ch3chchcho	ch3chchcho	NOUN
cet-2962	64	27	and	and	CCONJ
cet-2962	64	28	z	z	NOUN
cet-2962	64	29	-	-	PUNCT
cet-2962	64	30	trans	trans	VERB
cet-2962	64	31	-	-	PROPN
cet-2962	64	32	ch3chchcho	ch3chchcho	NOUN
cet-2962	64	33	are	be	AUX
cet-2962	64	34	5.69	5.69	NUM
cet-2962	64	35	,	,	PUNCT
cet-2962	64	36	12.00	12.00	NUM
cet-2962	64	37	and	and	CCONJ
cet-2962	64	38	12.41	12.41	NUM
cet-2962	64	39	kj	kj	PROPN
cet-2962	64	40	/	/	SYM
cet-2962	64	41	mol	mol	PROPN
cet-2962	64	42	,	,	PUNCT
cet-2962	64	43	respectively	respectively	ADV
cet-2962	64	44	.	.	PUNCT
cet-2962	65	1	according	accord	VERB
cet-2962	65	2	to	to	ADP
cet-2962	65	3	the	the	DET
cet-2962	65	4	classical	classical	ADJ
cet-2962	65	5	boltzmann	boltzmann	NOUN
cet-2962	65	6	distribution	distribution	NOUN
cet-2962	65	7	,	,	PUNCT
cet-2962	65	8	the	the	DET
cet-2962	65	9	magnitude	magnitude	NOUN
cet-2962	65	10	ratio	ratio	NOUN
cet-2962	65	11	of	of	ADP
cet-2962	65	12	four	four	NUM
cet-2962	65	13	isomers	isomer	NOUN
cet-2962	65	14	at	at	ADP
cet-2962	65	15	room	room	NOUN
cet-2962	65	16	temperature	temperature	NOUN
cet-2962	65	17	is	be	AUX
cet-2962	65	18	1	1	NUM
cet-2962	65	19	:	:	PUNCT
cet-2962	65	20	0.101	0.101	NUM
cet-2962	65	21	:	:	PUNCT
cet-2962	65	22	0.008	0.008	NUM
cet-2962	65	23	:	:	PUNCT
cet-2962	65	24	0.007	0.007	NUM
cet-2962	65	25	,	,	PUNCT
cet-2962	65	26	meaning	mean	VERB
cet-2962	65	27	the	the	DET
cet-2962	65	28	proportion	proportion	NOUN
cet-2962	65	29	of	of	ADP
cet-2962	65	30	e	e	NOUN
cet-2962	65	31	-	-	NOUN
cet-2962	65	32	trans	tran	NOUN
cet-2962	65	33	-	-	NOUN
cet-2962	65	34	ch3chchcho	ch3chchcho	PROPN
cet-2962	65	35	is	be	AUX
cet-2962	65	36	about	about	ADV
cet-2962	65	37	89.6	89.6	NUM
cet-2962	65	38	%	%	NOUN
cet-2962	65	39	.	.	PUNCT
cet-2962	66	1	therefore	therefore	ADV
cet-2962	66	2	,	,	PUNCT
cet-2962	66	3	only	only	ADV
cet-2962	66	4	e	e	NOUN
cet-2962	66	5	-	-	NOUN
cet-2962	66	6	trans	tran	NOUN
cet-2962	66	7	-	-	PROPN
cet-2962	66	8	ch3chchcho	ch3chchcho	PROPN
cet-2962	66	9	was	be	AUX
cet-2962	66	10	considered	consider	VERB
cet-2962	66	11	in	in	ADP
cet-2962	66	12	the	the	DET
cet-2962	66	13	following	following	NOUN
cet-2962	66	14	.	.	PUNCT
cet-2962	67	1	reaction	reaction	NOUN
cet-2962	67	2	channel	channel	PROPN
cet-2962	67	3	:	:	PUNCT
cet-2962	67	4	the	the	DET
cet-2962	67	5	possible	possible	ADJ
cet-2962	67	6	channels	channel	NOUN
cet-2962	67	7	for	for	ADP
cet-2962	67	8	the	the	DET
cet-2962	67	9	hydrogenation	hydrogenation	NOUN
cet-2962	67	10	of	of	ADP
cet-2962	67	11	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	67	12	are	be	AUX
cet-2962	67	13	as	as	SCONJ
cet-2962	67	14	follows	follow	VERB
cet-2962	67	15	:	:	PUNCT
cet-2962	67	16	ch3chchcho+h2→ts5h2→c2→ch3ch2ch2cho	ch3chchcho+h2→ts5h2→c2→ch3ch2ch2cho	NOUN
cet-2962	67	17	(	(	PUNCT
cet-2962	67	18	5	5	NUM
cet-2962	67	19	)	)	PUNCT
cet-2962	67	20	ch3chchcho+h2→ts6h2→c3→ch3ch2ch2cho	ch3chchcho+h2→ts6h2→c3→ch3ch2ch2cho	PROPN
cet-2962	67	21	(	(	PUNCT
cet-2962	67	22	6	6	NUM
cet-2962	67	23	)	)	PUNCT
cet-2962	67	24	ch3chchcho+h2→ts7h2→c4→ch3chchch2oh	ch3chchcho+h2→ts7h2→c4→ch3chchch2oh	NOUN
cet-2962	67	25	(	(	PUNCT
cet-2962	67	26	7	7	X
cet-2962	67	27	)	)	PUNCT
cet-2962	67	28	ch3chchcho+h2→ts8h2→o5→ch3chchch2oh	ch3chchcho+h2→ts8h2→o5→ch3chchch2oh	NOUN
cet-2962	67	29	(	(	PUNCT
cet-2962	67	30	8)	8)	NUM
cet-2962	67	31	chts	cht	NOUN
cet-2962	67	32	→2	→2	NOUN
cet-2962	67	33	1	1	NUM
cet-2962	67	34	ohts	oht	NOUN
cet-2962	67	35	→2	→2	NOUN
cet-2962	67	36	2	2	NUM
cet-2962	67	37	22	22	NUM
cet-2962	67	38	3	3	NUM
cet-2962	67	39	chts	cht	NOUN
cet-2962	67	40	→	→	SYM
cet-2962	67	41	32	32	NUM
cet-2962	67	42	4	4	NUM
cet-2962	67	43	chts	cht	NOUN
cet-2962	67	44	→	→	SYM
cet-2962	67	45	321	321	NUM
cet-2962	67	46	among	among	ADP
cet-2962	67	47	these	these	PRON
cet-2962	67	48	,	,	PUNCT
cet-2962	67	49	channel	channel	NOUN
cet-2962	67	50	(	(	PUNCT
cet-2962	67	51	5	5	NUM
cet-2962	67	52	)	)	PUNCT
cet-2962	67	53	and	and	CCONJ
cet-2962	67	54	(	(	PUNCT
cet-2962	67	55	6	6	NUM
cet-2962	67	56	)	)	PUNCT
cet-2962	67	57	generate	generate	VERB
cet-2962	67	58	butyraldehyde	butyraldehyde	NOUN
cet-2962	67	59	as	as	ADP
cet-2962	67	60	h2	h2	NOUN
cet-2962	67	61	attacks	attack	NOUN
cet-2962	67	62	c2	c2	PROPN
cet-2962	67	63	and	and	CCONJ
cet-2962	67	64	c3	c3	PROPN
cet-2962	67	65	atoms	atom	NOUN
cet-2962	67	66	,	,	PUNCT
cet-2962	67	67	respectively	respectively	ADV
cet-2962	67	68	;	;	PUNCT
cet-2962	67	69	and	and	CCONJ
cet-2962	67	70	channel	channel	NOUN
cet-2962	67	71	(	(	PUNCT
cet-2962	67	72	7	7	NUM
cet-2962	67	73	)	)	PUNCT
cet-2962	67	74	and	and	CCONJ
cet-2962	67	75	(	(	PUNCT
cet-2962	67	76	8)	8)	NUM
cet-2962	67	77	produce	produce	VERB
cet-2962	67	78	croton	croton	PROPN
cet-2962	67	79	alcohol	alcohol	NOUN
cet-2962	67	80	which	which	PRON
cet-2962	67	81	is	be	AUX
cet-2962	67	82	the	the	DET
cet-2962	67	83	result	result	NOUN
cet-2962	67	84	of	of	ADP
cet-2962	67	85	h2	h2	NOUN
cet-2962	67	86	attacking	attack	VERB
cet-2962	67	87	c4	c4	NOUN
cet-2962	67	88	and	and	CCONJ
cet-2962	67	89	o5	o5	PROPN
cet-2962	67	90	.	.	PUNCT
cet-2962	68	1	irc	irc	VERB
cet-2962	68	2	analysis	analysis	NOUN
cet-2962	68	3	:	:	PUNCT
cet-2962	68	4	in	in	ADP
cet-2962	68	5	order	order	NOUN
cet-2962	68	6	to	to	PART
cet-2962	68	7	verify	verify	VERB
cet-2962	68	8	the	the	DET
cet-2962	68	9	correctness	correctness	NOUN
cet-2962	68	10	of	of	ADP
cet-2962	68	11	the	the	DET
cet-2962	68	12	reaction	reaction	NOUN
cet-2962	68	13	mechanism	mechanism	NOUN
cet-2962	68	14	,	,	PUNCT
cet-2962	68	15	the	the	DET
cet-2962	68	16	intrinsic	intrinsic	ADJ
cet-2962	68	17	reaction	reaction	NOUN
cet-2962	68	18	coordinates	coordinate	NOUN
cet-2962	68	19	(	(	PUNCT
cet-2962	68	20	irc	irc	NOUN
cet-2962	68	21	)	)	PUNCT
cet-2962	68	22	calculations	calculation	NOUN
cet-2962	68	23	were	be	AUX
cet-2962	68	24	performed	perform	VERB
cet-2962	68	25	.	.	PUNCT
cet-2962	69	1	ts5h2→c2	ts5h2→c2	PROPN
cet-2962	69	2	is	be	AUX
cet-2962	69	3	formed	form	VERB
cet-2962	69	4	by	by	ADP
cet-2962	69	5	h2	h2	NOUN
cet-2962	69	6	attacking	attack	VERB
cet-2962	69	7	c2	c2	PROPN
cet-2962	69	8	,	,	PUNCT
cet-2962	69	9	which	which	PRON
cet-2962	69	10	connects	connect	VERB
cet-2962	69	11	the	the	DET
cet-2962	69	12	reaction	reaction	NOUN
cet-2962	69	13	complex	complex	NOUN
cet-2962	69	14	of	of	ADP
cet-2962	69	15	ch3chchcho	ch3chchcho	PROPN
cet-2962	69	16	and	and	CCONJ
cet-2962	69	17	h2	h2	PROPN
cet-2962	69	18	and	and	CCONJ
cet-2962	69	19	the	the	DET
cet-2962	69	20	product	product	NOUN
cet-2962	69	21	of	of	ADP
cet-2962	69	22	ch3ch2ch2cho	ch3ch2ch2cho	NOUN
cet-2962	69	23	.	.	PUNCT
cet-2962	70	1	the	the	DET
cet-2962	70	2	variations	variation	NOUN
cet-2962	70	3	of	of	ADP
cet-2962	70	4	c2	c2	PROPN
cet-2962	70	5	=	=	SYM
cet-2962	70	6	c3	c3	PROPN
cet-2962	70	7	,	,	PUNCT
cet-2962	70	8	c2	c2	PROPN
cet-2962	70	9	-	-	PUNCT
cet-2962	70	10	h13	h13	NOUN
cet-2962	70	11	,	,	PUNCT
cet-2962	70	12	c3	c3	PROPN
cet-2962	70	13	-	-	PUNCT
cet-2962	70	14	h12	h12	PROPN
cet-2962	70	15	and	and	CCONJ
cet-2962	70	16	h12	h12	NOUN
cet-2962	70	17	-	-	PUNCT
cet-2962	70	18	h13	h13	NOUN
cet-2962	70	19	distances	distance	NOUN
cet-2962	70	20	in	in	ADP
cet-2962	70	21	the	the	DET
cet-2962	70	22	reaction	reaction	NOUN
cet-2962	70	23	process	process	NOUN
cet-2962	70	24	are	be	AUX
cet-2962	70	25	shown	show	VERB
cet-2962	70	26	in	in	ADP
cet-2962	70	27	fig	fig	NOUN
cet-2962	70	28	.	.	PUNCT
cet-2962	71	1	2	2	NUM
cet-2962	71	2	.	.	X
cet-2962	71	3	as	as	SCONJ
cet-2962	71	4	can	can	AUX
cet-2962	71	5	be	be	AUX
cet-2962	71	6	seen	see	VERB
cet-2962	71	7	,	,	PUNCT
cet-2962	71	8	the	the	DET
cet-2962	71	9	distance	distance	NOUN
cet-2962	71	10	between	between	ADP
cet-2962	71	11	h12	h12	NOUN
cet-2962	71	12	and	and	CCONJ
cet-2962	71	13	h13	h13	NOUN
cet-2962	71	14	is	be	AUX
cet-2962	71	15	increasing	increase	VERB
cet-2962	71	16	,	,	PUNCT
cet-2962	71	17	eventually	eventually	ADV
cet-2962	71	18	h	h	ADJ
cet-2962	71	19	-	-	PUNCT
cet-2962	71	20	h	h	NOUN
cet-2962	71	21	bond	bond	NOUN
cet-2962	71	22	is	be	AUX
cet-2962	71	23	broken	break	VERB
cet-2962	71	24	and	and	CCONJ
cet-2962	71	25	the	the	DET
cet-2962	71	26	dissociated	dissociate	VERB
cet-2962	71	27	h	h	NOUN
cet-2962	71	28	atoms	atom	NOUN
cet-2962	71	29	approach	approach	NOUN
cet-2962	71	30	c3	c3	PROPN
cet-2962	71	31	and	and	CCONJ
cet-2962	71	32	c2	c2	PROPN
cet-2962	71	33	,	,	PUNCT
cet-2962	71	34	respectively	respectively	ADV
cet-2962	71	35	.	.	PUNCT
cet-2962	72	1	with	with	ADP
cet-2962	72	2	the	the	DET
cet-2962	72	3	progress	progress	NOUN
cet-2962	72	4	of	of	ADP
cet-2962	72	5	the	the	DET
cet-2962	72	6	reaction	reaction	NOUN
cet-2962	72	7	,	,	PUNCT
cet-2962	72	8	the	the	DET
cet-2962	72	9	distance	distance	NOUN
cet-2962	72	10	of	of	ADP
cet-2962	72	11	c2	c2	PROPN
cet-2962	72	12	-	-	PUNCT
cet-2962	72	13	h13	h13	NOUN
cet-2962	72	14	gradually	gradually	ADV
cet-2962	72	15	reduces	reduce	VERB
cet-2962	72	16	,	,	PUNCT
cet-2962	72	17	and	and	CCONJ
cet-2962	72	18	finally	finally	ADV
cet-2962	72	19	forms	form	VERB
cet-2962	72	20	the	the	DET
cet-2962	72	21	chemical	chemical	NOUN
cet-2962	72	22	bonding	bonding	NOUN
cet-2962	72	23	.	.	PUNCT
cet-2962	73	1	similar	similar	ADJ
cet-2962	73	2	variation	variation	NOUN
cet-2962	73	3	is	be	AUX
cet-2962	73	4	found	find	VERB
cet-2962	73	5	for	for	ADP
cet-2962	73	6	the	the	DET
cet-2962	73	7	change	change	NOUN
cet-2962	73	8	of	of	ADP
cet-2962	73	9	c3	c3	PROPN
cet-2962	73	10	-	-	NOUN
cet-2962	73	11	h12	h12	PROPN
cet-2962	73	12	,	,	PUNCT
cet-2962	73	13	leading	lead	VERB
cet-2962	73	14	to	to	ADP
cet-2962	73	15	the	the	DET
cet-2962	73	16	equal	equal	ADJ
cet-2962	73	17	bond	bond	NOUN
cet-2962	73	18	lengths	length	NOUN
cet-2962	73	19	of	of	ADP
cet-2962	73	20	c2	c2	PROPN
cet-2962	73	21	-	-	PUNCT
cet-2962	73	22	h13	h13	NOUN
cet-2962	73	23	and	and	CCONJ
cet-2962	73	24	c3	c3	PROPN
cet-2962	73	25	-	-	NOUN
cet-2962	73	26	h12	h12	PROPN
cet-2962	73	27	finally	finally	ADV
cet-2962	73	28	.	.	PUNCT
cet-2962	74	1	the	the	DET
cet-2962	74	2	distance	distance	NOUN
cet-2962	74	3	of	of	ADP
cet-2962	74	4	c2	c2	PROPN
cet-2962	74	5	=	=	PROPN
cet-2962	74	6	c3	c3	PROPN
cet-2962	74	7	in	in	ADP
cet-2962	74	8	this	this	DET
cet-2962	74	9	process	process	NOUN
cet-2962	74	10	gradually	gradually	ADV
cet-2962	74	11	increases	increase	VERB
cet-2962	74	12	but	but	CCONJ
cet-2962	74	13	the	the	DET
cet-2962	74	14	growth	growth	NOUN
cet-2962	74	15	rate	rate	NOUN
cet-2962	74	16	is	be	AUX
cet-2962	74	17	relatively	relatively	ADV
cet-2962	74	18	slow	slow	ADJ
cet-2962	74	19	,	,	PUNCT
cet-2962	74	20	and	and	CCONJ
cet-2962	74	21	finally	finally	ADV
cet-2962	74	22	this	this	DET
cet-2962	74	23	bond	bond	NOUN
cet-2962	74	24	changes	change	VERB
cet-2962	74	25	into	into	ADP
cet-2962	74	26	that	that	PRON
cet-2962	74	27	having	have	VERB
cet-2962	74	28	a	a	DET
cet-2962	74	29	single	single	ADJ
cet-2962	74	30	bond	bond	NOUN
cet-2962	74	31	characteristic	characteristic	ADJ
cet-2962	74	32	.	.	PUNCT
cet-2962	75	1	ts6h2→c3	ts6h2→c3	PROPN
cet-2962	75	2	is	be	AUX
cet-2962	75	3	the	the	DET
cet-2962	75	4	transition	transition	NOUN
cet-2962	75	5	state	state	NOUN
cet-2962	75	6	produced	produce	VERB
cet-2962	75	7	by	by	ADP
cet-2962	75	8	h2	h2	NOUN
cet-2962	75	9	attacking	attack	VERB
cet-2962	75	10	c3	c3	PROPN
cet-2962	75	11	of	of	ADP
cet-2962	75	12	ch3chchcho	ch3chchcho	PROPN
cet-2962	75	13	.	.	PUNCT
cet-2962	76	1	the	the	DET
cet-2962	76	2	variations	variation	NOUN
cet-2962	76	3	of	of	ADP
cet-2962	76	4	bond	bond	NOUN
cet-2962	76	5	distances	distance	NOUN
cet-2962	76	6	for	for	ADP
cet-2962	76	7	c2	c2	PROPN
cet-2962	76	8	=	=	SYM
cet-2962	76	9	c3	c3	PROPN
cet-2962	76	10	,	,	PUNCT
cet-2962	76	11	c2	c2	PROPN
cet-2962	76	12	─	─	PROPN
cet-2962	76	13	h13	h13	NOUN
cet-2962	76	14	,	,	PUNCT
cet-2962	76	15	c3	c3	PROPN
cet-2962	76	16	─	─	PROPN
cet-2962	76	17	h12	h12	PROPN
cet-2962	76	18	and	and	CCONJ
cet-2962	76	19	h12	h12	NOUN
cet-2962	76	20	─	─	PROPN
cet-2962	76	21	h13	h13	NOUN
cet-2962	76	22	are	be	AUX
cet-2962	76	23	essentially	essentially	ADV
cet-2962	76	24	the	the	DET
cet-2962	76	25	same	same	ADJ
cet-2962	76	26	to	to	ADP
cet-2962	76	27	those	those	PRON
cet-2962	76	28	of	of	ADP
cet-2962	76	29	ts5h2→c2	ts5h2→c2	NOUN
cet-2962	76	30	(	(	PUNCT
cet-2962	76	31	fig	fig	NOUN
cet-2962	76	32	.	.	PUNCT
cet-2962	77	1	2	2	NUM
cet-2962	77	2	)	)	PUNCT
cet-2962	77	3	.	.	PUNCT
cet-2962	78	1	figure	figure	VERB
cet-2962	78	2	2	2	NUM
cet-2962	78	3	:	:	PUNCT
cet-2962	78	4	variation	variation	NOUN
cet-2962	78	5	of	of	ADP
cet-2962	78	6	bond	bond	NOUN
cet-2962	78	7	length	length	NOUN
cet-2962	78	8	on	on	ADP
cet-2962	78	9	the	the	DET
cet-2962	78	10	progress	progress	NOUN
cet-2962	78	11	of	of	ADP
cet-2962	78	12	the	the	DET
cet-2962	78	13	reaction	reaction	NOUN
cet-2962	78	14	in	in	ADP
cet-2962	78	15	channel	channel	NOUN
cet-2962	78	16	5	5	NUM
cet-2962	78	17	and	and	CCONJ
cet-2962	78	18	6	6	NUM
cet-2962	78	19	ts7h2→c4	ts7h2→c4	NUM
cet-2962	78	20	links	link	NOUN
cet-2962	78	21	the	the	DET
cet-2962	78	22	reactant	reactant	NOUN
cet-2962	78	23	complex	complex	NOUN
cet-2962	78	24	of	of	ADP
cet-2962	78	25	ch3chchcho	ch3chchcho	PROPN
cet-2962	78	26	and	and	CCONJ
cet-2962	78	27	h2	h2	PROPN
cet-2962	78	28	and	and	CCONJ
cet-2962	78	29	the	the	DET
cet-2962	78	30	product	product	NOUN
cet-2962	78	31	of	of	ADP
cet-2962	78	32	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	78	33	in	in	ADP
cet-2962	78	34	the	the	DET
cet-2962	78	35	process	process	NOUN
cet-2962	78	36	of	of	ADP
cet-2962	78	37	h2	h2	NOUN
cet-2962	78	38	attacking	attacking	NOUN
cet-2962	78	39	c4	c4	NOUN
cet-2962	78	40	.	.	PUNCT
cet-2962	79	1	during	during	ADP
cet-2962	79	2	the	the	DET
cet-2962	79	3	reaction	reaction	NOUN
cet-2962	79	4	,	,	PUNCT
cet-2962	79	5	c4	c4	NOUN
cet-2962	79	6	=	=	SYM
cet-2962	79	7	o5	o5	PROPN
cet-2962	79	8	double	double	ADJ
cet-2962	79	9	bond	bond	NOUN
cet-2962	79	10	and	and	CCONJ
cet-2962	79	11	h12	h12	NOUN
cet-2962	79	12	-	-	PUNCT
cet-2962	79	13	h13	h13	NOUN
cet-2962	79	14	single	single	ADJ
cet-2962	79	15	bond	bond	NOUN
cet-2962	79	16	begin	begin	VERB
cet-2962	79	17	to	to	PART
cet-2962	79	18	break	break	VERB
cet-2962	79	19	,	,	PUNCT
cet-2962	79	20	at	at	ADP
cet-2962	79	21	the	the	DET
cet-2962	79	22	same	same	ADJ
cet-2962	79	23	time	time	NOUN
cet-2962	79	24	,	,	PUNCT
cet-2962	79	25	c4	c4	NOUN
cet-2962	79	26	is	be	AUX
cet-2962	79	27	close	close	ADJ
cet-2962	79	28	to	to	ADP
cet-2962	79	29	h12	h12	NOUN
cet-2962	79	30	and	and	CCONJ
cet-2962	79	31	o5	o5	PROPN
cet-2962	79	32	approaches	approach	NOUN
cet-2962	79	33	h13	h13	NOUN
cet-2962	79	34	,	,	PUNCT
cet-2962	79	35	leading	lead	VERB
cet-2962	79	36	to	to	ADP
cet-2962	79	37	the	the	DET
cet-2962	79	38	bonds	bond	NOUN
cet-2962	79	39	formation	formation	NOUN
cet-2962	79	40	finally	finally	ADV
cet-2962	79	41	.	.	PUNCT
cet-2962	80	1	similarly	similarly	ADV
cet-2962	80	2	,	,	PUNCT
cet-2962	80	3	ts8h2→o5	ts8h2→o5	NOUN
cet-2962	80	4	is	be	AUX
cet-2962	80	5	the	the	DET
cet-2962	80	6	transition	transition	NOUN
cet-2962	80	7	state	state	NOUN
cet-2962	80	8	of	of	ADP
cet-2962	80	9	h2	h2	NOUN
cet-2962	80	10	attacking	attack	VERB
cet-2962	80	11	o	o	NOUN
cet-2962	80	12	atom	atom	NOUN
cet-2962	80	13	of	of	ADP
cet-2962	80	14	c	c	NOUN
cet-2962	80	15	=	=	NOUN
cet-2962	80	16	o	o	NOUN
cet-2962	80	17	double	double	ADJ
cet-2962	80	18	bond	bond	NOUN
cet-2962	80	19	in	in	ADP
cet-2962	80	20	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	80	21	.	.	PUNCT
cet-2962	81	1	in	in	ADP
cet-2962	81	2	fig	fig	NOUN
cet-2962	81	3	.	.	PUNCT
cet-2962	82	1	3	3	NUM
cet-2962	82	2	,	,	PUNCT
cet-2962	82	3	we	we	PRON
cet-2962	82	4	also	also	ADV
cet-2962	82	5	plot	plot	VERB
cet-2962	82	6	the	the	DET
cet-2962	82	7	bond	bond	NOUN
cet-2962	82	8	distances	distance	NOUN
cet-2962	82	9	variations	variation	NOUN
cet-2962	82	10	of	of	ADP
cet-2962	82	11	c4	c4	NOUN
cet-2962	82	12	=	=	SYM
cet-2962	82	13	o5	o5	PROPN
cet-2962	82	14	,	,	PUNCT
cet-2962	82	15	c4	c4	NOUN
cet-2962	82	16	─	─	NOUN
cet-2962	82	17	h12	h12	NOUN
cet-2962	82	18	,	,	PUNCT
cet-2962	82	19	o5	o5	PROPN
cet-2962	82	20	─	─	X
cet-2962	82	21	h13	h13	NOUN
cet-2962	82	22	and	and	CCONJ
cet-2962	82	23	h12	h12	NOUN
cet-2962	82	24	─	─	NOUN
cet-2962	82	25	h13	h13	NOUN
cet-2962	82	26	.	.	PUNCT
cet-2962	83	1	as	as	SCONJ
cet-2962	83	2	is	be	AUX
cet-2962	83	3	seen	see	VERB
cet-2962	83	4	,	,	PUNCT
cet-2962	83	5	with	with	ADP
cet-2962	83	6	the	the	DET
cet-2962	83	7	reaction	reaction	NOUN
cet-2962	83	8	proceeding	proceeding	NOUN
cet-2962	83	9	,	,	PUNCT
cet-2962	83	10	h2	h2	NOUN
cet-2962	83	11	begins	begin	VERB
cet-2962	83	12	to	to	PART
cet-2962	83	13	approach	approach	VERB
cet-2962	83	14	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	83	15	.	.	PUNCT
cet-2962	84	1	when	when	SCONJ
cet-2962	84	2	the	the	DET
cet-2962	84	3	distance	distance	NOUN
cet-2962	84	4	of	of	ADP
cet-2962	84	5	c4	c4	NOUN
cet-2962	84	6	-	-	PUNCT
cet-2962	84	7	h12	h12	NOUN
cet-2962	84	8	reaches	reach	VERB
cet-2962	84	9	0.23	0.23	NUM
cet-2962	84	10	nm	nm	NOUN
cet-2962	84	11	,	,	PUNCT
cet-2962	84	12	the	the	DET
cet-2962	84	13	dissociation	dissociation	NOUN
cet-2962	84	14	of	of	ADP
cet-2962	84	15	h2	h2	PROPN
cet-2962	84	16	happens	happen	VERB
cet-2962	84	17	,	,	PUNCT
cet-2962	84	18	subsequently	subsequently	ADV
cet-2962	84	19	the	the	DET
cet-2962	84	20	distance	distance	NOUN
cet-2962	84	21	of	of	ADP
cet-2962	84	22	h12	h12	NOUN
cet-2962	84	23	-	-	PUNCT
cet-2962	84	24	h13	h13	NOUN
cet-2962	84	25	sharply	sharply	ADV
cet-2962	84	26	increases	increase	NOUN
cet-2962	84	27	.	.	PUNCT
cet-2962	85	1	at	at	ADP
cet-2962	85	2	this	this	DET
cet-2962	85	3	moment	moment	NOUN
cet-2962	85	4	,	,	PUNCT
cet-2962	85	5	h13	h13	NOUN
cet-2962	85	6	starts	start	VERB
cet-2962	85	7	to	to	PART
cet-2962	85	8	attack	attack	VERB
cet-2962	85	9	o5	o5	PROPN
cet-2962	85	10	,	,	PUNCT
cet-2962	85	11	and	and	CCONJ
cet-2962	85	12	the	the	DET
cet-2962	85	13	distance	distance	NOUN
cet-2962	85	14	of	of	ADP
cet-2962	85	15	c4	c4	NOUN
cet-2962	85	16	-	-	PUNCT
cet-2962	85	17	h12	h12	NOUN
cet-2962	85	18	keeps	keep	VERB
cet-2962	85	19	unchanged	unchanged	ADJ
cet-2962	85	20	.	.	PUNCT
cet-2962	86	1	after	after	ADP
cet-2962	86	2	the	the	DET
cet-2962	86	3	bond	bond	NOUN
cet-2962	86	4	formation	formation	NOUN
cet-2962	86	5	for	for	ADP
cet-2962	86	6	o5	o5	PROPN
cet-2962	86	7	and	and	CCONJ
cet-2962	86	8	h13	h13	NOUN
cet-2962	86	9	,	,	PUNCT
cet-2962	86	10	distance	distance	NOUN
cet-2962	86	11	is	be	AUX
cet-2962	86	12	nearly	nearly	ADV
cet-2962	86	13	unvaried	unvaried	ADJ
cet-2962	86	14	.	.	PUNCT
cet-2962	87	1	at	at	ADP
cet-2962	87	2	this	this	DET
cet-2962	87	3	time	time	NOUN
cet-2962	87	4	h12	h12	NOUN
cet-2962	87	5	begins	begin	VERB
cet-2962	87	6	to	to	PART
cet-2962	87	7	close	close	VERB
cet-2962	87	8	to	to	ADP
cet-2962	87	9	c4	c4	VERB
cet-2962	87	10	,	,	PUNCT
cet-2962	87	11	making	make	VERB
cet-2962	87	12	the	the	DET
cet-2962	87	13	distance	distance	NOUN
cet-2962	87	14	sharply	sharply	ADV
cet-2962	87	15	reduce	reduce	VERB
cet-2962	87	16	,	,	PUNCT
cet-2962	87	17	and	and	CCONJ
cet-2962	87	18	finally	finally	ADV
cet-2962	87	19	forms	form	VERB
cet-2962	87	20	the	the	DET
cet-2962	87	21	chemical	chemical	NOUN
cet-2962	87	22	bond	bond	NOUN
cet-2962	87	23	.	.	PUNCT
cet-2962	88	1	similar	similar	ADJ
cet-2962	88	2	to	to	ADP
cet-2962	88	3	the	the	DET
cet-2962	88	4	previous	previous	ADJ
cet-2962	88	5	mentioned	mention	VERB
cet-2962	88	6	channels	channel	NOUN
cet-2962	88	7	,	,	PUNCT
cet-2962	88	8	the	the	DET
cet-2962	88	9	bond	bond	NOUN
cet-2962	88	10	length	length	NOUN
cet-2962	88	11	of	of	ADP
cet-2962	88	12	c4	c4	NOUN
cet-2962	88	13	=	=	NOUN
cet-2962	88	14	o5	o5	PROPN
cet-2962	88	15	double	double	ADJ
cet-2962	88	16	bond	bond	NOUN
cet-2962	88	17	grows	grow	VERB
cet-2962	88	18	slowly	slowly	ADV
cet-2962	88	19	in	in	ADP
cet-2962	88	20	the	the	DET
cet-2962	88	21	reaction	reaction	NOUN
cet-2962	88	22	process	process	NOUN
cet-2962	88	23	until	until	SCONJ
cet-2962	88	24	the	the	DET
cet-2962	88	25	bond	bond	NOUN
cet-2962	88	26	breaks	break	VERB
cet-2962	88	27	and	and	CCONJ
cet-2962	88	28	finally	finally	ADV
cet-2962	88	29	becomes	become	VERB
cet-2962	88	30	a	a	DET
cet-2962	88	31	single	single	ADJ
cet-2962	88	32	bond	bond	NOUN
cet-2962	88	33	.	.	PUNCT
cet-2962	89	1	figure	figure	VERB
cet-2962	89	2	3	3	NUM
cet-2962	89	3	:	:	PUNCT
cet-2962	89	4	variation	variation	NOUN
cet-2962	89	5	of	of	ADP
cet-2962	89	6	bond	bond	NOUN
cet-2962	89	7	length	length	NOUN
cet-2962	89	8	on	on	ADP
cet-2962	89	9	the	the	DET
cet-2962	89	10	progress	progress	NOUN
cet-2962	89	11	of	of	ADP
cet-2962	89	12	the	the	DET
cet-2962	89	13	reaction	reaction	NOUN
cet-2962	89	14	in	in	ADP
cet-2962	89	15	channel	channel	NOUN
cet-2962	89	16	8	8	NUM
cet-2962	89	17	322	322	NUM
cet-2962	89	18	potential	potential	ADJ
cet-2962	89	19	energy	energy	NOUN
cet-2962	89	20	profile	profile	NOUN
cet-2962	89	21	of	of	ADP
cet-2962	89	22	the	the	DET
cet-2962	89	23	reaction	reaction	NOUN
cet-2962	89	24	:	:	PUNCT
cet-2962	89	25	the	the	DET
cet-2962	89	26	energy	energy	NOUN
cet-2962	89	27	barriers	barrier	NOUN
cet-2962	89	28	of	of	ADP
cet-2962	89	29	channels	channel	NOUN
cet-2962	89	30	(	(	PUNCT
cet-2962	89	31	5	5	NUM
cet-2962	89	32	)	)	PUNCT
cet-2962	89	33	,	,	PUNCT
cet-2962	89	34	(	(	PUNCT
cet-2962	89	35	6	6	NUM
cet-2962	89	36	)	)	PUNCT
cet-2962	89	37	,	,	PUNCT
cet-2962	89	38	(	(	PUNCT
cet-2962	89	39	7	7	X
cet-2962	89	40	)	)	PUNCT
cet-2962	89	41	and	and	CCONJ
cet-2962	89	42	(	(	PUNCT
cet-2962	89	43	8)	8)	NUM
cet-2962	89	44	were	be	AUX
cet-2962	89	45	calculated	calculate	VERB
cet-2962	89	46	to	to	PART
cet-2962	89	47	be	be	AUX
cet-2962	89	48	311.79	311.79	NUM
cet-2962	89	49	,	,	PUNCT
cet-2962	89	50	390.23	390.23	NUM
cet-2962	89	51	,	,	PUNCT
cet-2962	89	52	316.61	316.61	NUM
cet-2962	89	53	and	and	CCONJ
cet-2962	89	54	329.07	329.07	NUM
cet-2962	89	55	kj	kj	PROPN
cet-2962	89	56	/	/	SYM
cet-2962	89	57	mol	mol	PROPN
cet-2962	89	58	,	,	PUNCT
cet-2962	89	59	respectively	respectively	ADV
cet-2962	89	60	,	,	PUNCT
cet-2962	89	61	at	at	ADP
cet-2962	89	62	the	the	DET
cet-2962	89	63	b3lyp	b3lyp	NUM
cet-2962	89	64	level	level	NOUN
cet-2962	89	65	.	.	PUNCT
cet-2962	90	1	in	in	ADP
cet-2962	90	2	comparison	comparison	NOUN
cet-2962	90	3	with	with	ADP
cet-2962	90	4	cbs	cbs	PROPN
cet-2962	90	5	-	-	PUNCT
cet-2962	90	6	apno	apno	NOUN
cet-2962	90	7	,	,	PUNCT
cet-2962	90	8	it	it	PRON
cet-2962	90	9	can	can	AUX
cet-2962	90	10	be	be	AUX
cet-2962	90	11	seen	see	VERB
cet-2962	90	12	the	the	DET
cet-2962	90	13	results	result	NOUN
cet-2962	90	14	are	be	AUX
cet-2962	90	15	very	very	ADV
cet-2962	90	16	close	close	ADJ
cet-2962	90	17	.	.	PUNCT
cet-2962	91	1	in	in	ADP
cet-2962	91	2	contrast	contrast	NOUN
cet-2962	91	3	,	,	PUNCT
cet-2962	91	4	the	the	DET
cet-2962	91	5	difference	difference	NOUN
cet-2962	91	6	seems	seem	VERB
cet-2962	91	7	somewhat	somewhat	ADV
cet-2962	91	8	greater	great	ADJ
cet-2962	91	9	for	for	ADP
cet-2962	91	10	pw91	pw91	PROPN
cet-2962	91	11	.	.	PUNCT
cet-2962	92	1	at	at	ADP
cet-2962	92	2	the	the	PRON
cet-2962	92	3	meanwhile	meanwhile	ADV
cet-2962	92	4	,	,	PUNCT
cet-2962	92	5	free	free	ADJ
cet-2962	92	6	energies	energy	NOUN
cet-2962	92	7	of	of	ADP
cet-2962	92	8	the	the	DET
cet-2962	92	9	reaction	reaction	NOUN
cet-2962	92	10	were	be	AUX
cet-2962	92	11	calculated	calculate	VERB
cet-2962	92	12	at	at	ADP
cet-2962	92	13	the	the	DET
cet-2962	92	14	level	level	NOUN
cet-2962	92	15	of	of	ADP
cet-2962	92	16	cbs	cbs	PROPN
cet-2962	92	17	-	-	PUNCT
cet-2962	92	18	apno	apno	PROPN
cet-2962	92	19	.	.	PUNCT
cet-2962	93	1	results	result	NOUN
cet-2962	93	2	show	show	VERB
cet-2962	93	3	that	that	SCONJ
cet-2962	93	4	the	the	DET
cet-2962	93	5	free	free	ADJ
cet-2962	93	6	energy	energy	NOUN
cet-2962	93	7	of	of	ADP
cet-2962	93	8	producing	produce	VERB
cet-2962	93	9	butyraldehyde	butyraldehyde	NOUN
cet-2962	93	10	is	be	AUX
cet-2962	93	11	-76.8	-76.8	NUM
cet-2962	93	12	kj	kj	PROPN
cet-2962	93	13	/	/	SYM
cet-2962	93	14	mol	mol	PROPN
cet-2962	93	15	,	,	PUNCT
cet-2962	93	16	and	and	CCONJ
cet-2962	93	17	the	the	DET
cet-2962	93	18	free	free	ADJ
cet-2962	93	19	energy	energy	NOUN
cet-2962	93	20	of	of	ADP
cet-2962	93	21	generating	generate	VERB
cet-2962	93	22	crotonol	crotonol	NOUN
cet-2962	93	23	is	be	AUX
cet-2962	93	24	-33.0	-33.0	INTJ
cet-2962	93	25	kj	kj	PROPN
cet-2962	93	26	/	/	SYM
cet-2962	93	27	mol	mol	PROPN
cet-2962	93	28	,	,	PUNCT
cet-2962	93	29	which	which	PRON
cet-2962	93	30	are	be	AUX
cet-2962	93	31	in	in	ADP
cet-2962	93	32	nice	nice	ADJ
cet-2962	93	33	agreement	agreement	NOUN
cet-2962	93	34	with	with	ADP
cet-2962	93	35	the	the	DET
cet-2962	93	36	corresponding	corresponding	ADJ
cet-2962	93	37	experimental	experimental	ADJ
cet-2962	93	38	results	result	NOUN
cet-2962	93	39	(	(	PUNCT
cet-2962	93	40	-70.8	-70.8	NOUN
cet-2962	93	41	and	and	CCONJ
cet-2962	93	42	-30.6	-30.6	PUNCT
cet-2962	93	43	kj	kj	PROPN
cet-2962	93	44	/	/	SYM
cet-2962	93	45	mol	mol	NOUN
cet-2962	93	46	for	for	ADP
cet-2962	93	47	the	the	DET
cet-2962	93	48	production	production	NOUN
cet-2962	93	49	of	of	ADP
cet-2962	93	50	butyraldehyde	butyraldehyde	NOUN
cet-2962	93	51	and	and	CCONJ
cet-2962	93	52	crotonol	crotonol	ADJ
cet-2962	93	53	,	,	PUNCT
cet-2962	93	54	respectively	respectively	ADV
cet-2962	93	55	)	)	PUNCT
cet-2962	93	56	.	.	PUNCT
cet-2962	94	1	thus	thus	ADV
cet-2962	94	2	,	,	PUNCT
cet-2962	94	3	from	from	ADP
cet-2962	94	4	both	both	DET
cet-2962	94	5	thermodynamics	thermodynamic	NOUN
cet-2962	94	6	and	and	CCONJ
cet-2962	94	7	dynamics	dynamic	NOUN
cet-2962	94	8	points	point	NOUN
cet-2962	94	9	of	of	ADP
cet-2962	94	10	view	view	NOUN
cet-2962	94	11	,	,	PUNCT
cet-2962	94	12	c	c	PROPN
cet-2962	94	13	=	=	PUNCT
cet-2962	94	14	c	c	NOUN
cet-2962	94	15	is	be	AUX
cet-2962	94	16	easier	easy	ADJ
cet-2962	94	17	to	to	PART
cet-2962	94	18	be	be	AUX
cet-2962	94	19	hydrogenated	hydrogenate	VERB
cet-2962	94	20	than	than	ADP
cet-2962	94	21	c	c	NOUN
cet-2962	94	22	=	=	NOUN
cet-2962	94	23	o.	o.	ADJ
cet-2962	94	24	conjugation	conjugation	NOUN
cet-2962	94	25	effect	effect	NOUN
cet-2962	94	26	on	on	ADP
cet-2962	94	27	c	c	NOUN
cet-2962	94	28	=	=	NOUN
cet-2962	94	29	o	o	NOUN
cet-2962	94	30	double	double	ADJ
cet-2962	94	31	bond	bond	NOUN
cet-2962	94	32	and	and	CCONJ
cet-2962	94	33	c	c	NOUN
cet-2962	94	34	=	=	NOUN
cet-2962	94	35	c	c	NOUN
cet-2962	94	36	double	double	ADJ
cet-2962	94	37	bond	bond	NOUN
cet-2962	94	38	:	:	PUNCT
cet-2962	94	39	by	by	ADP
cet-2962	94	40	comparing	compare	VERB
cet-2962	94	41	the	the	DET
cet-2962	94	42	activation	activation	NOUN
cet-2962	94	43	energies	energy	NOUN
cet-2962	94	44	of	of	ADP
cet-2962	94	45	c	c	NOUN
cet-2962	94	46	=	=	NOUN
cet-2962	94	47	o	o	NOUN
cet-2962	94	48	and	and	CCONJ
cet-2962	94	49	c	c	X
cet-2962	94	50	=	=	NOUN
cet-2962	94	51	c	c	NOUN
cet-2962	94	52	double	double	ADJ
cet-2962	94	53	bonds	bond	NOUN
cet-2962	94	54	in	in	ADP
cet-2962	94	55	the	the	DET
cet-2962	94	56	hydrogenation	hydrogenation	NOUN
cet-2962	94	57	of	of	ADP
cet-2962	94	58	formaldehyde	formaldehyde	NOUN
cet-2962	94	59	,	,	PUNCT
cet-2962	94	60	propylene	propylene	NOUN
cet-2962	94	61	and	and	CCONJ
cet-2962	94	62	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	94	63	processes	process	NOUN
cet-2962	94	64	,	,	PUNCT
cet-2962	94	65	the	the	DET
cet-2962	94	66	conjugation	conjugation	NOUN
cet-2962	94	67	effect	effect	NOUN
cet-2962	94	68	can	can	AUX
cet-2962	94	69	be	be	AUX
cet-2962	94	70	easily	easily	ADV
cet-2962	94	71	understood	understand	VERB
cet-2962	94	72	.	.	PUNCT
cet-2962	95	1	firstly	firstly	ADV
cet-2962	95	2	,	,	PUNCT
cet-2962	95	3	the	the	DET
cet-2962	95	4	heat	heat	NOUN
cet-2962	95	5	release	release	NOUN
cet-2962	95	6	for	for	ADP
cet-2962	95	7	c	c	NOUN
cet-2962	95	8	=	=	NOUN
cet-2962	95	9	c	c	NOUN
cet-2962	95	10	hydrogenation	hydrogenation	NOUN
cet-2962	95	11	of	of	ADP
cet-2962	95	12	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	95	13	is	be	AUX
cet-2962	95	14	52.10	52.10	NUM
cet-2962	95	15	kj	kj	NOUN
cet-2962	95	16	/	/	SYM
cet-2962	95	17	mol	mol	ADP
cet-2962	95	18	more	more	ADJ
cet-2962	95	19	than	than	ADP
cet-2962	95	20	that	that	PRON
cet-2962	95	21	of	of	ADP
cet-2962	95	22	c	c	NOUN
cet-2962	95	23	=	=	NOUN
cet-2962	95	24	o	o	X
cet-2962	95	25	at	at	ADP
cet-2962	95	26	the	the	DET
cet-2962	95	27	cbs	cbs	PROPN
cet-2962	95	28	-	-	PUNCT
cet-2962	95	29	apno	apno	NOUN
cet-2962	95	30	level	level	NOUN
cet-2962	95	31	of	of	ADP
cet-2962	95	32	theory	theory	NOUN
cet-2962	95	33	.	.	PUNCT
cet-2962	96	1	this	this	DET
cet-2962	96	2	value	value	NOUN
cet-2962	96	3	is	be	AUX
cet-2962	96	4	increased	increase	VERB
cet-2962	96	5	by	by	ADP
cet-2962	96	6	15.02	15.02	NUM
cet-2962	96	7	kj	kj	PROPN
cet-2962	96	8	/	/	SYM
cet-2962	96	9	mol	mol	NOUN
cet-2962	96	10	compared	compare	VERB
cet-2962	96	11	with	with	ADP
cet-2962	96	12	the	the	DET
cet-2962	96	13	difference	difference	NOUN
cet-2962	96	14	between	between	ADP
cet-2962	96	15	c	c	NOUN
cet-2962	96	16	=	=	NOUN
cet-2962	96	17	c	c	NOUN
cet-2962	96	18	hydrogenation	hydrogenation	NOUN
cet-2962	96	19	of	of	ADP
cet-2962	96	20	propylene	propylene	NOUN
cet-2962	96	21	and	and	CCONJ
cet-2962	96	22	c	c	NOUN
cet-2962	96	23	=	=	NOUN
cet-2962	96	24	o	o	NOUN
cet-2962	96	25	hydrogenation	hydrogenation	NOUN
cet-2962	96	26	of	of	ADP
cet-2962	96	27	formaldehyde	formaldehyde	NOUN
cet-2962	96	28	.	.	PUNCT
cet-2962	97	1	secondly	secondly	ADV
cet-2962	97	2	,	,	PUNCT
cet-2962	97	3	the	the	DET
cet-2962	97	4	activation	activation	NOUN
cet-2962	97	5	energy	energy	NOUN
cet-2962	97	6	difference	difference	NOUN
cet-2962	97	7	between	between	ADP
cet-2962	97	8	c	c	NOUN
cet-2962	97	9	=	=	NOUN
cet-2962	97	10	c	c	NOUN
cet-2962	97	11	and	and	CCONJ
cet-2962	97	12	c	c	X
cet-2962	97	13	=	=	NOUN
cet-2962	97	14	o	o	NOUN
cet-2962	97	15	double	double	ADJ
cet-2962	97	16	bond	bond	NOUN
cet-2962	97	17	hydrogenation	hydrogenation	NOUN
cet-2962	97	18	of	of	ADP
cet-2962	97	19	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	97	20	is	be	AUX
cet-2962	97	21	0.05	0.05	NUM
cet-2962	97	22	kj	kj	PROPN
cet-2962	97	23	/	/	SYM
cet-2962	97	24	mol	mol	PROPN
cet-2962	97	25	,	,	PUNCT
cet-2962	97	26	but	but	CCONJ
cet-2962	97	27	the	the	DET
cet-2962	97	28	difference	difference	NOUN
cet-2962	97	29	between	between	ADP
cet-2962	97	30	c	c	NOUN
cet-2962	97	31	=	=	NOUN
cet-2962	97	32	c	c	NOUN
cet-2962	97	33	hydrogenation	hydrogenation	NOUN
cet-2962	97	34	of	of	ADP
cet-2962	97	35	propylene	propylene	NOUN
cet-2962	97	36	and	and	CCONJ
cet-2962	97	37	c	c	NOUN
cet-2962	97	38	=	=	NOUN
cet-2962	97	39	o	o	NOUN
cet-2962	97	40	hydrogenation	hydrogenation	NOUN
cet-2962	97	41	of	of	ADP
cet-2962	97	42	formaldehyde	formaldehyde	NOUN
cet-2962	97	43	is	be	AUX
cet-2962	97	44	53.84	53.84	NUM
cet-2962	97	45	kj	kj	PROPN
cet-2962	97	46	/	/	SYM
cet-2962	97	47	mol	mol	PROPN
cet-2962	97	48	.	.	PUNCT
cet-2962	98	1	therefore	therefore	ADV
cet-2962	98	2	,	,	PUNCT
cet-2962	98	3	the	the	DET
cet-2962	98	4	conjugation	conjugation	NOUN
cet-2962	98	5	effect	effect	NOUN
cet-2962	98	6	makes	make	VERB
cet-2962	98	7	the	the	DET
cet-2962	98	8	energy	energy	NOUN
cet-2962	98	9	barrier	barrier	NOUN
cet-2962	98	10	difference	difference	NOUN
cet-2962	98	11	of	of	ADP
cet-2962	98	12	c	c	NOUN
cet-2962	98	13	=	=	NOUN
cet-2962	98	14	c	c	NOUN
cet-2962	98	15	and	and	CCONJ
cet-2962	98	16	c	c	X
cet-2962	98	17	=	=	NOUN
cet-2962	98	18	o	o	NOUN
cet-2962	98	19	greatly	greatly	ADV
cet-2962	98	20	reduce	reduce	VERB
cet-2962	98	21	while	while	SCONJ
cet-2962	98	22	the	the	DET
cet-2962	98	23	difference	difference	NOUN
cet-2962	98	24	of	of	ADP
cet-2962	98	25	hydrogenation	hydrogenation	NOUN
cet-2962	98	26	heat	heat	NOUN
cet-2962	98	27	is	be	AUX
cet-2962	98	28	enhanced	enhance	VERB
cet-2962	98	29	.	.	PUNCT
cet-2962	99	1	this	this	DET
cet-2962	99	2	result	result	NOUN
cet-2962	99	3	indicates	indicate	VERB
cet-2962	99	4	that	that	SCONJ
cet-2962	99	5	by	by	ADP
cet-2962	99	6	using	use	VERB
cet-2962	99	7	catalysis	catalysis	NOUN
cet-2962	99	8	of	of	ADP
cet-2962	99	9	the	the	DET
cet-2962	99	10	catalyst	catalyst	NOUN
cet-2962	99	11	,	,	PUNCT
cet-2962	99	12	the	the	DET
cet-2962	99	13	selectivity	selectivity	NOUN
cet-2962	99	14	can	can	AUX
cet-2962	99	15	be	be	AUX
cet-2962	99	16	effectively	effectively	ADV
cet-2962	99	17	tuned	tune	VERB
cet-2962	99	18	by	by	ADP
cet-2962	99	19	promoting	promote	VERB
cet-2962	99	20	activity	activity	NOUN
cet-2962	99	21	of	of	ADP
cet-2962	99	22	c	c	NOUN
cet-2962	99	23	=	=	NOUN
cet-2962	99	24	o	o	NOUN
cet-2962	99	25	hydrogenation	hydrogenation	NOUN
cet-2962	99	26	while	while	SCONJ
cet-2962	99	27	inhibiting	inhibit	VERB
cet-2962	99	28	c	c	NOUN
cet-2962	99	29	=	=	NOUN
cet-2962	99	30	c	c	NOUN
cet-2962	99	31	hydrogenation	hydrogenation	NOUN
cet-2962	99	32	.	.	PUNCT
cet-2962	100	1	3.3	3.3	NUM
cet-2962	100	2	atomic	atomic	ADJ
cet-2962	100	3	hydrogenation	hydrogenation	NOUN
cet-2962	100	4	of	of	ADP
cet-2962	100	5	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	100	6	the	the	DET
cet-2962	100	7	mechanism	mechanism	NOUN
cet-2962	100	8	of	of	ADP
cet-2962	100	9	atomic	atomic	ADJ
cet-2962	100	10	hydrogenation	hydrogenation	NOUN
cet-2962	100	11	catalyzed	catalyze	VERB
cet-2962	100	12	by	by	ADP
cet-2962	100	13	the	the	DET
cet-2962	100	14	catalyst	catalyst	NOUN
cet-2962	100	15	surface	surface	NOUN
cet-2962	100	16	is	be	AUX
cet-2962	100	17	different	different	ADJ
cet-2962	100	18	from	from	ADP
cet-2962	100	19	that	that	PRON
cet-2962	100	20	of	of	ADP
cet-2962	100	21	the	the	DET
cet-2962	100	22	aforementioned	aforementioned	ADJ
cet-2962	100	23	molecular	molecular	ADJ
cet-2962	100	24	hydrogenation	hydrogenation	NOUN
cet-2962	100	25	mechanism	mechanism	NOUN
cet-2962	100	26	.	.	PUNCT
cet-2962	101	1	generally	generally	ADV
cet-2962	101	2	,	,	PUNCT
cet-2962	101	3	h2	h2	PROPN
cet-2962	101	4	is	be	AUX
cet-2962	101	5	dissociated	dissociate	VERB
cet-2962	101	6	into	into	ADP
cet-2962	101	7	h	h	NOUN
cet-2962	101	8	atoms	atom	NOUN
cet-2962	101	9	firstly	firstly	ADV
cet-2962	101	10	and	and	CCONJ
cet-2962	101	11	then	then	ADV
cet-2962	101	12	h	h	PROPN
cet-2962	101	13	is	be	AUX
cet-2962	101	14	added	add	VERB
cet-2962	101	15	stepwise	stepwise	NOUN
cet-2962	101	16	to	to	ADP
cet-2962	101	17	unsaturated	unsaturated	ADJ
cet-2962	101	18	atoms	atom	NOUN
cet-2962	101	19	.	.	PUNCT
cet-2962	102	1	therefore	therefore	ADV
cet-2962	102	2	,	,	PUNCT
cet-2962	102	3	it	it	PRON
cet-2962	102	4	is	be	AUX
cet-2962	102	5	necessary	necessary	ADJ
cet-2962	102	6	to	to	PART
cet-2962	102	7	investigate	investigate	VERB
cet-2962	102	8	the	the	DET
cet-2962	102	9	atomic	atomic	ADJ
cet-2962	102	10	hydrogenation	hydrogenation	NOUN
cet-2962	102	11	in	in	ADP
cet-2962	102	12	gas	gas	NOUN
cet-2962	102	13	phase	phase	NOUN
cet-2962	102	14	before	before	ADP
cet-2962	102	15	understanding	understand	VERB
cet-2962	102	16	the	the	DET
cet-2962	102	17	mechanism	mechanism	NOUN
cet-2962	102	18	on	on	ADP
cet-2962	102	19	catalyst	catalyst	NOUN
cet-2962	102	20	.	.	PUNCT
cet-2962	103	1	as	as	SCONJ
cet-2962	103	2	mentioned	mention	VERB
cet-2962	103	3	above	above	ADV
cet-2962	103	4	,	,	PUNCT
cet-2962	103	5	for	for	ADP
cet-2962	103	6	the	the	DET
cet-2962	103	7	molecular	molecular	ADJ
cet-2962	103	8	hydrogenation	hydrogenation	NOUN
cet-2962	103	9	system	system	NOUN
cet-2962	103	10	of	of	ADP
cet-2962	103	11	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	103	12	,	,	PUNCT
cet-2962	103	13	the	the	DET
cet-2962	103	14	results	result	NOUN
cet-2962	103	15	of	of	ADP
cet-2962	103	16	b3lyp	b3lyp	NUM
cet-2962	103	17	are	be	AUX
cet-2962	103	18	more	more	ADV
cet-2962	103	19	reliable	reliable	ADJ
cet-2962	103	20	and	and	CCONJ
cet-2962	103	21	less	less	ADV
cet-2962	103	22	timeconsuming	timeconsuming	ADJ
cet-2962	103	23	.	.	PUNCT
cet-2962	104	1	so	so	ADV
cet-2962	104	2	,	,	PUNCT
cet-2962	104	3	for	for	ADP
cet-2962	104	4	the	the	DET
cet-2962	104	5	atomic	atomic	ADJ
cet-2962	104	6	hydrogenation	hydrogenation	NOUN
cet-2962	104	7	,	,	PUNCT
cet-2962	104	8	we	we	PRON
cet-2962	104	9	still	still	ADV
cet-2962	104	10	use	use	VERB
cet-2962	104	11	this	this	DET
cet-2962	104	12	level	level	NOUN
cet-2962	104	13	of	of	ADP
cet-2962	104	14	theory	theory	NOUN
cet-2962	104	15	.	.	PUNCT
cet-2962	105	1	the	the	DET
cet-2962	105	2	designed	design	VERB
cet-2962	105	3	channel	channel	NOUN
cet-2962	105	4	for	for	ADP
cet-2962	105	5	the	the	DET
cet-2962	105	6	atomic	atomic	ADJ
cet-2962	105	7	hydrogenation	hydrogenation	NOUN
cet-2962	105	8	of	of	ADP
cet-2962	105	9	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	105	10	is	be	AUX
cet-2962	105	11	as	as	SCONJ
cet-2962	105	12	follows	follow	VERB
cet-2962	105	13	:	:	PUNCT
cet-2962	105	14	ch3chchcho+h→ts9h→c2	ch3chchcho+h→ts9h→c2	PROPN
cet-2962	105	15	→ch3ch2chcho	→ch3ch2chcho	PUNCT
cet-2962	105	16	(	(	PUNCT
cet-2962	105	17	9	9	NUM
cet-2962	105	18	)	)	PUNCT
cet-2962	105	19	ch3chchcho+h→ts10h→c3→ch3chch2cho	ch3chchcho+h→ts10h→c3→ch3chch2cho	NOUN
cet-2962	105	20	(	(	PUNCT
cet-2962	105	21	10	10	NUM
cet-2962	105	22	)	)	PUNCT
cet-2962	105	23	ch3chchcho+h→ts11h→c4→ch3chchch2o	ch3chchcho+h→ts11h→c4→ch3chchch2o	NOUN
cet-2962	105	24	(	(	PUNCT
cet-2962	105	25	11	11	NUM
cet-2962	105	26	)	)	PUNCT
cet-2962	105	27	ch3chchcho+h→ts12h→o5→ch3chchchoh	ch3chchcho+h→ts12h→o5→ch3chchchoh	NOUN
cet-2962	105	28	(	(	PUNCT
cet-2962	105	29	12	12	NUM
cet-2962	105	30	)	)	PUNCT
cet-2962	105	31	for	for	ADP
cet-2962	105	32	channel	channel	NOUN
cet-2962	105	33	(	(	PUNCT
cet-2962	105	34	9	9	NUM
cet-2962	105	35	)	)	PUNCT
cet-2962	105	36	,	,	PUNCT
cet-2962	105	37	h	h	NOUN
cet-2962	105	38	atom	atom	NOUN
cet-2962	105	39	attacks	attack	NOUN
cet-2962	105	40	c2	c2	PROPN
cet-2962	105	41	to	to	PART
cet-2962	105	42	generate	generate	VERB
cet-2962	105	43	ch3ch2chcho	ch3ch2chcho	NOUN
cet-2962	105	44	radical	radical	ADJ
cet-2962	105	45	.	.	PUNCT
cet-2962	106	1	this	this	DET
cet-2962	106	2	process	process	NOUN
cet-2962	106	3	needs	need	VERB
cet-2962	106	4	to	to	PART
cet-2962	106	5	surmount	surmount	VERB
cet-2962	106	6	an	an	DET
cet-2962	106	7	activation	activation	NOUN
cet-2962	106	8	energy	energy	NOUN
cet-2962	106	9	of	of	ADP
cet-2962	106	10	6.79	6.79	NUM
cet-2962	106	11	kj	kj	PROPN
cet-2962	106	12	/	/	SYM
cet-2962	106	13	mol	mol	PROPN
cet-2962	106	14	;	;	PUNCT
cet-2962	106	15	for	for	ADP
cet-2962	106	16	channel	channel	NOUN
cet-2962	106	17	(	(	PUNCT
cet-2962	106	18	10	10	NUM
cet-2962	106	19	)	)	PUNCT
cet-2962	106	20	,	,	PUNCT
cet-2962	106	21	energy	energy	NOUN
cet-2962	106	22	barrier	barrier	NOUN
cet-2962	106	23	of	of	ADP
cet-2962	106	24	8.64	8.64	NUM
cet-2962	106	25	kj	kj	PROPN
cet-2962	106	26	/	/	SYM
cet-2962	106	27	mol	mol	PROPN
cet-2962	106	28	is	be	AUX
cet-2962	106	29	needed	need	VERB
cet-2962	106	30	for	for	ADP
cet-2962	106	31	h	h	PROPN
cet-2962	106	32	atom	atom	NOUN
cet-2962	106	33	attacking	attack	VERB
cet-2962	106	34	c3	c3	NOUN
cet-2962	106	35	,	,	PUNCT
cet-2962	106	36	resulting	result	VERB
cet-2962	106	37	in	in	ADP
cet-2962	106	38	the	the	DET
cet-2962	106	39	product	product	NOUN
cet-2962	106	40	of	of	ADP
cet-2962	106	41	ch3chch2cho	ch3chch2cho	NOUN
cet-2962	106	42	free	free	ADJ
cet-2962	106	43	radical	radical	ADJ
cet-2962	106	44	;	;	PUNCT
cet-2962	106	45	for	for	ADP
cet-2962	106	46	channel	channel	NOUN
cet-2962	106	47	(	(	PUNCT
cet-2962	106	48	11	11	NUM
cet-2962	106	49	)	)	PUNCT
cet-2962	106	50	,	,	PUNCT
cet-2962	106	51	h	h	NOUN
cet-2962	106	52	atom	atom	NOUN
cet-2962	106	53	attacks	attack	NOUN
cet-2962	106	54	c4	c4	NOUN
cet-2962	106	55	to	to	PART
cet-2962	106	56	generate	generate	VERB
cet-2962	106	57	ch3chchch2o	ch3chchch2o	NOUN
cet-2962	106	58	free	free	ADJ
cet-2962	106	59	radical	radical	ADJ
cet-2962	106	60	.	.	PUNCT
cet-2962	107	1	this	this	DET
cet-2962	107	2	step	step	NOUN
cet-2962	107	3	needs	need	VERB
cet-2962	107	4	to	to	PART
cet-2962	107	5	overcome	overcome	VERB
cet-2962	107	6	the	the	DET
cet-2962	107	7	barrier	barrier	NOUN
cet-2962	107	8	of	of	ADP
cet-2962	107	9	20.83	20.83	NUM
cet-2962	107	10	kj	kj	PROPN
cet-2962	107	11	/	/	SYM
cet-2962	107	12	mol	mol	PROPN
cet-2962	107	13	;	;	PUNCT
cet-2962	107	14	and	and	CCONJ
cet-2962	107	15	for	for	ADP
cet-2962	107	16	the	the	DET
cet-2962	107	17	channel	channel	NOUN
cet-2962	107	18	(	(	PUNCT
cet-2962	107	19	12	12	NUM
cet-2962	107	20	)	)	PUNCT
cet-2962	107	21	,	,	PUNCT
cet-2962	107	22	the	the	DET
cet-2962	107	23	activation	activation	NOUN
cet-2962	107	24	energy	energy	NOUN
cet-2962	107	25	is	be	AUX
cet-2962	107	26	calculated	calculate	VERB
cet-2962	107	27	to	to	PART
cet-2962	107	28	be	be	AUX
cet-2962	107	29	17.01	17.01	NUM
cet-2962	107	30	kj	kj	PROPN
cet-2962	107	31	/	/	SYM
cet-2962	107	32	mol	mol	NOUN
cet-2962	107	33	for	for	ADP
cet-2962	107	34	h	h	NOUN
cet-2962	107	35	attacking	attack	VERB
cet-2962	107	36	o5	o5	PROPN
cet-2962	107	37	in	in	ADP
cet-2962	107	38	which	which	PRON
cet-2962	107	39	ch3chchchoh	ch3chchchoh	PROPN
cet-2962	107	40	free	free	ADJ
cet-2962	107	41	radical	radical	NOUN
cet-2962	107	42	is	be	AUX
cet-2962	107	43	generated	generate	VERB
cet-2962	107	44	.	.	PUNCT
cet-2962	108	1	thus	thus	ADV
cet-2962	108	2	,	,	PUNCT
cet-2962	108	3	the	the	DET
cet-2962	108	4	lowest	low	ADJ
cet-2962	108	5	activation	activation	NOUN
cet-2962	108	6	energy	energy	NOUN
cet-2962	108	7	is	be	AUX
cet-2962	108	8	found	find	VERB
cet-2962	108	9	in	in	ADP
cet-2962	108	10	the	the	DET
cet-2962	108	11	channel	channel	NOUN
cet-2962	108	12	(	(	PUNCT
cet-2962	108	13	9	9	NUM
cet-2962	108	14	)	)	PUNCT
cet-2962	108	15	,	,	PUNCT
cet-2962	108	16	and	and	CCONJ
cet-2962	108	17	meanwhile	meanwhile	ADV
cet-2962	108	18	,	,	PUNCT
cet-2962	108	19	the	the	DET
cet-2962	108	20	heat	heat	NOUN
cet-2962	108	21	release	release	NOUN
cet-2962	108	22	is	be	AUX
cet-2962	108	23	also	also	ADV
cet-2962	108	24	the	the	DET
cet-2962	108	25	least	least	ADJ
cet-2962	108	26	.	.	PUNCT
cet-2962	109	1	therefore	therefore	ADV
cet-2962	109	2	,	,	PUNCT
cet-2962	109	3	among	among	ADP
cet-2962	109	4	the	the	DET
cet-2962	109	5	four	four	NUM
cet-2962	109	6	channels	channel	NOUN
cet-2962	109	7	,	,	PUNCT
cet-2962	109	8	h	h	NOUN
cet-2962	109	9	atom	atom	NOUN
cet-2962	109	10	tends	tend	VERB
cet-2962	109	11	to	to	PART
cet-2962	109	12	follow	follow	VERB
cet-2962	109	13	the	the	DET
cet-2962	109	14	channel	channel	NOUN
cet-2962	109	15	(	(	PUNCT
cet-2962	109	16	9	9	NUM
cet-2962	109	17	)	)	PUNCT
cet-2962	109	18	to	to	PART
cet-2962	109	19	react	react	VERB
cet-2962	109	20	with	with	ADP
cet-2962	109	21	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	109	22	,	,	PUNCT
cet-2962	109	23	that	that	ADV
cet-2962	109	24	is	is	ADV
cet-2962	109	25	,	,	PUNCT
cet-2962	109	26	h	h	NOUN
cet-2962	109	27	attacks	attack	NOUN
cet-2962	109	28	c2	c2	PROPN
cet-2962	109	29	to	to	PART
cet-2962	109	30	generate	generate	VERB
cet-2962	109	31	ch3ch2chcho	ch3ch2chcho	NOUN
cet-2962	109	32	free	free	ADJ
cet-2962	109	33	radical	radical	ADJ
cet-2962	109	34	is	be	AUX
cet-2962	109	35	most	most	ADV
cet-2962	109	36	favorable	favorable	ADJ
cet-2962	109	37	.	.	PUNCT
cet-2962	110	1	comparing	compare	VERB
cet-2962	110	2	with	with	ADP
cet-2962	110	3	the	the	DET
cet-2962	110	4	molecular	molecular	ADJ
cet-2962	110	5	hydrogenation	hydrogenation	NOUN
cet-2962	110	6	,	,	PUNCT
cet-2962	110	7	the	the	DET
cet-2962	110	8	activation	activation	NOUN
cet-2962	110	9	energy	energy	NOUN
cet-2962	110	10	of	of	ADP
cet-2962	110	11	atomic	atomic	ADJ
cet-2962	110	12	hydrogenation	hydrogenation	NOUN
cet-2962	110	13	is	be	AUX
cet-2962	110	14	relatively	relatively	ADV
cet-2962	110	15	lower	low	ADJ
cet-2962	110	16	,	,	PUNCT
cet-2962	110	17	but	but	CCONJ
cet-2962	110	18	the	the	DET
cet-2962	110	19	difference	difference	NOUN
cet-2962	110	20	in	in	ADP
cet-2962	110	21	energy	energy	NOUN
cet-2962	110	22	barrier	barrier	NOUN
cet-2962	110	23	between	between	ADP
cet-2962	110	24	c	c	NOUN
cet-2962	110	25	=	=	NOUN
cet-2962	110	26	c	c	NOUN
cet-2962	110	27	and	and	CCONJ
cet-2962	110	28	c	c	X
cet-2962	110	29	=	=	NOUN
cet-2962	110	30	o	o	NOUN
cet-2962	110	31	is	be	AUX
cet-2962	110	32	slightly	slightly	ADV
cet-2962	110	33	increased	increase	VERB
cet-2962	110	34	.	.	PUNCT
cet-2962	111	1	this	this	DET
cet-2962	111	2	result	result	NOUN
cet-2962	111	3	further	far	ADV
cet-2962	111	4	indicates	indicate	VERB
cet-2962	111	5	that	that	SCONJ
cet-2962	111	6	the	the	DET
cet-2962	111	7	selectivity	selectivity	NOUN
cet-2962	111	8	of	of	ADP
cet-2962	111	9	c	c	NOUN
cet-2962	111	10	=	=	NOUN
cet-2962	111	11	c	c	NOUN
cet-2962	111	12	and	and	CCONJ
cet-2962	111	13	c	c	NOUN
cet-2962	111	14	=	=	NOUN
cet-2962	111	15	o	o	NOUN
cet-2962	111	16	hydrogenation	hydrogenation	NOUN
cet-2962	111	17	can	can	AUX
cet-2962	111	18	be	be	AUX
cet-2962	111	19	subtly	subtly	ADV
cet-2962	111	20	controlled	control	VERB
cet-2962	111	21	on	on	ADP
cet-2962	111	22	the	the	DET
cet-2962	111	23	catalyst	catalyst	NOUN
cet-2962	111	24	surface	surface	NOUN
cet-2962	111	25	.	.	PUNCT
cet-2962	112	1	4	4	X
cet-2962	112	2	.	.	X
cet-2962	112	3	conclusion	conclusion	NOUN
cet-2962	112	4	these	these	DET
cet-2962	112	5	results	result	NOUN
cet-2962	112	6	indicate	indicate	VERB
cet-2962	112	7	that	that	SCONJ
cet-2962	112	8	the	the	DET
cet-2962	112	9	selectivity	selectivity	NOUN
cet-2962	112	10	of	of	ADP
cet-2962	112	11	c	c	NOUN
cet-2962	112	12	=	=	NOUN
cet-2962	112	13	c	c	NOUN
cet-2962	112	14	and	and	CCONJ
cet-2962	112	15	c	c	NOUN
cet-2962	112	16	=	=	NOUN
cet-2962	112	17	o	o	NOUN
cet-2962	112	18	hydrogenation	hydrogenation	NOUN
cet-2962	112	19	can	can	AUX
cet-2962	112	20	be	be	AUX
cet-2962	112	21	tuned	tune	VERB
cet-2962	112	22	by	by	ADP
cet-2962	112	23	using	use	VERB
cet-2962	112	24	the	the	DET
cet-2962	112	25	catalyst	catalyst	NOUN
cet-2962	112	26	.	.	PUNCT
cet-2962	113	1	through	through	ADP
cet-2962	113	2	comparing	compare	VERB
cet-2962	113	3	the	the	DET
cet-2962	113	4	results	result	NOUN
cet-2962	113	5	obtained	obtain	VERB
cet-2962	113	6	from	from	ADP
cet-2962	113	7	b3lyp	b3lyp	PROPN
cet-2962	113	8	,	,	PUNCT
cet-2962	113	9	pw91	pw91	PROPN
cet-2962	113	10	and	and	CCONJ
cet-2962	113	11	cbs	cbs	PROPN
cet-2962	113	12	-	-	PUNCT
cet-2962	113	13	apno	apno	NOUN
cet-2962	113	14	,	,	PUNCT
cet-2962	113	15	it	it	PRON
cet-2962	113	16	was	be	AUX
cet-2962	113	17	found	find	VERB
cet-2962	113	18	the	the	DET
cet-2962	113	19	results	result	NOUN
cet-2962	113	20	of	of	ADP
cet-2962	113	21	b3lyp	b3lyp	NUM
cet-2962	113	22	are	be	AUX
cet-2962	113	23	very	very	ADV
cet-2962	113	24	close	close	ADJ
cet-2962	113	25	to	to	ADP
cet-2962	113	26	those	those	PRON
cet-2962	113	27	of	of	ADP
cet-2962	113	28	more	more	ADV
cet-2962	113	29	accurate	accurate	ADJ
cet-2962	113	30	method	method	NOUN
cet-2962	113	31	of	of	ADP
cet-2962	113	32	cbs	cbs	PROPN
cet-2962	113	33	-	-	PUNCT
cet-2962	113	34	apno	apno	NOUN
cet-2962	113	35	.	.	PUNCT
cet-2962	114	1	in	in	ADP
cet-2962	114	2	consideration	consideration	NOUN
cet-2962	114	3	of	of	ADP
cet-2962	114	4	less	less	ADJ
cet-2962	114	5	time323	time323	ADJ
cet-2962	114	6	consuming	consuming	NOUN
cet-2962	114	7	for	for	ADP
cet-2962	114	8	b3lyp	b3lyp	NOUN
cet-2962	114	9	,	,	PUNCT
cet-2962	114	10	it	it	PRON
cet-2962	114	11	was	be	AUX
cet-2962	114	12	concluded	conclude	VERB
cet-2962	114	13	b3lyp	b3lyp	PUNCT
cet-2962	114	14	has	have	VERB
cet-2962	114	15	the	the	DET
cet-2962	114	16	highest	high	ADJ
cet-2962	114	17	efficiency	efficiency	NOUN
cet-2962	114	18	for	for	ADP
cet-2962	114	19	gaseous	gaseous	ADJ
cet-2962	114	20	hydrogenation	hydrogenation	NOUN
cet-2962	114	21	of	of	ADP
cet-2962	114	22	such	such	DET
cet-2962	114	23	an	an	DET
cet-2962	114	24	unsaturated	unsaturated	ADJ
cet-2962	114	25	aldehyde	aldehyde	NOUN
cet-2962	114	26	system	system	NOUN
cet-2962	114	27	.	.	PUNCT
cet-2962	115	1	reference	reference	NOUN
cet-2962	115	2	bailie	bailie	PROPN
cet-2962	115	3	j.e	j.e	PROPN
cet-2962	115	4	.	.	PROPN
cet-2962	115	5	,	,	PUNCT
cet-2962	115	6	abdullah	abdullah	PROPN
cet-2962	115	7	h.a	h.a	PROPN
cet-2962	115	8	.	.	PROPN
cet-2962	115	9	,	,	PUNCT
cet-2962	116	1	anderson	anderson	PROPN
cet-2962	116	2	j.a	j.a	PROPN
cet-2962	116	3	.	.	PROPN
cet-2962	116	4	,	,	PUNCT
cet-2962	116	5	rochester	rochester	PROPN
cet-2962	116	6	c.h	c.h	PROPN
cet-2962	116	7	.	.	PROPN
cet-2962	116	8	,	,	PUNCT
cet-2962	116	9	richardson	richardson	PROPN
cet-2962	116	10	n.v	n.v	PROPN
cet-2962	116	11	.	.	PROPN
cet-2962	116	12	,	,	PUNCT
cet-2962	116	13	hodge	hodge	PROPN
cet-2962	116	14	n.	n.	PROPN
cet-2962	116	15	,	,	PUNCT
cet-2962	116	16	hutchings	hutchings	PROPN
cet-2962	116	17	g.j	g.j	PROPN
cet-2962	116	18	.	.	PROPN
cet-2962	116	19	,	,	PUNCT
cet-2962	116	20	2001	2001	NUM
cet-2962	116	21	,	,	PUNCT
cet-2962	116	22	hydrogenation	hydrogenation	NOUN
cet-2962	116	23	of	of	ADP
cet-2962	116	24	but-2	but-2	NOUN
cet-2962	116	25	-	-	ADJ
cet-2962	116	26	enal	enal	ADJ
cet-2962	116	27	over	over	ADP
cet-2962	116	28	supported	support	VERB
cet-2962	116	29	au	au	PROPN
cet-2962	116	30	/	/	SYM
cet-2962	116	31	zno	zno	NOUN
cet-2962	116	32	catalysts	catalyst	NOUN
cet-2962	116	33	,	,	PUNCT
cet-2962	116	34	physical	physical	ADJ
cet-2962	116	35	chemistry	chemistry	NOUN
cet-2962	116	36	chemical	chemical	NOUN
cet-2962	116	37	physics	physics	PROPN
cet-2962	116	38	,	,	PUNCT
cet-2962	116	39	3(18	3(18	NUM
cet-2962	116	40	)	)	PUNCT
cet-2962	116	41	,	,	PUNCT
cet-2962	116	42	4113	4113	NUM
cet-2962	116	43	-	-	SYM
cet-2962	116	44	4121	4121	NUM
cet-2962	116	45	,	,	PUNCT
cet-2962	116	46	doi	doi	NOUN
cet-2962	116	47	:	:	PUNCT
cet-2962	116	48	10.1039	10.1039	NUM
cet-2962	116	49	/	/	SYM
cet-2962	116	50	b103880j	b103880j	PROPN
cet-2962	116	51	bi	bi	PROPN
cet-2962	116	52	h.m	h.m	PROPN
cet-2962	116	53	.	.	PROPN
cet-2962	116	54	,	,	PUNCT
cet-2962	116	55	xie	xie	PROPN
cet-2962	116	56	p.t	p.t	PROPN
cet-2962	116	57	.	.	PROPN
cet-2962	116	58	,	,	PUNCT
cet-2962	116	59	li	li	PROPN
cet-2962	116	60	y.	y.	PROPN
cet-2962	116	61	,	,	PUNCT
cet-2962	116	62	you	you	PRON
cet-2962	116	63	f.y	f.y	VERB
cet-2962	116	64	.	.	PROPN
cet-2962	116	65	,	,	PUNCT
cet-2962	117	1	hu	hu	PROPN
cet-2962	117	2	j.p	j.p	PROPN
cet-2962	117	3	.	.	PROPN
cet-2962	117	4	,	,	PUNCT
cet-2962	117	5	2010	2010	NUM
cet-2962	117	6	,	,	PUNCT
cet-2962	117	7	theoretical	theoretical	ADJ
cet-2962	117	8	studies	study	NOUN
cet-2962	117	9	on	on	ADP
cet-2962	117	10	the	the	DET
cet-2962	117	11	reaction	reaction	NOUN
cet-2962	117	12	mechanism	mechanism	NOUN
cet-2962	117	13	of	of	ADP
cet-2962	117	14	formaldehyde	formaldehyde	NOUN
cet-2962	117	15	photocatalytic	photocatalytic	ADJ
cet-2962	117	16	degradation	degradation	NOUN
cet-2962	117	17	,	,	PUNCT
cet-2962	117	18	journal	journal	NOUN
cet-2962	117	19	of	of	ADP
cet-2962	117	20	molecular	molecular	ADJ
cet-2962	117	21	science	science	NOUN
cet-2962	117	22	,	,	PUNCT
cet-2962	117	23	6	6	NUM
cet-2962	117	24	,	,	PUNCT
cet-2962	117	25	010	010	NUM
cet-2962	117	26	,	,	PUNCT
cet-2962	117	27	doi	doi	NOUN
cet-2962	117	28	:	:	PUNCT
cet-2962	117	29	10.14233	10.14233	NUM
cet-2962	117	30	/	/	SYM
cet-2962	117	31	ajchem.2013.13154	ajchem.2013.13154	PROPN
cet-2962	117	32	breen	breen	PROPN
cet-2962	117	33	j.p	j.p	PROPN
cet-2962	117	34	.	.	PROPN
cet-2962	117	35	,	,	PUNCT
cet-2962	117	36	burch	burch	PROPN
cet-2962	117	37	r.	r.	PROPN
cet-2962	117	38	,	,	PUNCT
cet-2962	117	39	gomez	gomez	NOUN
cet-2962	117	40	-	-	PUNCT
cet-2962	117	41	lopez	lopez	PROPN
cet-2962	117	42	j.	j.	PROPN
cet-2962	117	43	,	,	PUNCT
cet-2962	117	44	griffin	griffin	PROPN
cet-2962	117	45	k.	k.	PROPN
cet-2962	117	46	,	,	PUNCT
cet-2962	117	47	hayes	hayes	PROPN
cet-2962	117	48	m.	m.	PROPN
cet-2962	117	49	,	,	PUNCT
cet-2962	117	50	2004	2004	NUM
cet-2962	117	51	,	,	PUNCT
cet-2962	117	52	steric	steric	ADJ
cet-2962	117	53	effects	effect	NOUN
cet-2962	117	54	in	in	ADP
cet-2962	117	55	the	the	DET
cet-2962	117	56	selective	selective	ADJ
cet-2962	117	57	hydrogenation	hydrogenation	NOUN
cet-2962	117	58	of	of	ADP
cet-2962	117	59	cinnamaldehyde	cinnamaldehyde	NOUN
cet-2962	117	60	to	to	ADP
cet-2962	117	61	cinnamyl	cinnamyl	NOUN
cet-2962	117	62	alcohol	alcohol	NOUN
cet-2962	117	63	using	use	VERB
cet-2962	117	64	an	an	DET
cet-2962	117	65	ir	ir	PROPN
cet-2962	117	66	/	/	SYM
cet-2962	117	67	c	c	NOUN
cet-2962	117	68	catalyst	catalyst	NOUN
cet-2962	117	69	,	,	PUNCT
cet-2962	117	70	applied	apply	VERB
cet-2962	117	71	catalysis	catalysis	NOUN
cet-2962	117	72	a	a	DET
cet-2962	117	73	:	:	PUNCT
cet-2962	117	74	general	general	ADJ
cet-2962	117	75	,	,	PUNCT
cet-2962	117	76	268(1	268(1	NUM
cet-2962	117	77	-	-	SYM
cet-2962	117	78	2	2	NUM
cet-2962	117	79	)	)	PUNCT
cet-2962	117	80	,	,	PUNCT
cet-2962	117	81	267	267	NUM
cet-2962	117	82	-	-	SYM
cet-2962	117	83	274	274	NUM
cet-2962	117	84	,	,	PUNCT
cet-2962	117	85	doi	doi	NOUN
cet-2962	117	86	:	:	PUNCT
cet-2962	117	87	10.1016	10.1016	NUM
cet-2962	117	88	/	/	SYM
cet-2962	117	89	j.apcata.2004.04.002	j.apcata.2004.04.002	PROPN
cet-2962	117	90	bus	bus	NOUN
cet-2962	117	91	e.	e.	PROPN
cet-2962	117	92	,	,	PUNCT
cet-2962	117	93	prins	prins	PROPN
cet-2962	117	94	r.	r.	PROPN
cet-2962	117	95	,	,	PUNCT
cet-2962	117	96	van	van	PROPN
cet-2962	117	97	bokhoven	bokhoven	NOUN
cet-2962	117	98	j.a	j.a	PROPN
cet-2962	117	99	.	.	PROPN
cet-2962	117	100	,	,	PUNCT
cet-2962	117	101	2007	2007	NUM
cet-2962	117	102	,	,	PUNCT
cet-2962	117	103	origin	origin	NOUN
cet-2962	117	104	of	of	ADP
cet-2962	117	105	the	the	DET
cet-2962	117	106	cluster	cluster	NOUN
cet-2962	117	107	-	-	PUNCT
cet-2962	117	108	size	size	NOUN
cet-2962	117	109	effect	effect	NOUN
cet-2962	117	110	in	in	ADP
cet-2962	117	111	the	the	DET
cet-2962	117	112	hydrogenation	hydrogenation	NOUN
cet-2962	117	113	of	of	ADP
cet-2962	117	114	cinnamaldehyde	cinnamaldehyde	NOUN
cet-2962	117	115	over	over	ADP
cet-2962	117	116	supported	support	VERB
cet-2962	117	117	au	au	ADJ
cet-2962	117	118	catalysts	catalyst	NOUN
cet-2962	117	119	,	,	PUNCT
cet-2962	117	120	catalysis	catalysis	NOUN
cet-2962	117	121	communications	communication	NOUN
cet-2962	117	122	,	,	PUNCT
cet-2962	117	123	8(9	8(9	NUM
cet-2962	117	124	)	)	PUNCT
cet-2962	117	125	,	,	PUNCT
cet-2962	117	126	1397	1397	NUM
cet-2962	117	127	-	-	SYM
cet-2962	117	128	1402	1402	NUM
cet-2962	117	129	,	,	PUNCT
cet-2962	117	130	doi	doi	NOUN
cet-2962	117	131	:	:	PUNCT
cet-2962	117	132	10.1016	10.1016	NUM
cet-2962	117	133	/	/	SYM
cet-2962	117	134	j.catcom.2006.11.040	j.catcom.2006.11.040	PROPN
cet-2962	117	135	delbecq	delbecq	PROPN
cet-2962	117	136	f.	f.	PROPN
cet-2962	117	137	,	,	PUNCT
cet-2962	117	138	sautet	sautet	NOUN
cet-2962	117	139	p.	p.	NOUN
cet-2962	117	140	,	,	PUNCT
cet-2962	117	141	2002	2002	NUM
cet-2962	117	142	,	,	PUNCT
cet-2962	117	143	a	a	DET
cet-2962	117	144	density	density	NOUN
cet-2962	117	145	functional	functional	ADJ
cet-2962	117	146	study	study	NOUN
cet-2962	117	147	of	of	ADP
cet-2962	117	148	adsorption	adsorption	NOUN
cet-2962	117	149	structures	structure	NOUN
cet-2962	117	150	of	of	ADP
cet-2962	117	151	unsaturated	unsaturated	ADJ
cet-2962	117	152	aldehydes	aldehyde	NOUN
cet-2962	117	153	on	on	ADP
cet-2962	117	154	pt	pt	X
cet-2962	117	155	(	(	PUNCT
cet-2962	117	156	111	111	NUM
cet-2962	117	157	):	):	PUNCT
cet-2962	117	158	a	a	DET
cet-2962	117	159	key	key	ADJ
cet-2962	117	160	factor	factor	NOUN
cet-2962	117	161	for	for	ADP
cet-2962	117	162	hydrogenation	hydrogenation	NOUN
cet-2962	117	163	selectivity	selectivity	NOUN
cet-2962	117	164	,	,	PUNCT
cet-2962	117	165	journal	journal	NOUN
cet-2962	117	166	of	of	ADP
cet-2962	117	167	catalysis	catalysis	NOUN
cet-2962	117	168	,	,	PUNCT
cet-2962	117	169	211(2	211(2	NUM
cet-2962	117	170	)	)	PUNCT
cet-2962	117	171	,	,	PUNCT
cet-2962	117	172	398	398	NUM
cet-2962	117	173	-	-	SYM
cet-2962	117	174	406	406	NUM
cet-2962	117	175	,	,	PUNCT
cet-2962	117	176	doi	doi	NOUN
cet-2962	117	177	:	:	PUNCT
cet-2962	117	178	10.1006	10.1006	NUM
cet-2962	117	179	/	/	SYM
cet-2962	117	180	jcat.2002.3744	jcat.2002.3744	PROPN
cet-2962	117	181	delbecq	delbecq	PROPN
cet-2962	117	182	f.	f.	PROPN
cet-2962	117	183	,	,	PUNCT
cet-2962	117	184	sautet	sautet	NOUN
cet-2962	117	185	p.	p.	NOUN
cet-2962	117	186	,	,	PUNCT
cet-2962	117	187	1995	1995	NUM
cet-2962	117	188	,	,	PUNCT
cet-2962	117	189	competitive	competitive	ADJ
cet-2962	117	190	c	c	NOUN
cet-2962	117	191	=	=	X
cet-2962	117	192	c	c	NOUN
cet-2962	117	193	and	and	CCONJ
cet-2962	117	194	c	c	NOUN
cet-2962	117	195	=	=	NOUN
cet-2962	117	196	o	o	NOUN
cet-2962	117	197	adsorption	adsorption	NOUN
cet-2962	117	198	of	of	ADP
cet-2962	117	199	α	α	PROPN
cet-2962	117	200	-	-	PUNCT
cet-2962	117	201	β	β	NOUN
cet-2962	117	202	-	-	PUNCT
cet-2962	117	203	unsaturated	unsaturate	VERB
cet-2962	117	204	aldehydes	aldehyde	NOUN
cet-2962	117	205	on	on	ADP
cet-2962	117	206	pt	pt	PROPN
cet-2962	117	207	and	and	CCONJ
cet-2962	117	208	pd	pd	PROPN
cet-2962	117	209	surfaces	surface	NOUN
cet-2962	117	210	in	in	ADP
cet-2962	117	211	relation	relation	NOUN
cet-2962	117	212	with	with	ADP
cet-2962	117	213	the	the	DET
cet-2962	117	214	selectivity	selectivity	NOUN
cet-2962	117	215	of	of	ADP
cet-2962	117	216	hydrogenation	hydrogenation	NOUN
cet-2962	117	217	reactions	reaction	NOUN
cet-2962	117	218	:	:	PUNCT
cet-2962	117	219	a	a	DET
cet-2962	117	220	theoretical	theoretical	ADJ
cet-2962	117	221	approach	approach	NOUN
cet-2962	117	222	,	,	PUNCT
cet-2962	117	223	journal	journal	NOUN
cet-2962	117	224	of	of	ADP
cet-2962	117	225	catalysis	catalysis	NOUN
cet-2962	117	226	,	,	PUNCT
cet-2962	117	227	152(2	152(2	NUM
cet-2962	117	228	)	)	PUNCT
cet-2962	117	229	,	,	PUNCT
cet-2962	117	230	217	217	NUM
cet-2962	117	231	-	-	SYM
cet-2962	117	232	236	236	NUM
cet-2962	117	233	,	,	PUNCT
cet-2962	117	234	doi	doi	NOUN
cet-2962	117	235	:	:	PUNCT
cet-2962	117	236	10.1006	10.1006	NUM
cet-2962	117	237	/	/	SYM
cet-2962	117	238	jcat.1995.1077	jcat.1995.1077	PROPN
cet-2962	117	239	gebauer	gebauer	PROPN
cet-2962	117	240	-	-	PUNCT
cet-2962	117	241	henke	henke	PROPN
cet-2962	117	242	e.	e.	PROPN
cet-2962	117	243	,	,	PUNCT
cet-2962	117	244	grams	grams	PROPN
cet-2962	117	245	j.	j.	PROPN
cet-2962	117	246	,	,	PUNCT
cet-2962	117	247	szubiakiewicz	szubiakiewicz	PROPN
cet-2962	117	248	e.	e.	PROPN
cet-2962	117	249	,	,	PUNCT
cet-2962	117	250	farbotko	farbotko	PROPN
cet-2962	117	251	j.	j.	PROPN
cet-2962	117	252	,	,	PUNCT
cet-2962	117	253	touroude	touroude	NOUN
cet-2962	117	254	r.	r.	PROPN
cet-2962	117	255	,	,	PUNCT
cet-2962	117	256	rynkowski	rynkowski	PROPN
cet-2962	117	257	j.	j.	PROPN
cet-2962	117	258	,	,	PUNCT
cet-2962	117	259	2007	2007	NUM
cet-2962	117	260	,	,	PUNCT
cet-2962	117	261	pt	pt	PROPN
cet-2962	117	262	/	/	SYM
cet-2962	117	263	ga2o3	ga2o3	PROPN
cet-2962	117	264	catalysts	catalyst	NOUN
cet-2962	117	265	of	of	ADP
cet-2962	117	266	selective	selective	ADJ
cet-2962	117	267	hydrogenation	hydrogenation	NOUN
cet-2962	117	268	of	of	ADP
cet-2962	117	269	crotonaldehyde	crotonaldehyde	PROPN
cet-2962	117	270	,	,	PUNCT
cet-2962	117	271	journal	journal	NOUN
cet-2962	117	272	of	of	ADP
cet-2962	117	273	catalysis	catalysis	NOUN
cet-2962	117	274	,	,	PUNCT
cet-2962	117	275	250(2	250(2	NUM
cet-2962	117	276	)	)	PUNCT
cet-2962	117	277	,	,	PUNCT
cet-2962	117	278	195	195	NUM
cet-2962	117	279	-	-	SYM
cet-2962	117	280	208	208	NUM
cet-2962	117	281	,	,	PUNCT
cet-2962	117	282	doi	doi	NOUN
cet-2962	117	283	:	:	PUNCT
cet-2962	117	284	10.1016	10.1016	NUM
cet-2962	117	285	/	/	SYM
cet-2962	117	286	j.jcat.2007.06.021	j.jcat.2007.06.021	PROPN
cet-2962	117	287	kennedy	kennedy	PROPN
cet-2962	117	288	g.	g.	PROPN
cet-2962	117	289	,	,	PUNCT
cet-2962	117	290	baker	baker	PROPN
cet-2962	117	291	l.r	l.r	PROPN
cet-2962	117	292	.	.	PROPN
cet-2962	117	293	,	,	PUNCT
cet-2962	117	294	somorjai	somorjai	PROPN
cet-2962	117	295	g.a	g.a	PROPN
cet-2962	117	296	.	.	PROPN
cet-2962	117	297	,	,	PUNCT
cet-2962	117	298	2014	2014	NUM
cet-2962	117	299	,	,	PUNCT
cet-2962	117	300	selective	selective	ADJ
cet-2962	117	301	amplification	amplification	NOUN
cet-2962	117	302	of	of	ADP
cet-2962	117	303	c	c	NOUN
cet-2962	117	304	=	=	NOUN
cet-2962	117	305	o	o	NOUN
cet-2962	117	306	bond	bond	NOUN
cet-2962	117	307	hydrogenation	hydrogenation	NOUN
cet-2962	117	308	on	on	ADP
cet-2962	117	309	pt	pt	PROPN
cet-2962	117	310	/	/	SYM
cet-2962	117	311	tio2	tio2	NOUN
cet-2962	117	312	:	:	PUNCT
cet-2962	117	313	catalytic	catalytic	ADJ
cet-2962	117	314	reaction	reaction	NOUN
cet-2962	117	315	and	and	CCONJ
cet-2962	117	316	sum	sum	VERB
cet-2962	117	317	‐	‐	ADJ
cet-2962	117	318	frequency	frequency	NOUN
cet-2962	117	319	generation	generation	NOUN
cet-2962	117	320	vibrational	vibrational	NOUN
cet-2962	117	321	spectroscopy	spectroscopy	NOUN
cet-2962	117	322	studies	study	NOUN
cet-2962	117	323	of	of	ADP
cet-2962	117	324	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	117	325	hydrogenation	hydrogenation	NOUN
cet-2962	117	326	,	,	PUNCT
cet-2962	117	327	angewandte	angewandte	PROPN
cet-2962	117	328	chemie	chemie	PROPN
cet-2962	117	329	,	,	PUNCT
cet-2962	117	330	126(13	126(13	NUM
cet-2962	117	331	)	)	PUNCT
cet-2962	117	332	,	,	PUNCT
cet-2962	117	333	3473	3473	NUM
cet-2962	117	334	-	-	SYM
cet-2962	117	335	3476	3476	NUM
cet-2962	117	336	,	,	PUNCT
cet-2962	117	337	doi	doi	NOUN
cet-2962	117	338	:	:	PUNCT
cet-2962	117	339	10.1002	10.1002	NUM
cet-2962	117	340	/	/	SYM
cet-2962	117	341	ange.201400081	ange.201400081	PROPN
cet-2962	117	342	li	li	PROPN
cet-2962	117	343	z.	z.	PROPN
cet-2962	117	344	,	,	PUNCT
cet-2962	117	345	chen	chen	PROPN
cet-2962	117	346	z.x	z.x	PROPN
cet-2962	117	347	.	.	PROPN
cet-2962	117	348	,	,	PUNCT
cet-2962	117	349	kang	kang	PROPN
cet-2962	117	350	g.	g.	PROPN
cet-2962	117	351	,	,	PUNCT
cet-2962	117	352	he	he	PRON
cet-2962	117	353	x.	x.	NOUN
cet-2962	117	354	,	,	PUNCT
cet-2962	117	355	2008	2008	NUM
cet-2962	117	356	,	,	PUNCT
cet-2962	117	357	hydrogenation	hydrogenation	NOUN
cet-2962	117	358	of	of	ADP
cet-2962	117	359	conjugated	conjugated	ADJ
cet-2962	117	360	cc	cc	PROPN
cet-2962	117	361	and	and	CCONJ
cet-2962	117	362	co	co	NOUN
cet-2962	117	363	bonds	bond	NOUN
cet-2962	117	364	:	:	PUNCT
cet-2962	117	365	quantum	quantum	ADJ
cet-2962	117	366	chemical	chemical	NOUN
cet-2962	117	367	preview	preview	NOUN
cet-2962	117	368	before	before	ADP
cet-2962	117	369	metal	metal	NOUN
cet-2962	117	370	catalysis	catalysis	NOUN
cet-2962	117	371	,	,	PUNCT
cet-2962	117	372	journal	journal	NOUN
cet-2962	117	373	of	of	ADP
cet-2962	117	374	molecular	molecular	ADJ
cet-2962	117	375	structure	structure	NOUN
cet-2962	117	376	:	:	PUNCT
cet-2962	117	377	theochem	theochem	NOUN
cet-2962	117	378	,	,	PUNCT
cet-2962	117	379	870(1	870(1	NUM
cet-2962	117	380	-	-	SYM
cet-2962	117	381	3	3	NUM
cet-2962	117	382	)	)	PUNCT
cet-2962	117	383	,	,	PUNCT
cet-2962	117	384	61	61	NUM
cet-2962	117	385	-	-	SYM
cet-2962	117	386	64	64	NUM
cet-2962	117	387	,	,	PUNCT
cet-2962	117	388	doi	doi	NOUN
cet-2962	117	389	:	:	PUNCT
cet-2962	117	390	10.1016	10.1016	NUM
cet-2962	117	391	/	/	SYM
cet-2962	117	392	j.theochem.2008.09.003	j.theochem.2008.09.003	PROPN
cet-2962	117	393	luza	luza	PROPN
cet-2962	117	394	l.	l.	PROPN
cet-2962	117	395	,	,	PUNCT
cet-2962	117	396	rambor	rambor	PROPN
cet-2962	117	397	c.p	c.p	PROPN
cet-2962	117	398	.	.	PROPN
cet-2962	117	399	,	,	PUNCT
cet-2962	117	400	gual	gual	PROPN
cet-2962	117	401	a.	a.	PROPN
cet-2962	117	402	,	,	PUNCT
cet-2962	117	403	alves	alves	PROPN
cet-2962	117	404	fernandes	fernandes	PROPN
cet-2962	117	405	j.	j.	PROPN
cet-2962	117	406	,	,	PUNCT
cet-2962	117	407	eberhardt	eberhardt	PROPN
cet-2962	117	408	d.	d.	PROPN
cet-2962	117	409	,	,	PUNCT
cet-2962	117	410	dupont	dupont	PROPN
cet-2962	117	411	j.	j.	PROPN
cet-2962	117	412	,	,	PUNCT
cet-2962	117	413	2017	2017	NUM
cet-2962	117	414	,	,	PUNCT
cet-2962	117	415	revealing	reveal	VERB
cet-2962	117	416	hydrogenation	hydrogenation	NOUN
cet-2962	117	417	reaction	reaction	NOUN
cet-2962	117	418	pathways	pathway	NOUN
cet-2962	117	419	on	on	ADP
cet-2962	117	420	naked	naked	ADJ
cet-2962	117	421	gold	gold	ADJ
cet-2962	117	422	nanoparticles	nanoparticle	NOUN
cet-2962	117	423	,	,	PUNCT
cet-2962	117	424	acs	acs	PROPN
cet-2962	117	425	catalysis	catalysis	NOUN
cet-2962	117	426	,	,	PUNCT
cet-2962	117	427	7(4	7(4	NUM
cet-2962	117	428	)	)	PUNCT
cet-2962	117	429	,	,	PUNCT
cet-2962	117	430	2791	2791	NUM
cet-2962	117	431	-	-	SYM
cet-2962	117	432	2799	2799	NUM
cet-2962	117	433	,	,	PUNCT
cet-2962	117	434	doi	doi	NOUN
cet-2962	117	435	:	:	PUNCT
cet-2962	117	436	10.1021	10.1021	NUM
cet-2962	117	437	/	/	SYM
cet-2962	117	438	acscatal.7b00391	acscatal.7b00391	PROPN
cet-2962	117	439	mäki	mäki	PROPN
cet-2962	117	440	-	-	PUNCT
cet-2962	117	441	arvela	arvela	PROPN
cet-2962	117	442	p.	p.	NOUN
cet-2962	117	443	,	,	PUNCT
cet-2962	117	444	hájek	hájek	NOUN
cet-2962	117	445	j.	j.	PROPN
cet-2962	117	446	,	,	PUNCT
cet-2962	117	447	salmi	salmi	PROPN
cet-2962	117	448	t.	t.	PROPN
cet-2962	117	449	,	,	PUNCT
cet-2962	117	450	murzin	murzin	PROPN
cet-2962	117	451	d.y	d.y	PROPN
cet-2962	117	452	.	.	PROPN
cet-2962	117	453	,	,	PUNCT
cet-2962	117	454	2005	2005	NUM
cet-2962	117	455	,	,	PUNCT
cet-2962	117	456	chemoselective	chemoselective	ADJ
cet-2962	117	457	hydrogenation	hydrogenation	NOUN
cet-2962	117	458	of	of	ADP
cet-2962	117	459	carbonyl	carbonyl	NOUN
cet-2962	117	460	compounds	compound	NOUN
cet-2962	117	461	over	over	ADP
cet-2962	117	462	heterogeneous	heterogeneous	ADJ
cet-2962	117	463	catalysts	catalyst	NOUN
cet-2962	117	464	,	,	PUNCT
cet-2962	117	465	applied	apply	VERB
cet-2962	117	466	catalysis	catalysis	NOUN
cet-2962	117	467	a	a	DET
cet-2962	117	468	:	:	PUNCT
cet-2962	117	469	general	general	ADJ
cet-2962	117	470	,	,	PUNCT
cet-2962	117	471	292	292	NUM
cet-2962	117	472	,	,	PUNCT
cet-2962	117	473	1	1	NUM
cet-2962	117	474	-	-	SYM
cet-2962	117	475	49	49	NUM
cet-2962	117	476	,	,	PUNCT
cet-2962	117	477	doi	doi	NOUN
cet-2962	117	478	:	:	PUNCT
cet-2962	117	479	10.1016	10.1016	NUM
cet-2962	117	480	/	/	SYM
cet-2962	117	481	j.apcata.2005.05.045	j.apcata.2005.05.045	PROPN
cet-2962	117	482	marinelli	marinelli	PROPN
cet-2962	117	483	t.b.l.w	t.b.l.w	PROPN
cet-2962	117	484	.	.	PROPN
cet-2962	117	485	,	,	PUNCT
cet-2962	117	486	nabuurs	nabuurs	PROPN
cet-2962	117	487	s.	s.	PROPN
cet-2962	117	488	,	,	PUNCT
cet-2962	117	489	ponec	ponec	PROPN
cet-2962	117	490	v.	v.	ADV
cet-2962	117	491	,	,	PUNCT
cet-2962	117	492	1995	1995	NUM
cet-2962	117	493	,	,	PUNCT
cet-2962	117	494	activity	activity	NOUN
cet-2962	117	495	and	and	CCONJ
cet-2962	117	496	selectivity	selectivity	NOUN
cet-2962	117	497	in	in	ADP
cet-2962	117	498	the	the	DET
cet-2962	117	499	reactions	reaction	NOUN
cet-2962	117	500	of	of	ADP
cet-2962	117	501	substituted	substitute	VERB
cet-2962	117	502	α	α	PROPN
cet-2962	117	503	,	,	PUNCT
cet-2962	117	504	βunsaturated	βunsaturate	VERB
cet-2962	117	505	aldehydes	aldehyde	NOUN
cet-2962	117	506	,	,	PUNCT
cet-2962	117	507	journal	journal	NOUN
cet-2962	117	508	of	of	ADP
cet-2962	117	509	catalysis	catalysis	NOUN
cet-2962	117	510	,	,	PUNCT
cet-2962	117	511	151(2	151(2	NUM
cet-2962	117	512	)	)	PUNCT
cet-2962	117	513	,	,	PUNCT
cet-2962	117	514	431	431	NUM
cet-2962	117	515	-	-	SYM
cet-2962	117	516	438	438	NUM
cet-2962	117	517	,	,	PUNCT
cet-2962	117	518	doi	doi	NOUN
cet-2962	117	519	:	:	PUNCT
cet-2962	117	520	10.1006	10.1006	NUM
cet-2962	117	521	/	/	SYM
cet-2962	117	522	jcat.1995.1045	jcat.1995.1045	PROPN
cet-2962	117	523	mohr	mohr	PROPN
cet-2962	117	524	c.	c.	PROPN
cet-2962	117	525	,	,	PUNCT
cet-2962	117	526	hofmeister	hofmeister	PROPN
cet-2962	117	527	h.	h.	PROPN
cet-2962	117	528	,	,	PUNCT
cet-2962	117	529	radnik	radnik	PROPN
cet-2962	117	530	j.	j.	PROPN
cet-2962	117	531	,	,	PUNCT
cet-2962	117	532	claus	claus	PROPN
cet-2962	117	533	p.	p.	PROPN
cet-2962	117	534	,	,	PUNCT
cet-2962	117	535	2003	2003	NUM
cet-2962	117	536	,	,	PUNCT
cet-2962	117	537	identification	identification	NOUN
cet-2962	117	538	of	of	ADP
cet-2962	117	539	active	active	ADJ
cet-2962	117	540	sites	site	NOUN
cet-2962	117	541	in	in	ADP
cet-2962	117	542	gold	gold	NOUN
cet-2962	117	543	-	-	PUNCT
cet-2962	117	544	catalyzed	catalyze	VERB
cet-2962	117	545	hydrogenation	hydrogenation	NOUN
cet-2962	117	546	of	of	ADP
cet-2962	117	547	acrolein	acrolein	PROPN
cet-2962	117	548	,	,	PUNCT
cet-2962	117	549	journal	journal	NOUN
cet-2962	117	550	of	of	ADP
cet-2962	117	551	the	the	DET
cet-2962	117	552	american	american	PROPN
cet-2962	117	553	chemical	chemical	PROPN
cet-2962	117	554	society	society	NOUN
cet-2962	117	555	,	,	PUNCT
cet-2962	117	556	125(7	125(7	NUM
cet-2962	117	557	)	)	PUNCT
cet-2962	117	558	,	,	PUNCT
cet-2962	117	559	1905	1905	NUM
cet-2962	117	560	-	-	SYM
cet-2962	117	561	1911	1911	NUM
cet-2962	117	562	,	,	PUNCT
cet-2962	117	563	doi	doi	NOUN
cet-2962	117	564	:	:	PUNCT
cet-2962	117	565	10.1021	10.1021	NUM
cet-2962	117	566	/	/	SYM
cet-2962	117	567	ja027321q	ja027321q	PROPN
cet-2962	117	568	ochterski	ochterski	PROPN
cet-2962	117	569	j.w	j.w	PROPN
cet-2962	117	570	.	.	PROPN
cet-2962	117	571	,	,	PUNCT
cet-2962	117	572	petersson	petersson	PROPN
cet-2962	117	573	g.a	g.a	PROPN
cet-2962	117	574	.	.	PROPN
cet-2962	117	575	,	,	PUNCT
cet-2962	117	576	montgomery	montgomery	PROPN
cet-2962	117	577	jr	jr	PROPN
cet-2962	117	578	j.a	j.a	PROPN
cet-2962	117	579	.	.	PROPN
cet-2962	117	580	,	,	PUNCT
cet-2962	117	581	1996	1996	NUM
cet-2962	117	582	,	,	PUNCT
cet-2962	117	583	a	a	DET
cet-2962	117	584	complete	complete	ADJ
cet-2962	117	585	basis	basis	NOUN
cet-2962	117	586	set	set	NOUN
cet-2962	117	587	model	model	NOUN
cet-2962	117	588	chemistry	chemistry	NOUN
cet-2962	117	589	.	.	PUNCT
cet-2962	118	1	v.	v.	ADP
cet-2962	118	2	extensions	extension	NOUN
cet-2962	118	3	to	to	ADP
cet-2962	118	4	six	six	NUM
cet-2962	118	5	or	or	CCONJ
cet-2962	118	6	more	more	ADV
cet-2962	118	7	heavy	heavy	ADJ
cet-2962	118	8	atoms	atom	NOUN
cet-2962	118	9	,	,	PUNCT
cet-2962	118	10	the	the	DET
cet-2962	118	11	journal	journal	NOUN
cet-2962	118	12	of	of	ADP
cet-2962	118	13	chemical	chemical	PROPN
cet-2962	118	14	physics	physics	PROPN
cet-2962	118	15	,	,	PUNCT
cet-2962	118	16	104(7	104(7	NUM
cet-2962	118	17	)	)	PUNCT
cet-2962	118	18	,	,	PUNCT
cet-2962	118	19	2598	2598	NUM
cet-2962	118	20	-	-	SYM
cet-2962	118	21	2619	2619	NUM
cet-2962	118	22	,	,	PUNCT
cet-2962	118	23	doi	doi	NOUN
cet-2962	118	24	:	:	PUNCT
cet-2962	118	25	10.1063/1.470985	10.1063/1.470985	NUM
cet-2962	118	26	petersson	petersson	PROPN
cet-2962	118	27	g.a	g.a	PROPN
cet-2962	118	28	.	.	PROPN
cet-2962	118	29	,	,	PUNCT
cet-2962	118	30	malick	malick	PROPN
cet-2962	118	31	d.k	d.k	PROPN
cet-2962	118	32	.	.	PROPN
cet-2962	118	33	,	,	PUNCT
cet-2962	118	34	wilson	wilson	PROPN
cet-2962	118	35	w.g	w.g	PROPN
cet-2962	118	36	.	.	PROPN
cet-2962	118	37	,	,	PUNCT
cet-2962	118	38	ochterski	ochterski	PROPN
cet-2962	118	39	j.w	j.w	PROPN
cet-2962	118	40	.	.	PROPN
cet-2962	118	41	,	,	PUNCT
cet-2962	118	42	montgomery	montgomery	PROPN
cet-2962	118	43	jr	jr	PROPN
cet-2962	118	44	j.a	j.a	PROPN
cet-2962	118	45	.	.	PROPN
cet-2962	118	46	,	,	PUNCT
cet-2962	118	47	frisch	frisch	PROPN
cet-2962	118	48	m.j	m.j	PROPN
cet-2962	118	49	.	.	PROPN
cet-2962	118	50	,	,	PUNCT
cet-2962	118	51	1998	1998	NUM
cet-2962	118	52	,	,	PUNCT
cet-2962	118	53	calibration	calibration	NOUN
cet-2962	118	54	and	and	CCONJ
cet-2962	118	55	comparison	comparison	NOUN
cet-2962	118	56	of	of	ADP
cet-2962	118	57	the	the	DET
cet-2962	118	58	gaussian-2	gaussian-2	NOUN
cet-2962	118	59	,	,	PUNCT
cet-2962	118	60	complete	complete	ADJ
cet-2962	118	61	basis	basis	NOUN
cet-2962	118	62	set	set	NOUN
cet-2962	118	63	,	,	PUNCT
cet-2962	118	64	and	and	CCONJ
cet-2962	118	65	density	density	NOUN
cet-2962	118	66	functional	functional	ADJ
cet-2962	118	67	methods	method	NOUN
cet-2962	118	68	for	for	ADP
cet-2962	118	69	computational	computational	ADJ
cet-2962	118	70	thermochemistry	thermochemistry	NOUN
cet-2962	118	71	,	,	PUNCT
cet-2962	118	72	the	the	DET
cet-2962	118	73	journal	journal	NOUN
cet-2962	118	74	of	of	ADP
cet-2962	118	75	chemical	chemical	PROPN
cet-2962	118	76	physics	physics	PROPN
cet-2962	118	77	,	,	PUNCT
cet-2962	118	78	109(24	109(24	NUM
cet-2962	118	79	)	)	PUNCT
cet-2962	118	80	,	,	PUNCT
cet-2962	118	81	10570	10570	NUM
cet-2962	118	82	-	-	SYM
cet-2962	118	83	10579	10579	NUM
cet-2962	118	84	,	,	PUNCT
cet-2962	118	85	doi	doi	NOUN
cet-2962	118	86	:	:	PUNCT
cet-2962	118	87	10.1063/1.477794	10.1063/1.477794	NUM
cet-2962	118	88	reyes	reyes	PROPN
cet-2962	118	89	p.	p.	PROPN
cet-2962	118	90	,	,	PUNCT
cet-2962	118	91	aguirre	aguirre	PROPN
cet-2962	118	92	m.c	m.c	PROPN
cet-2962	118	93	.	.	PROPN
cet-2962	118	94	,	,	PUNCT
cet-2962	118	95	melián	melián	PROPN
cet-2962	118	96	-	-	PUNCT
cet-2962	118	97	cabrera	cabrera	PROPN
cet-2962	118	98	i.	i.	PROPN
cet-2962	118	99	,	,	PUNCT
cet-2962	118	100	granados	granados	PROPN
cet-2962	118	101	m.l	m.l	PROPN
cet-2962	118	102	.	.	PROPN
cet-2962	118	103	,	,	PUNCT
cet-2962	118	104	fierro	fierro	PROPN
cet-2962	118	105	j.l.g	j.l.g	PROPN
cet-2962	118	106	.	.	PROPN
cet-2962	118	107	,	,	PUNCT
cet-2962	118	108	2002	2002	NUM
cet-2962	118	109	,	,	PUNCT
cet-2962	118	110	interfacial	interfacial	ADJ
cet-2962	118	111	properties	property	NOUN
cet-2962	118	112	of	of	ADP
cet-2962	118	113	an	an	DET
cet-2962	118	114	ir	ir	PROPN
cet-2962	118	115	/	/	SYM
cet-2962	118	116	tio2	tio2	NOUN
cet-2962	118	117	system	system	NOUN
cet-2962	118	118	and	and	CCONJ
cet-2962	118	119	their	their	PRON
cet-2962	118	120	relevance	relevance	NOUN
cet-2962	118	121	in	in	ADP
cet-2962	118	122	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	118	123	hydrogenation	hydrogenation	NOUN
cet-2962	118	124	,	,	PUNCT
cet-2962	118	125	journal	journal	NOUN
cet-2962	118	126	of	of	ADP
cet-2962	118	127	catalysis	catalysis	NOUN
cet-2962	118	128	,	,	PUNCT
cet-2962	118	129	208(1	208(1	NUM
cet-2962	118	130	)	)	PUNCT
cet-2962	118	131	,	,	PUNCT
cet-2962	118	132	229237	229237	NUM
cet-2962	118	133	,	,	PUNCT
cet-2962	118	134	doi	doi	NOUN
cet-2962	118	135	:	:	PUNCT
cet-2962	118	136	10.1006	10.1006	NUM
cet-2962	118	137	/	/	SYM
cet-2962	118	138	jcat.2002.3566	jcat.2002.3566	PROPN
cet-2962	118	139	reyes	reyes	PROPN
cet-2962	118	140	p.	p.	PROPN
cet-2962	118	141	,	,	PUNCT
cet-2962	119	1	aguirre	aguirre	PROPN
cet-2962	119	2	m.d.c	m.d.c	PROPN
cet-2962	119	3	.	.	PROPN
cet-2962	119	4	,	,	PUNCT
cet-2962	119	5	pecchi	pecchi	PROPN
cet-2962	119	6	g.	g.	PROPN
cet-2962	119	7	,	,	PUNCT
cet-2962	119	8	fierro	fierro	PROPN
cet-2962	119	9	j.l.g	j.l.g	PROPN
cet-2962	119	10	.	.	PROPN
cet-2962	119	11	,	,	PUNCT
cet-2962	119	12	2000	2000	NUM
cet-2962	119	13	,	,	PUNCT
cet-2962	119	14	crotonaldehyde	crotonaldehyde	NOUN
cet-2962	119	15	hydrogenation	hydrogenation	NOUN
cet-2962	119	16	on	on	ADP
cet-2962	119	17	ir	ir	PROPN
cet-2962	119	18	supported	support	VERB
cet-2962	119	19	catalysts	catalyst	NOUN
cet-2962	119	20	,	,	PUNCT
cet-2962	119	21	journal	journal	NOUN
cet-2962	119	22	of	of	ADP
cet-2962	119	23	molecular	molecular	ADJ
cet-2962	119	24	catalysis	catalysis	NOUN
cet-2962	119	25	a	a	DET
cet-2962	119	26	:	:	PUNCT
cet-2962	119	27	chemical	chemical	NOUN
cet-2962	119	28	,	,	PUNCT
cet-2962	119	29	164(1	164(1	NUM
cet-2962	119	30	-	-	SYM
cet-2962	119	31	2	2	NUM
cet-2962	119	32	)	)	PUNCT
cet-2962	119	33	,	,	PUNCT
cet-2962	119	34	245	245	NUM
cet-2962	119	35	-	-	SYM
cet-2962	119	36	251	251	NUM
cet-2962	119	37	,	,	PUNCT
cet-2962	119	38	doi	doi	NOUN
cet-2962	119	39	:	:	PUNCT
cet-2962	119	40	10.1016	10.1016	NUM
cet-2962	119	41	/	/	SYM
cet-2962	119	42	s13811169(00)00329	s13811169(00)00329	VERB
cet-2962	119	43	-	-	SYM
cet-2962	119	44	0	0	NUM
cet-2962	119	45	324	324	NUM