id	sid	tid	token	lemma	pos
eurjchem-638	1	1	untitled	untitle	VERB
eurjchem-638	1	2	european	european	PROPN
eurjchem-638	1	3	journal	journal	PROPN
eurjchem-638	1	4	of	of	ADP
eurjchem-638	1	5	chemistry	chemistry	NOUN
eurjchem-638	1	6	3	3	NUM
eurjchem-638	1	7	(	(	PUNCT
eurjchem-638	1	8	3	3	NUM
eurjchem-638	1	9	)	)	PUNCT
eurjchem-638	1	10	(	(	PUNCT
eurjchem-638	1	11	2012	2012	NUM
eurjchem-638	1	12	)	)	PUNCT
eurjchem-638	2	1	348‐355	348‐355	PROPN
eurjchem-638	2	2	european	european	ADJ
eurjchem-638	2	3	journal	journal	PROPN
eurjchem-638	2	4	of	of	ADP
eurjchem-638	2	5	chemistry	chemistry	NOUN
eurjchem-638	2	6	issn	issn	PROPN
eurjchem-638	2	7	2153‐2249	2153‐2249	PROPN
eurjchem-638	2	8	(	(	PUNCT
eurjchem-638	2	9	print	print	NOUN
eurjchem-638	2	10	)	)	PUNCT
eurjchem-638	2	11	/	/	SYM
eurjchem-638	2	12	issn	issn	PROPN
eurjchem-638	2	13	2153‐2257	2153‐2257	NUM
eurjchem-638	2	14	(	(	PUNCT
eurjchem-638	2	15	online	online	ADJ
eurjchem-638	2	16	)	)	PUNCT
eurjchem-638	2	17			NOUN
eurjchem-638	2	18	2012	2012	NUM
eurjchem-638	2	19	eurjchem	eurjchem	PROPN
eurjchem-638	2	20	doi:10.5155	doi:10.5155	NOUN
eurjchem-638	2	21	/	/	SYM
eurjchem-638	2	22	eurjchem.3.3.348‐355.638	eurjchem.3.3.348‐355.638	NOUN
eurjchem-638	2	23	european	european	ADJ
eurjchem-638	2	24	journal	journal	PROPN
eurjchem-638	2	25	of	of	ADP
eurjchem-638	2	26	chemistry	chemistry	PROPN
eurjchem-638	2	27	journal	journal	PROPN
eurjchem-638	2	28	homepage	homepage	NOUN
eurjchem-638	2	29	:	:	PUNCT
eurjchem-638	2	30	www.eurjchem.com	www.eurjchem.com	X
eurjchem-638	2	31	theoretical	theoretical	ADJ
eurjchem-638	2	32	density	density	NOUN
eurjchem-638	2	33	functional	functional	ADJ
eurjchem-638	2	34	study	study	NOUN
eurjchem-638	2	35	of	of	ADP
eurjchem-638	2	36	gas‐phase	gas‐phase	PROPN
eurjchem-638	2	37	tautomerization	tautomerization	NOUN
eurjchem-638	2	38	and	and	CCONJ
eurjchem-638	2	39	acidity	acidity	NOUN
eurjchem-638	2	40	of	of	ADP
eurjchem-638	2	41	5‐methylhydantoin	5‐methylhydantoin	NUM
eurjchem-638	2	42	and	and	CCONJ
eurjchem-638	2	43	its	its	PRON
eurjchem-638	2	44	thio	thio	NOUN
eurjchem-638	2	45	derivatives	derivative	NOUN
eurjchem-638	2	46	zaki	zaki	PROPN
eurjchem-638	2	47	sulieman	sulieman	PROPN
eurjchem-638	2	48	safi	safi	PROPN
eurjchem-638	2	49	department	department	PROPN
eurjchem-638	2	50	of	of	ADP
eurjchem-638	2	51	chemistry	chemistry	NOUN
eurjchem-638	2	52	,	,	PUNCT
eurjchem-638	2	53	faculty	faculty	NOUN
eurjchem-638	2	54	of	of	ADP
eurjchem-638	2	55	science	science	NOUN
eurjchem-638	2	56	,	,	PUNCT
eurjchem-638	2	57	al	al	PROPN
eurjchem-638	2	58	azhar	azhar	PROPN
eurjchem-638	2	59	university‐gaza	university‐gaza	PROPN
eurjchem-638	2	60	,	,	PUNCT
eurjchem-638	2	61	1277	1277	NUM
eurjchem-638	2	62	,	,	PUNCT
eurjchem-638	2	63	gaza	gaza	PROPN
eurjchem-638	2	64	,	,	PUNCT
eurjchem-638	2	65	palestine	palestine	PROPN
eurjchem-638	2	66	*	*	PUNCT
eurjchem-638	2	67	corresponding	correspond	VERB
eurjchem-638	2	68	author	author	NOUN
eurjchem-638	2	69	at	at	ADP
eurjchem-638	2	70	:	:	PUNCT
eurjchem-638	2	71	department	department	NOUN
eurjchem-638	2	72	of	of	ADP
eurjchem-638	2	73	chemistry	chemistry	NOUN
eurjchem-638	2	74	,	,	PUNCT
eurjchem-638	2	75	faculty	faculty	NOUN
eurjchem-638	2	76	of	of	ADP
eurjchem-638	2	77	science	science	NOUN
eurjchem-638	2	78	,	,	PUNCT
eurjchem-638	2	79	al	al	PROPN
eurjchem-638	2	80	azhar	azhar	PROPN
eurjchem-638	2	81	university‐gaza	university‐gaza	PROPN
eurjchem-638	2	82	,	,	PUNCT
eurjchem-638	2	83	1277	1277	NUM
eurjchem-638	2	84	,	,	PUNCT
eurjchem-638	2	85	gaza	gaza	PROPN
eurjchem-638	2	86	,	,	PUNCT
eurjchem-638	2	87	palestine	palestine	PROPN
eurjchem-638	2	88	.	.	PUNCT
eurjchem-638	3	1	tel	tel	PROPN
eurjchem-638	3	2	.	.	PUNCT
eurjchem-638	3	3	:	:	PUNCT
eurjchem-638	4	1	+970.8.2824010	+970.8.2824010	PROPN
eurjchem-638	4	2	;	;	PUNCT
eurjchem-638	4	3	fax	fax	NOUN
eurjchem-638	4	4	:	:	PUNCT
eurjchem-638	4	5	+970.8.2823180	+970.8.2823180	PROPN
eurjchem-638	4	6	.	.	PUNCT
eurjchem-638	4	7	e‐mail	e‐mail	PUNCT
eurjchem-638	4	8	address	address	NOUN
eurjchem-638	4	9	:	:	PUNCT
eurjchem-638	4	10	z.safi@alazhar‐gaza.edu	z.safi@alazhar‐gaza.edu	PROPN
eurjchem-638	4	11	(	(	PUNCT
eurjchem-638	4	12	z.s	z.s	PROPN
eurjchem-638	4	13	.	.	PROPN
eurjchem-638	4	14	safi	safi	PROPN
eurjchem-638	4	15	)	)	PUNCT
eurjchem-638	4	16	.	.	PUNCT
eurjchem-638	5	1	article	article	NOUN
eurjchem-638	5	2	information	information	PROPN
eurjchem-638	5	3	abstract	abstract	ADV
eurjchem-638	5	4	received	receive	VERB
eurjchem-638	5	5	:	:	PUNCT
eurjchem-638	5	6	22	22	NUM
eurjchem-638	5	7	may	may	PROPN
eurjchem-638	5	8	2012	2012	NUM
eurjchem-638	5	9	received	receive	VERB
eurjchem-638	5	10	in	in	ADP
eurjchem-638	5	11	revised	revise	VERB
eurjchem-638	5	12	form	form	NOUN
eurjchem-638	5	13	:	:	PUNCT
eurjchem-638	5	14	19	19	NUM
eurjchem-638	5	15	july	july	PROPN
eurjchem-638	5	16	2012	2012	NUM
eurjchem-638	5	17	accepted	accept	VERB
eurjchem-638	5	18	:	:	PUNCT
eurjchem-638	5	19	21	21	NUM
eurjchem-638	5	20	july	july	PROPN
eurjchem-638	5	21	2012	2012	NUM
eurjchem-638	5	22	online	online	NOUN
eurjchem-638	5	23	:	:	PUNCT
eurjchem-638	5	24	30	30	NUM
eurjchem-638	5	25	september	september	PROPN
eurjchem-638	5	26	2012	2012	NUM
eurjchem-638	5	27	keywords	keyword	VERB
eurjchem-638	5	28	tautomerization	tautomerization	NOUN
eurjchem-638	5	29	and	and	CCONJ
eurjchem-638	5	30	acidities	acidity	NOUN
eurjchem-638	5	31	of	of	ADP
eurjchem-638	5	32	various	various	ADJ
eurjchem-638	5	33	5‐methylhydantoins	5‐methylhydantoin	NOUN
eurjchem-638	5	34	and	and	CCONJ
eurjchem-638	5	35	their	their	PRON
eurjchem-638	5	36	thio	thio	NOUN
eurjchem-638	5	37	derivatives	derivative	NOUN
eurjchem-638	5	38	were	be	AUX
eurjchem-638	5	39	predicted	predict	VERB
eurjchem-638	5	40	using	use	VERB
eurjchem-638	5	41	density	density	NOUN
eurjchem-638	5	42	functional	functional	ADJ
eurjchem-638	5	43	theory	theory	NOUN
eurjchem-638	5	44	(	(	PUNCT
eurjchem-638	5	45	dft	dft	PROPN
eurjchem-638	5	46	)	)	PUNCT
eurjchem-638	5	47	.	.	PUNCT
eurjchem-638	6	1	the	the	DET
eurjchem-638	6	2	functional	functional	ADJ
eurjchem-638	6	3	used	use	VERB
eurjchem-638	6	4	was	be	AUX
eurjchem-638	6	5	b3lyp	b3lyp	NUM
eurjchem-638	6	6	and	and	CCONJ
eurjchem-638	6	7	the	the	DET
eurjchem-638	6	8	basis	basis	NOUN
eurjchem-638	6	9	set	set	VERB
eurjchem-638	6	10	for	for	ADP
eurjchem-638	6	11	all	all	DET
eurjchem-638	6	12	atoms	atom	NOUN
eurjchem-638	6	13	was	be	AUX
eurjchem-638	6	14	6‐311+(d	6‐311+(d	NUM
eurjchem-638	6	15	,	,	PUNCT
eurjchem-638	6	16	p	p	NOUN
eurjchem-638	6	17	)	)	PUNCT
eurjchem-638	6	18	.	.	PUNCT
eurjchem-638	7	1	single	single	ADJ
eurjchem-638	7	2	point	point	NOUN
eurjchem-638	7	3	energy	energy	NOUN
eurjchem-638	7	4	computations	computation	NOUN
eurjchem-638	7	5	were	be	AUX
eurjchem-638	7	6	performed	perform	VERB
eurjchem-638	7	7	at	at	ADP
eurjchem-638	7	8	the	the	DET
eurjchem-638	7	9	6‐311+g(2df,2p	6‐311+g(2df,2p	NUM
eurjchem-638	7	10	)	)	PUNCT
eurjchem-638	7	11	basis	basis	NOUN
eurjchem-638	7	12	set	set	NOUN
eurjchem-638	7	13	.	.	PUNCT
eurjchem-638	8	1	the	the	DET
eurjchem-638	8	2	relative	relative	ADJ
eurjchem-638	8	3	stabilities	stability	NOUN
eurjchem-638	8	4	of	of	ADP
eurjchem-638	8	5	the	the	DET
eurjchem-638	8	6	different	different	ADJ
eurjchem-638	8	7	tautomers	tautomer	NOUN
eurjchem-638	8	8	of	of	ADP
eurjchem-638	8	9	the	the	DET
eurjchem-638	8	10	2,4‐	2,4‐	NUM
eurjchem-638	8	11	dioxo	dioxo	NOUN
eurjchem-638	8	12	,	,	PUNCT
eurjchem-638	8	13	2‐thio‐4‐oxo	2‐thio‐4‐oxo	NUM
eurjchem-638	8	14	,	,	PUNCT
eurjchem-638	8	15	4‐thio‐2‐oxo	4‐thio‐2‐oxo	PROPN
eurjchem-638	8	16	and	and	CCONJ
eurjchem-638	8	17	2,4‐dithio	2,4‐dithio	NUM
eurjchem-638	8	18	derivatives	derivative	NOUN
eurjchem-638	8	19	of	of	ADP
eurjchem-638	8	20	the	the	DET
eurjchem-638	8	21	deprotonated	deprotonated	ADJ
eurjchem-638	8	22	5‐	5‐	NUM
eurjchem-638	8	23	methylhydantoin	methylhydantoin	NOUN
eurjchem-638	8	24	have	have	AUX
eurjchem-638	8	25	been	be	AUX
eurjchem-638	8	26	studied	study	VERB
eurjchem-638	8	27	.	.	PUNCT
eurjchem-638	9	1	in	in	ADP
eurjchem-638	9	2	all	all	DET
eurjchem-638	9	3	cases	case	NOUN
eurjchem-638	9	4	,	,	PUNCT
eurjchem-638	9	5	the	the	DET
eurjchem-638	9	6	most	most	ADV
eurjchem-638	9	7	stable	stable	ADJ
eurjchem-638	9	8	deprotonated	deprotonated	ADJ
eurjchem-638	9	9	conformers	conformer	NOUN
eurjchem-638	9	10	are	be	AUX
eurjchem-638	9	11	the	the	DET
eurjchem-638	9	12	oxo‐thione	oxo‐thione	NOUN
eurjchem-638	9	13	,	,	PUNCT
eurjchem-638	9	14	the	the	DET
eurjchem-638	9	15	dioxo	dioxo	NOUN
eurjchem-638	9	16	or	or	CCONJ
eurjchem-638	9	17	the	the	DET
eurjchem-638	9	18	dithio	dithio	NOUN
eurjchem-638	9	19	.	.	PUNCT
eurjchem-638	10	1	as	as	ADP
eurjchem-638	10	2	for	for	ADP
eurjchem-638	10	3	the	the	DET
eurjchem-638	10	4	neutral	neutral	ADJ
eurjchem-638	10	5	and	and	CCONJ
eurjchem-638	10	6	the	the	DET
eurjchem-638	10	7	protonated	protonate	VERB
eurjchem-638	10	8	5‐	5‐	NUM
eurjchem-638	10	9	methylhydantoin‐thio	methylhydantoin‐thio	NOUN
eurjchem-638	10	10	derivatives	derivative	NOUN
eurjchem-638	10	11	,	,	PUNCT
eurjchem-638	10	12	the	the	DET
eurjchem-638	10	13	tautomerization	tautomerization	NOUN
eurjchem-638	10	14	activation	activation	NOUN
eurjchem-638	10	15	barriers	barrier	NOUN
eurjchem-638	10	16	are	be	AUX
eurjchem-638	10	17	high	high	ADJ
eurjchem-638	10	18	enough	enough	ADV
eurjchem-638	10	19	as	as	SCONJ
eurjchem-638	10	20	to	to	PART
eurjchem-638	10	21	conclude	conclude	VERB
eurjchem-638	10	22	that	that	SCONJ
eurjchem-638	10	23	the	the	DET
eurjchem-638	10	24	oxo‐thione	oxo‐thione	NOUN
eurjchem-638	10	25	structures	structure	NOUN
eurjchem-638	10	26	should	should	AUX
eurjchem-638	10	27	be	be	AUX
eurjchem-638	10	28	found	find	VERB
eurjchem-638	10	29	in	in	ADP
eurjchem-638	10	30	the	the	DET
eurjchem-638	10	31	gas	gas	NOUN
eurjchem-638	10	32	phase	phase	NOUN
eurjchem-638	10	33	.	.	PUNCT
eurjchem-638	11	1	it	it	PRON
eurjchem-638	11	2	was	be	AUX
eurjchem-638	11	3	revealed	reveal	VERB
eurjchem-638	11	4	that	that	SCONJ
eurjchem-638	11	5	the	the	DET
eurjchem-638	11	6	ring‐nitrogen	ring‐nitrogen	NOUN
eurjchem-638	11	7	atom	atom	NOUN
eurjchem-638	11	8	at	at	ADP
eurjchem-638	11	9	position	position	NOUN
eurjchem-638	11	10	3	3	NUM
eurjchem-638	11	11	(	(	PUNCT
eurjchem-638	11	12	n3	n3	NOUN
eurjchem-638	11	13	)	)	PUNCT
eurjchem-638	11	14	is	be	AUX
eurjchem-638	11	15	more	more	ADV
eurjchem-638	11	16	acidic	acidic	ADJ
eurjchem-638	11	17	than	than	SCONJ
eurjchem-638	11	18	that	that	PRON
eurjchem-638	11	19	at	at	ADP
eurjchem-638	11	20	position	position	NOUN
eurjchem-638	11	21	1	1	NUM
eurjchem-638	11	22	(	(	PUNCT
eurjchem-638	11	23	n1	n1	NOUN
eurjchem-638	11	24	)	)	PUNCT
eurjchem-638	11	25	,	,	PUNCT
eurjchem-638	11	26	hence	hence	ADV
eurjchem-638	11	27	5‐methylhydantoin	5‐methylhydantoin	VERB
eurjchem-638	11	28	thio	thio	NOUN
eurjchem-638	11	29	derivatives	derivative	NOUN
eurjchem-638	11	30	in	in	ADP
eurjchem-638	11	31	the	the	DET
eurjchem-638	11	32	gas	gas	NOUN
eurjchem-638	11	33	phase	phase	NOUN
eurjchem-638	11	34	are	be	AUX
eurjchem-638	11	35	an	an	DET
eurjchem-638	11	36	n3‐acid	n3‐acid	NOUN
eurjchem-638	11	37	.	.	PUNCT
eurjchem-638	12	1	it	it	PRON
eurjchem-638	12	2	has	have	AUX
eurjchem-638	12	3	been	be	AUX
eurjchem-638	12	4	found	find	VERB
eurjchem-638	12	5	that	that	SCONJ
eurjchem-638	12	6	the	the	DET
eurjchem-638	12	7	2,4‐dithio	2,4‐dithio	NUM
eurjchem-638	12	8	species	species	NOUN
eurjchem-638	12	9	is	be	AUX
eurjchem-638	12	10	the	the	DET
eurjchem-638	12	11	most	most	ADV
eurjchem-638	12	12	acidic	acidic	ADJ
eurjchem-638	12	13	compound	compound	NOUN
eurjchem-638	12	14	among	among	ADP
eurjchem-638	12	15	all	all	DET
eurjchem-638	12	16	the	the	DET
eurjchem-638	12	17	investigated	investigate	VERB
eurjchem-638	12	18	compounds	compound	NOUN
eurjchem-638	12	19	.	.	PUNCT
eurjchem-638	13	1	the	the	DET
eurjchem-638	13	2	acidity	acidity	NOUN
eurjchem-638	13	3	values	value	NOUN
eurjchem-638	13	4	were	be	AUX
eurjchem-638	13	5	found	find	VERB
eurjchem-638	13	6	to	to	PART
eurjchem-638	13	7	be	be	AUX
eurjchem-638	13	8	343	343	NUM
eurjchem-638	13	9	(	(	PUNCT
eurjchem-638	13	10	2o4o	2o4o	NOUN
eurjchem-638	13	11	)	)	PUNCT
eurjchem-638	13	12	,	,	PUNCT
eurjchem-638	13	13	337	337	NUM
eurjchem-638	13	14	(	(	PUNCT
eurjchem-638	13	15	2s4o	2s4o	NOUN
eurjchem-638	13	16	)	)	PUNCT
eurjchem-638	13	17	,	,	PUNCT
eurjchem-638	13	18	336	336	NUM
eurjchem-638	13	19	(	(	PUNCT
eurjchem-638	13	20	2o4s	2o4s	NUM
eurjchem-638	13	21	)	)	PUNCT
eurjchem-638	13	22	and	and	CCONJ
eurjchem-638	13	23	332	332	NUM
eurjchem-638	13	24	kcal	kcal	NOUN
eurjchem-638	13	25	/	/	SYM
eurjchem-638	13	26	mol	mol	PROPN
eurjchem-638	13	27	(	(	PUNCT
eurjchem-638	13	28	2s4s	2s4s	NOUN
eurjchem-638	13	29	)	)	PUNCT
eurjchem-638	13	30	.	.	PUNCT
eurjchem-638	14	1	dft	dft	PROPN
eurjchem-638	14	2	b3lyp	b3lyp	PROPN
eurjchem-638	14	3	acidity	acidity	NOUN
eurjchem-638	14	4	deprotonation	deprotonation	NOUN
eurjchem-638	14	5	tautomerization	tautomerization	NOUN
eurjchem-638	14	6	5‐methylhydantoin	5‐methylhydantoin	NUM
eurjchem-638	14	7	1	1	NUM
eurjchem-638	14	8	.	.	PUNCT
eurjchem-638	14	9	introduction	introduction	NOUN
eurjchem-638	14	10	acidity	acidity	NOUN
eurjchem-638	14	11	and	and	CCONJ
eurjchem-638	14	12	basicity	basicity	NOUN
eurjchem-638	14	13	of	of	ADP
eurjchem-638	14	14	polyfunctional	polyfunctional	ADJ
eurjchem-638	14	15	heterocyclic	heterocyclic	ADJ
eurjchem-638	14	16	organic	organic	ADJ
eurjchem-638	14	17	compounds	compound	NOUN
eurjchem-638	14	18	are	be	AUX
eurjchem-638	14	19	fundamental	fundamental	ADJ
eurjchem-638	14	20	aspects	aspect	NOUN
eurjchem-638	14	21	in	in	ADP
eurjchem-638	14	22	chemistry	chemistry	NOUN
eurjchem-638	14	23	and	and	CCONJ
eurjchem-638	14	24	central	central	ADJ
eurjchem-638	14	25	to	to	ADP
eurjchem-638	14	26	the	the	DET
eurjchem-638	14	27	understanding	understanding	NOUN
eurjchem-638	14	28	of	of	ADP
eurjchem-638	14	29	chemical	chemical	ADJ
eurjchem-638	14	30	reactivity	reactivity	NOUN
eurjchem-638	14	31	[	[	X
eurjchem-638	14	32	1‐3	1‐3	NOUN
eurjchem-638	14	33	]	]	X
eurjchem-638	14	34	.	.	PUNCT
eurjchem-638	15	1	studies	study	NOUN
eurjchem-638	15	2	of	of	ADP
eurjchem-638	15	3	acidities	acidity	NOUN
eurjchem-638	15	4	and	and	CCONJ
eurjchem-638	15	5	basicities	basicitie	NOUN
eurjchem-638	15	6	have	have	AUX
eurjchem-638	15	7	received	receive	VERB
eurjchem-638	15	8	great	great	ADJ
eurjchem-638	15	9	attention	attention	NOUN
eurjchem-638	15	10	from	from	ADP
eurjchem-638	15	11	both	both	CCONJ
eurjchem-638	15	12	experimental	experimental	ADJ
eurjchem-638	15	13	[	[	X
eurjchem-638	15	14	4	4	NUM
eurjchem-638	15	15	]	]	PUNCT
eurjchem-638	15	16	and	and	CCONJ
eurjchem-638	15	17	theoretical	theoretical	ADJ
eurjchem-638	15	18	investigations	investigation	NOUN
eurjchem-638	15	19	[	[	X
eurjchem-638	15	20	5‐10	5‐10	NUM
eurjchem-638	15	21	]	]	X
eurjchem-638	15	22	.	.	PUNCT
eurjchem-638	16	1	most	most	ADJ
eurjchem-638	16	2	of	of	ADP
eurjchem-638	16	3	these	these	DET
eurjchem-638	16	4	studies	study	NOUN
eurjchem-638	16	5	have	have	AUX
eurjchem-638	16	6	been	be	AUX
eurjchem-638	16	7	carried	carry	VERB
eurjchem-638	16	8	out	out	ADP
eurjchem-638	16	9	to	to	PART
eurjchem-638	16	10	predict	predict	VERB
eurjchem-638	16	11	the	the	DET
eurjchem-638	16	12	correct	correct	ADJ
eurjchem-638	16	13	protonation	protonation	NOUN
eurjchem-638	16	14	and	and	CCONJ
eurjchem-638	16	15	deprotonation	deprotonation	NOUN
eurjchem-638	16	16	sites	site	NOUN
eurjchem-638	16	17	and	and	CCONJ
eurjchem-638	16	18	the	the	DET
eurjchem-638	16	19	possible	possible	ADJ
eurjchem-638	16	20	role	role	NOUN
eurjchem-638	16	21	played	play	VERB
eurjchem-638	16	22	by	by	ADP
eurjchem-638	16	23	the	the	DET
eurjchem-638	16	24	protonation	protonation	NOUN
eurjchem-638	16	25	and	and	CCONJ
eurjchem-638	16	26	deprotonation	deprotonation	NOUN
eurjchem-638	16	27	processes	process	NOUN
eurjchem-638	16	28	in	in	ADP
eurjchem-638	16	29	decreasing	decrease	VERB
eurjchem-638	16	30	the	the	DET
eurjchem-638	16	31	activation	activation	NOUN
eurjchem-638	16	32	barrier	barrier	NOUN
eurjchem-638	16	33	for	for	ADP
eurjchem-638	16	34	the	the	DET
eurjchem-638	16	35	1,3‐hydrogen	1,3‐hydrogen	NUM
eurjchem-638	16	36	transfer	transfer	NOUN
eurjchem-638	16	37	process	process	NOUN
eurjchem-638	16	38	.	.	PUNCT
eurjchem-638	17	1	of	of	ADP
eurjchem-638	17	2	particular	particular	ADJ
eurjchem-638	17	3	interest	interest	NOUN
eurjchem-638	17	4	,	,	PUNCT
eurjchem-638	17	5	the	the	DET
eurjchem-638	17	6	structural	structural	ADJ
eurjchem-638	17	7	and	and	CCONJ
eurjchem-638	17	8	reactivity	reactivity	NOUN
eurjchem-638	17	9	changes	change	NOUN
eurjchem-638	17	10	caused	cause	VERB
eurjchem-638	17	11	by	by	ADP
eurjchem-638	17	12	substitution	substitution	NOUN
eurjchem-638	17	13	of	of	ADP
eurjchem-638	17	14	an	an	DET
eurjchem-638	17	15	oxygen	oxygen	NOUN
eurjchem-638	17	16	atom	atom	NOUN
eurjchem-638	17	17	by	by	ADP
eurjchem-638	17	18	the	the	DET
eurjchem-638	17	19	bulkier	bulky	ADJ
eurjchem-638	17	20	and	and	CCONJ
eurjchem-638	17	21	more	more	ADV
eurjchem-638	17	22	polarizable	polarizable	ADJ
eurjchem-638	17	23	sulfur	sulfur	NOUN
eurjchem-638	17	24	atom	atom	NOUN
eurjchem-638	17	25	is	be	AUX
eurjchem-638	17	26	vital	vital	ADJ
eurjchem-638	17	27	to	to	ADP
eurjchem-638	17	28	the	the	DET
eurjchem-638	17	29	understanding	understanding	NOUN
eurjchem-638	17	30	of	of	ADP
eurjchem-638	17	31	reasons	reason	NOUN
eurjchem-638	17	32	of	of	ADP
eurjchem-638	17	33	their	their	PRON
eurjchem-638	17	34	different	different	ADJ
eurjchem-638	17	35	roles	role	NOUN
eurjchem-638	17	36	in	in	ADP
eurjchem-638	17	37	biological	biological	ADJ
eurjchem-638	17	38	activity	activity	NOUN
eurjchem-638	17	39	.	.	PUNCT
eurjchem-638	18	1	hydantoin	hydantoin	PROPN
eurjchem-638	19	1	and	and	CCONJ
eurjchem-638	19	2	its	its	PRON
eurjchem-638	19	3	thio	thio	NOUN
eurjchem-638	19	4	derivatives	derivative	NOUN
eurjchem-638	19	5	are	be	AUX
eurjchem-638	19	6	of	of	ADP
eurjchem-638	19	7	significant	significant	ADJ
eurjchem-638	19	8	medicinal	medicinal	ADJ
eurjchem-638	19	9	and	and	CCONJ
eurjchem-638	19	10	pharmaceutical	pharmaceutical	NOUN
eurjchem-638	19	11	interest	interest	NOUN
eurjchem-638	19	12	,	,	PUNCT
eurjchem-638	19	13	especially	especially	ADV
eurjchem-638	19	14	as	as	ADP
eurjchem-638	19	15	anticonvulsants	anticonvulsant	NOUN
eurjchem-638	19	16	(	(	PUNCT
eurjchem-638	19	17	e.g.	e.g.	ADV
eurjchem-638	19	18	,	,	PUNCT
eurjchem-638	19	19	norantoin	norantoin	ADJ
eurjchem-638	19	20	,	,	PUNCT
eurjchem-638	19	21	mephenytoin	mephenytoin	NOUN
eurjchem-638	19	22	,	,	PUNCT
eurjchem-638	19	23	nirvanol	nirvanol	NOUN
eurjchem-638	19	24	,	,	PUNCT
eurjchem-638	19	25	and	and	CCONJ
eurjchem-638	19	26	methetoin	methetoin	NOUN
eurjchem-638	19	27	)	)	PUNCT
eurjchem-638	20	1	[	[	X
eurjchem-638	20	2	11‐16	11‐16	NUM
eurjchem-638	20	3	]	]	X
eurjchem-638	20	4	.	.	PUNCT
eurjchem-638	21	1	chemically	chemically	ADV
eurjchem-638	21	2	,	,	PUNCT
eurjchem-638	21	3	these	these	DET
eurjchem-638	21	4	compounds	compound	NOUN
eurjchem-638	21	5	are	be	AUX
eurjchem-638	21	6	polyfunctional	polyfunctional	ADJ
eurjchem-638	21	7	heterocyclic	heterocyclic	ADJ
eurjchem-638	21	8	organic	organic	ADJ
eurjchem-638	21	9	compounds	compound	NOUN
eurjchem-638	21	10	with	with	ADP
eurjchem-638	21	11	the	the	DET
eurjchem-638	21	12	structure	structure	NOUN
eurjchem-638	21	13	similar	similar	ADJ
eurjchem-638	21	14	to	to	ADP
eurjchem-638	21	15	imidazole	imidazole	NOUN
eurjchem-638	21	16	with	with	ADP
eurjchem-638	21	17	additional	additional	ADJ
eurjchem-638	21	18	hydrogen	hydrogen	NOUN
eurjchem-638	21	19	atom	atom	NOUN
eurjchem-638	21	20	at	at	ADP
eurjchem-638	21	21	n3	n3	NOUN
eurjchem-638	21	22	and	and	CCONJ
eurjchem-638	21	23	two	two	NUM
eurjchem-638	21	24	oxygen	oxygen	NOUN
eurjchem-638	21	25	/	/	SYM
eurjchem-638	21	26	sulfur	sulfur	NOUN
eurjchem-638	21	27	atoms	atom	NOUN
eurjchem-638	21	28	at	at	ADP
eurjchem-638	21	29	c2	c2	PROPN
eurjchem-638	21	30	and	and	CCONJ
eurjchem-638	21	31	c4	c4	NOUN
eurjchem-638	21	32	positions	position	NOUN
eurjchem-638	21	33	,	,	PUNCT
eurjchem-638	21	34	respectively	respectively	ADV
eurjchem-638	21	35	.	.	PUNCT
eurjchem-638	22	1	recently	recently	ADV
eurjchem-638	22	2	,	,	PUNCT
eurjchem-638	22	3	the	the	DET
eurjchem-638	22	4	gas	gas	NOUN
eurjchem-638	22	5	phase	phase	NOUN
eurjchem-638	22	6	tautomerization	tautomerization	NOUN
eurjchem-638	22	7	and	and	CCONJ
eurjchem-638	22	8	protonation	protonation	NOUN
eurjchem-638	22	9	of	of	ADP
eurjchem-638	22	10	four	four	NUM
eurjchem-638	22	11	combinations	combination	NOUN
eurjchem-638	22	12	of	of	ADP
eurjchem-638	22	13	these	these	DET
eurjchem-638	22	14	species	specie	NOUN
eurjchem-638	22	15	were	be	AUX
eurjchem-638	22	16	reported	report	VERB
eurjchem-638	22	17	[	[	X
eurjchem-638	22	18	17,18	17,18	NUM
eurjchem-638	22	19	]	]	PUNCT
eurjchem-638	22	20	.	.	PUNCT
eurjchem-638	23	1	these	these	DET
eurjchem-638	23	2	studies	study	NOUN
eurjchem-638	23	3	were	be	AUX
eurjchem-638	23	4	performed	perform	VERB
eurjchem-638	23	5	by	by	ADP
eurjchem-638	23	6	using	use	VERB
eurjchem-638	23	7	dft	dft	NOUN
eurjchem-638	23	8	employing	employ	VERB
eurjchem-638	23	9	the	the	DET
eurjchem-638	23	10	b3lyp	b3lyp	PROPN
eurjchem-638	23	11	and	and	CCONJ
eurjchem-638	23	12	bp86	bp86	PROPN
eurjchem-638	23	13	levels	level	NOUN
eurjchem-638	23	14	of	of	ADP
eurjchem-638	23	15	theory	theory	NOUN
eurjchem-638	23	16	with	with	ADP
eurjchem-638	23	17	the	the	DET
eurjchem-638	23	18	6‐	6‐	NUM
eurjchem-638	23	19	311+(2df,2p)//6‐311+(d	311+(2df,2p)//6‐311+(d	NUM
eurjchem-638	23	20	,	,	PUNCT
eurjchem-638	23	21	p	p	NOUN
eurjchem-638	23	22	)	)	PUNCT
eurjchem-638	23	23	basis	basis	NOUN
eurjchem-638	23	24	functions	function	NOUN
eurjchem-638	23	25	.	.	PUNCT
eurjchem-638	24	1	in	in	ADP
eurjchem-638	24	2	continuation	continuation	NOUN
eurjchem-638	24	3	with	with	ADP
eurjchem-638	24	4	our	our	PRON
eurjchem-638	24	5	previous	previous	ADJ
eurjchem-638	24	6	work	work	NOUN
eurjchem-638	24	7	on	on	ADP
eurjchem-638	24	8	tautomeization	tautomeization	NOUN
eurjchem-638	24	9	[	[	X
eurjchem-638	24	10	17	17	NUM
eurjchem-638	24	11	]	]	PUNCT
eurjchem-638	24	12	and	and	CCONJ
eurjchem-638	24	13	protonation	protonation	NOUN
eurjchem-638	24	14	[	[	X
eurjchem-638	24	15	18	18	NUM
eurjchem-638	24	16	]	]	PUNCT
eurjchem-638	24	17	of	of	ADP
eurjchem-638	24	18	5‐methylhydantoin	5‐methylhydantoin	NUM
eurjchem-638	24	19	and	and	CCONJ
eurjchem-638	24	20	its	its	PRON
eurjchem-638	24	21	thio	thio	NOUN
eurjchem-638	24	22	derivatives	derivative	NOUN
eurjchem-638	24	23	,	,	PUNCT
eurjchem-638	24	24	the	the	DET
eurjchem-638	24	25	present	present	ADJ
eurjchem-638	24	26	paper	paper	NOUN
eurjchem-638	24	27	is	be	AUX
eurjchem-638	24	28	reporting	report	VERB
eurjchem-638	24	29	a	a	DET
eurjchem-638	24	30	systematic	systematic	ADJ
eurjchem-638	24	31	theoretical	theoretical	ADJ
eurjchem-638	24	32	study	study	NOUN
eurjchem-638	24	33	with	with	ADP
eurjchem-638	24	34	the	the	DET
eurjchem-638	24	35	following	follow	VERB
eurjchem-638	24	36	two	two	NUM
eurjchem-638	24	37	objectives	objective	NOUN
eurjchem-638	24	38	.	.	PUNCT
eurjchem-638	25	1	the	the	DET
eurjchem-638	25	2	first	first	ADJ
eurjchem-638	25	3	one	one	NUM
eurjchem-638	25	4	is	be	AUX
eurjchem-638	25	5	to	to	PART
eurjchem-638	25	6	study	study	VERB
eurjchem-638	25	7	the	the	DET
eurjchem-638	25	8	gas‐phase	gas‐phase	PROPN
eurjchem-638	25	9	relative	relative	ADJ
eurjchem-638	25	10	stabilities	stability	NOUN
eurjchem-638	25	11	of	of	ADP
eurjchem-638	25	12	tautomers	tautomer	NOUN
eurjchem-638	25	13	and	and	CCONJ
eurjchem-638	25	14	rotaomers	rotaomer	NOUN
eurjchem-638	25	15	,	,	PUNCT
eurjchem-638	25	16	the	the	DET
eurjchem-638	25	17	energy	energy	NOUN
eurjchem-638	25	18	barriers	barrier	NOUN
eurjchem-638	25	19	of	of	ADP
eurjchem-638	25	20	1,3‐h	1,3‐h	NOUN
eurjchem-638	25	21	migration	migration	NOUN
eurjchem-638	25	22	from	from	ADP
eurjchem-638	25	23	the	the	DET
eurjchem-638	25	24	most	most	ADV
eurjchem-638	25	25	sable	sable	ADJ
eurjchem-638	25	26	oxo‐thione	oxo‐thione	NOUN
eurjchem-638	25	27	,	,	PUNCT
eurjchem-638	25	28	dioxo	dioxo	NOUN
eurjchem-638	25	29	and	and	CCONJ
eurjchem-638	25	30	dithio	dithio	ADJ
eurjchem-638	25	31	forms	form	NOUN
eurjchem-638	25	32	to	to	ADP
eurjchem-638	25	33	the	the	DET
eurjchem-638	25	34	most	most	ADV
eurjchem-638	25	35	stable	stable	ADJ
eurjchem-638	25	36	enolic	enolic	ADJ
eurjchem-638	25	37	structures	structure	NOUN
eurjchem-638	25	38	,	,	PUNCT
eurjchem-638	25	39	to	to	PART
eurjchem-638	25	40	investigate	investigate	VERB
eurjchem-638	25	41	the	the	DET
eurjchem-638	25	42	enolioztion	enolioztion	NOUN
eurjchem-638	25	43	mechanism	mechanism	NOUN
eurjchem-638	25	44	when	when	SCONJ
eurjchem-638	25	45	the	the	DET
eurjchem-638	25	46	oxygen	oxygen	NOUN
eurjchem-638	25	47	atom	atom	NOUN
eurjchem-638	25	48	is	be	AUX
eurjchem-638	25	49	substituted	substitute	VERB
eurjchem-638	25	50	by	by	ADP
eurjchem-638	25	51	a	a	DET
eurjchem-638	25	52	bulkier	bulky	ADJ
eurjchem-638	25	53	atom	atom	NOUN
eurjchem-638	25	54	such	such	ADJ
eurjchem-638	25	55	as	as	ADP
eurjchem-638	25	56	sulfur	sulfur	NOUN
eurjchem-638	25	57	and	and	CCONJ
eurjchem-638	25	58	to	to	PART
eurjchem-638	25	59	investigate	investigate	VERB
eurjchem-638	25	60	the	the	DET
eurjchem-638	25	61	possible	possible	ADJ
eurjchem-638	25	62	catalytic	catalytic	ADJ
eurjchem-638	25	63	role	role	NOUN
eurjchem-638	25	64	of	of	ADP
eurjchem-638	25	65	the	the	DET
eurjchem-638	25	66	deprotonation	deprotonation	NOUN
eurjchem-638	25	67	process	process	NOUN
eurjchem-638	25	68	of	of	ADP
eurjchem-638	25	69	the	the	DET
eurjchem-638	25	70	different	different	ADJ
eurjchem-638	25	71	imidic	imidic	ADJ
eurjchem-638	25	72	groups	group	NOUN
eurjchem-638	25	73	on	on	ADP
eurjchem-638	25	74	the	the	DET
eurjchem-638	25	75	tautomerization	tautomerization	NOUN
eurjchem-638	25	76	process	process	NOUN
eurjchem-638	25	77	.	.	PUNCT
eurjchem-638	26	1	the	the	DET
eurjchem-638	26	2	second	second	ADJ
eurjchem-638	26	3	one	one	NOUN
eurjchem-638	26	4	is	be	AUX
eurjchem-638	26	5	to	to	PART
eurjchem-638	26	6	determine	determine	VERB
eurjchem-638	26	7	the	the	DET
eurjchem-638	26	8	gas‐phase	gas‐phase	PROPN
eurjchem-638	26	9	acidity	acidity	NOUN
eurjchem-638	26	10	of	of	ADP
eurjchem-638	26	11	the	the	DET
eurjchem-638	26	12	acidic	acidic	ADJ
eurjchem-638	26	13	centers	center	NOUN
eurjchem-638	26	14	of	of	ADP
eurjchem-638	26	15	the	the	DET
eurjchem-638	26	16	neutral	neutral	ADJ
eurjchem-638	26	17	species	specie	NOUN
eurjchem-638	26	18	and	and	CCONJ
eurjchem-638	26	19	compare	compare	VERB
eurjchem-638	26	20	them	they	PRON
eurjchem-638	26	21	with	with	ADP
eurjchem-638	26	22	that	that	PRON
eurjchem-638	26	23	of	of	ADP
eurjchem-638	26	24	the	the	DET
eurjchem-638	26	25	radical	radical	ADJ
eurjchem-638	26	26	ones	one	NOUN
eurjchem-638	26	27	at	at	ADP
eurjchem-638	26	28	different	different	ADJ
eurjchem-638	26	29	basis	basis	NOUN
eurjchem-638	26	30	sets	set	NOUN
eurjchem-638	26	31	.	.	PUNCT
eurjchem-638	27	1	the	the	DET
eurjchem-638	27	2	molecules	molecule	NOUN
eurjchem-638	27	3	considered	consider	VERB
eurjchem-638	27	4	in	in	ADP
eurjchem-638	27	5	this	this	DET
eurjchem-638	27	6	theoretical	theoretical	ADJ
eurjchem-638	27	7	survey	survey	NOUN
eurjchem-638	27	8	are	be	AUX
eurjchem-638	27	9	5‐methyl‐2,4‐dioxo	5‐methyl‐2,4‐dioxo	NUM
eurjchem-638	27	10	imidazolidine	imidazolidine	NOUN
eurjchem-638	27	11	(	(	PUNCT
eurjchem-638	27	12	2o4o	2o4o	NUM
eurjchem-638	27	13	)	)	PUNCT
eurjchem-638	27	14	,	,	PUNCT
eurjchem-638	27	15	5‐methyl‐2‐oxo‐	5‐methyl‐2‐oxo‐	NUM
eurjchem-638	27	16	4‐thio	4‐thio	NUM
eurjchem-638	27	17	imidazolidine	imidazolidine	NOUN
eurjchem-638	27	18	(	(	PUNCT
eurjchem-638	27	19	2o4s	2o4s	NUM
eurjchem-638	27	20	)	)	PUNCT
eurjchem-638	27	21	,	,	PUNCT
eurjchem-638	27	22	5‐methyl‐2‐thio‐4‐oxo	5‐methyl‐2‐thio‐4‐oxo	PROPN
eurjchem-638	27	23	imidazole‐	imidazole‐	NUM
eurjchem-638	27	24	idine	idine	NOUN
eurjchem-638	27	25	(	(	PUNCT
eurjchem-638	27	26	2s4o	2s4o	NOUN
eurjchem-638	27	27	)	)	PUNCT
eurjchem-638	27	28	,	,	PUNCT
eurjchem-638	27	29	and	and	CCONJ
eurjchem-638	27	30	5‐methyl‐2,4‐dithio	5‐methyl‐2,4‐dithio	NUM
eurjchem-638	27	31	imidazolidine	imidazolidine	NOUN
eurjchem-638	27	32	(	(	PUNCT
eurjchem-638	27	33	2s4s	2s4s	NOUN
eurjchem-638	27	34	)	)	PUNCT
eurjchem-638	27	35	(	(	PUNCT
eurjchem-638	27	36	scheme	scheme	NOUN
eurjchem-638	27	37	1	1	NUM
eurjchem-638	27	38	)	)	PUNCT
eurjchem-638	27	39	.	.	PUNCT
eurjchem-638	28	1	2	2	X
eurjchem-638	28	2	.	.	X
eurjchem-638	28	3	computational	computational	ADJ
eurjchem-638	28	4	details	detail	NOUN
eurjchem-638	28	5	the	the	DET
eurjchem-638	28	6	geometries	geometry	NOUN
eurjchem-638	28	7	of	of	ADP
eurjchem-638	28	8	the	the	DET
eurjchem-638	28	9	species	specie	NOUN
eurjchem-638	28	10	under	under	ADP
eurjchem-638	28	11	considerations	consideration	NOUN
eurjchem-638	28	12	were	be	AUX
eurjchem-638	28	13	fully	fully	ADV
eurjchem-638	28	14	optimized	optimize	VERB
eurjchem-638	28	15	with	with	ADP
eurjchem-638	28	16	the	the	DET
eurjchem-638	28	17	aid	aid	NOUN
eurjchem-638	28	18	of	of	ADP
eurjchem-638	28	19	the	the	DET
eurjchem-638	28	20	gaussian	gaussian	ADJ
eurjchem-638	28	21	09	09	NUM
eurjchem-638	28	22	set	set	NOUN
eurjchem-638	28	23	of	of	ADP
eurjchem-638	28	24	programs	program	NOUN
eurjchem-638	28	25	[	[	X
eurjchem-638	28	26	19	19	NUM
eurjchem-638	28	27	]	]	PUNCT
eurjchem-638	28	28	,	,	PUNCT
eurjchem-638	28	29	using	use	VERB
eurjchem-638	28	30	the	the	DET
eurjchem-638	28	31	hybrid	hybrid	ADJ
eurjchem-638	28	32	density	density	NOUN
eurjchem-638	28	33	functional	functional	ADJ
eurjchem-638	28	34	theory	theory	NOUN
eurjchem-638	28	35	(	(	PUNCT
eurjchem-638	28	36	dft	dft	PROPN
eurjchem-638	28	37	)	)	PUNCT
eurjchem-638	29	1	[	[	X
eurjchem-638	29	2	20,21	20,21	NUM
eurjchem-638	29	3	]	]	X
eurjchem-638	29	4	at	at	ADP
eurjchem-638	29	5	the	the	DET
eurjchem-638	29	6	b3lyp	b3lyp	NUM
eurjchem-638	29	7	level	level	NOUN
eurjchem-638	29	8	[	[	X
eurjchem-638	29	9	22‐24	22‐24	NOUN
eurjchem-638	29	10	]	]	PUNCT
eurjchem-638	29	11	combined	combine	VERB
eurjchem-638	29	12	with	with	ADP
eurjchem-638	29	13	the	the	DET
eurjchem-638	29	14	polarized	polarized	ADJ
eurjchem-638	29	15	triple	triple	ADJ
eurjchem-638	29	16	split	split	ADJ
eurjchem-638	29	17	valence	valence	NOUN
eurjchem-638	29	18	6‐311+g(d	6‐311+g(d	NOUN
eurjchem-638	29	19	,	,	PUNCT
eurjchem-638	29	20	p	p	NOUN
eurjchem-638	29	21	)	)	PUNCT
eurjchem-638	29	22	basis	basis	NOUN
eurjchem-638	29	23	functions	function	NOUN
eurjchem-638	29	24	.	.	PUNCT
eurjchem-638	30	1	the	the	DET
eurjchem-638	30	2	relative	relative	ADJ
eurjchem-638	30	3	b3lyp	b3lyp	PROPN
eurjchem-638	30	4	energies	energy	NOUN
eurjchem-638	30	5	are	be	AUX
eurjchem-638	30	6	often	often	ADV
eurjchem-638	30	7	in	in	ADP
eurjchem-638	30	8	excellent	excellent	ADJ
eurjchem-638	30	9	agreement	agreement	NOUN
eurjchem-638	30	10	with	with	ADP
eurjchem-638	30	11	high‐level	high‐level	NOUN
eurjchem-638	30	12	ab	ab	PROPN
eurjchem-638	30	13	initio	initio	NOUN
eurjchem-638	30	14	results	result	NOUN
eurjchem-638	30	15	[	[	X
eurjchem-638	30	16	18,25,26	18,25,26	NUM
eurjchem-638	30	17	]	]	PUNCT
eurjchem-638	30	18	.	.	PUNCT
eurjchem-638	31	1	harmonic	harmonic	ADJ
eurjchem-638	31	2	vibrational	vibrational	ADJ
eurjchem-638	31	3	frequencies	frequency	NOUN
eurjchem-638	31	4	were	be	AUX
eurjchem-638	31	5	calculated	calculate	VERB
eurjchem-638	31	6	at	at	ADP
eurjchem-638	31	7	the	the	DET
eurjchem-638	31	8	same	same	ADJ
eurjchem-638	31	9	level	level	NOUN
eurjchem-638	31	10	of	of	ADP
eurjchem-638	31	11	theory	theory	NOUN
eurjchem-638	31	12	to	to	PART
eurjchem-638	31	13	identify	identify	VERB
eurjchem-638	31	14	the	the	DET
eurjchem-638	31	15	local	local	ADJ
eurjchem-638	31	16	minima	minima	NOUN
eurjchem-638	31	17	and	and	CCONJ
eurjchem-638	31	18	transition	transition	NOUN
eurjchem-638	31	19	states	state	NOUN
eurjchem-638	31	20	(	(	PUNCT
eurjchem-638	31	21	ts	ts	NOUN
eurjchem-638	31	22	)	)	PUNCT
eurjchem-638	31	23	and	and	CCONJ
eurjchem-638	31	24	to	to	PART
eurjchem-638	31	25	estimate	estimate	VERB
eurjchem-638	31	26	the	the	DET
eurjchem-638	31	27	corresponding	corresponding	ADJ
eurjchem-638	31	28	zpe	zpe	PROPN
eurjchem-638	31	29	.	.	PUNCT
eurjchem-638	32	1	final	final	ADJ
eurjchem-638	32	2	energies	energy	NOUN
eurjchem-638	32	3	were	be	AUX
eurjchem-638	32	4	obtained	obtain	VERB
eurjchem-638	32	5	in	in	ADP
eurjchem-638	32	6	single‐	single‐	X
eurjchem-638	32	7	point	point	NOUN
eurjchem-638	32	8	calculations	calculation	NOUN
eurjchem-638	32	9	carried	carry	VERB
eurjchem-638	32	10	out	out	ADP
eurjchem-638	32	11	at	at	ADP
eurjchem-638	32	12	the	the	DET
eurjchem-638	32	13	b3lyp/6‐311+g(2df,2p	b3lyp/6‐311+g(2df,2p	ADJ
eurjchem-638	32	14	)	)	PUNCT
eurjchem-638	32	15	level	level	NOUN
eurjchem-638	32	16	.	.	PUNCT
eurjchem-638	33	1	the	the	DET
eurjchem-638	33	2	corresponding	corresponding	ADJ
eurjchem-638	33	3	relative	relative	ADJ
eurjchem-638	33	4	energies	energy	NOUN
eurjchem-638	33	5	were	be	AUX
eurjchem-638	33	6	evaluated	evaluate	VERB
eurjchem-638	33	7	with	with	ADP
eurjchem-638	33	8	inclusion	inclusion	NOUN
eurjchem-638	33	9	of	of	ADP
eurjchem-638	33	10	the	the	DET
eurjchem-638	33	11	corresponding	correspond	VERB
eurjchem-638	33	12	zpe	zpe	NOUN
eurjchem-638	33	13	corrections	correction	NOUN
eurjchem-638	33	14	scaled	scale	VERB
eurjchem-638	33	15	by	by	ADP
eurjchem-638	33	16	a	a	DET
eurjchem-638	33	17	factor	factor	NOUN
eurjchem-638	33	18	of	of	ADP
eurjchem-638	33	19	0.9806	0.9806	NUM
eurjchem-638	33	20	[	[	X
eurjchem-638	33	21	27	27	NUM
eurjchem-638	33	22	]	]	PUNCT
eurjchem-638	33	23	and	and	CCONJ
eurjchem-638	33	24	the	the	DET
eurjchem-638	33	25	thermal	thermal	ADJ
eurjchem-638	33	26	correction	correction	NOUN
eurjchem-638	33	27	of	of	ADP
eurjchem-638	33	28	energies	energy	NOUN
eurjchem-638	33	29	.	.	PUNCT
eurjchem-638	34	1	safi	safi	PROPN
eurjchem-638	34	2	/	/	SYM
eurjchem-638	34	3	european	european	PROPN
eurjchem-638	34	4	journal	journal	PROPN
eurjchem-638	34	5	of	of	ADP
eurjchem-638	34	6	chemistry	chemistry	NOUN
eurjchem-638	34	7	3	3	NUM
eurjchem-638	34	8	(	(	PUNCT
eurjchem-638	34	9	3	3	NUM
eurjchem-638	34	10	)	)	PUNCT
eurjchem-638	34	11	(	(	PUNCT
eurjchem-638	34	12	2012	2012	NUM
eurjchem-638	34	13	)	)	PUNCT
eurjchem-638	35	1	348‐355	348‐355	NUM
eurjchem-638	35	2	349	349	NUM
eurjchem-638	35	3	figure	figure	NOUN
eurjchem-638	35	4	1	1	NUM
eurjchem-638	35	5	.	.	PUNCT
eurjchem-638	35	6	relative	relative	ADJ
eurjchem-638	35	7	stability	stability	NOUN
eurjchem-638	35	8	of	of	ADP
eurjchem-638	35	9	the	the	DET
eurjchem-638	35	10	most	most	ADV
eurjchem-638	35	11	stable	stable	ADJ
eurjchem-638	35	12	deprotonated	deprotonated	ADJ
eurjchem-638	35	13	forms	form	NOUN
eurjchem-638	35	14	of	of	ADP
eurjchem-638	35	15	5‐methylhydantoin	5‐methylhydantoin	NUM
eurjchem-638	35	16	and	and	CCONJ
eurjchem-638	35	17	its	its	PRON
eurjchem-638	35	18	thio	thio	NOUN
eurjchem-638	35	19	derivatives	derivative	NOUN
eurjchem-638	35	20	.	.	PUNCT
eurjchem-638	36	1	all	all	DET
eurjchem-638	36	2	values	value	NOUN
eurjchem-638	36	3	are	be	AUX
eurjchem-638	36	4	in	in	ADP
eurjchem-638	36	5	kcal	kcal	PROPN
eurjchem-638	36	6	/	/	SYM
eurjchem-638	36	7	mol	mol	PROPN
eurjchem-638	36	8	.	.	PUNCT
eurjchem-638	36	9	enthalpies	enthalpy	NOUN
eurjchem-638	36	10	were	be	AUX
eurjchem-638	36	11	evaluated	evaluate	VERB
eurjchem-638	36	12	by	by	ADP
eurjchem-638	36	13	considering	consider	VERB
eurjchem-638	36	14	the	the	DET
eurjchem-638	36	15	thermal	thermal	ADJ
eurjchem-638	36	16	corrections	correction	NOUN
eurjchem-638	36	17	at	at	ADP
eurjchem-638	36	18	298.15	298.15	NUM
eurjchem-638	36	19	k.	k.	NOUN
eurjchem-638	37	1	the	the	DET
eurjchem-638	37	2	gas	gas	NOUN
eurjchem-638	37	3	phase‐acidity	phase‐acidity	NOUN
eurjchem-638	37	4	was	be	AUX
eurjchem-638	37	5	defined	define	VERB
eurjchem-638	37	6	as	as	ADP
eurjchem-638	37	7	the	the	DET
eurjchem-638	37	8	enthalpy	enthalpy	NOUN
eurjchem-638	37	9	of	of	ADP
eurjchem-638	37	10	deprotonation	deprotonation	NOUN
eurjchem-638	37	11	(	(	PUNCT
eurjchem-638	37	12	h298	h298	NOUN
eurjchem-638	37	13	)	)	PUNCT
eurjchem-638	37	14	for	for	ADP
eurjchem-638	37	15	reaction	reaction	NOUN
eurjchem-638	37	16	(	(	PUNCT
eurjchem-638	37	17	a	a	X
eurjchem-638	37	18	)	)	PUNCT
eurjchem-638	38	1	[	[	X
eurjchem-638	38	2	7	7	NUM
eurjchem-638	38	3	]	]	PUNCT
eurjchem-638	38	4	.	.	PUNCT
eurjchem-638	39	1	ah	ah	INTJ
eurjchem-638	39	2	(	(	PUNCT
eurjchem-638	39	3	g	g	NOUN
eurjchem-638	39	4	)	)	PUNCT
eurjchem-638	39	5			PUNCT
eurjchem-638	39	6	a‐	a‐	PROPN
eurjchem-638	39	7	(	(	PUNCT
eurjchem-638	39	8	g	g	NOUN
eurjchem-638	39	9	)	)	PUNCT
eurjchem-638	39	10	+	+	NOUN
eurjchem-638	39	11	h+	h+	X
eurjchem-638	39	12	(	(	PUNCT
eurjchem-638	39	13	g	g	NOUN
eurjchem-638	39	14	)	)	PUNCT
eurjchem-638	39	15	(	(	PUNCT
eurjchem-638	39	16	a	a	X
eurjchem-638	39	17	)	)	PUNCT
eurjchem-638	39	18	the	the	DET
eurjchem-638	39	19	enthalpy	enthalpy	NOUN
eurjchem-638	39	20	of	of	ADP
eurjchem-638	39	21	deprotonation	deprotonation	NOUN
eurjchem-638	39	22	,	,	PUNCT
eurjchem-638	39	23	h298	h298	PROPN
eurjchem-638	39	24	,	,	PUNCT
eurjchem-638	39	25	was	be	AUX
eurjchem-638	39	26	computed	compute	VERB
eurjchem-638	39	27	using	use	VERB
eurjchem-638	39	28	equations	equation	NOUN
eurjchem-638	39	29	1	1	NUM
eurjchem-638	39	30	and	and	CCONJ
eurjchem-638	39	31	2	2	NUM
eurjchem-638	39	32	,	,	PUNCT
eurjchem-638	39	33	h298	h298	X
eurjchem-638	40	1	=	=	SYM
eurjchem-638	40	2	e298	e298	X
eurjchem-638	40	3	+	+	CCONJ
eurjchem-638	40	4	(pv	(pv	PROPN
eurjchem-638	40	5	)	)	PUNCT
eurjchem-638	40	6	(	(	PUNCT
eurjchem-638	40	7	1	1	X
eurjchem-638	40	8	)	)	PUNCT
eurjchem-638	40	9	e298	e298	NOUN
eurjchem-638	40	10	=	=	PUNCT
eurjchem-638	41	1	[	[	X
eurjchem-638	41	2	e298(a‐)+3/2rt	e298(a‐)+3/2rt	X
eurjchem-638	41	3	]	]	X
eurjchem-638	41	4	–	–	PUNCT
eurjchem-638	41	5	e298(ah	e298(ah	NUM
eurjchem-638	41	6	)	)	PUNCT
eurjchem-638	41	7	(	(	PUNCT
eurjchem-638	41	8	2	2	X
eurjchem-638	41	9	)	)	PUNCT
eurjchem-638	41	10	where	where	SCONJ
eurjchem-638	41	11	e298	e298	PROPN
eurjchem-638	41	12	stands	stand	VERB
eurjchem-638	41	13	for	for	ADP
eurjchem-638	41	14	the	the	DET
eurjchem-638	41	15	total	total	ADJ
eurjchem-638	41	16	energies	energy	NOUN
eurjchem-638	41	17	of	of	ADP
eurjchem-638	41	18	the	the	DET
eurjchem-638	41	19	stable	stable	ADJ
eurjchem-638	41	20	conformations	conformation	NOUN
eurjchem-638	41	21	of	of	ADP
eurjchem-638	41	22	acids	acid	NOUN
eurjchem-638	41	23	and	and	CCONJ
eurjchem-638	41	24	their	their	PRON
eurjchem-638	41	25	anions	anion	NOUN
eurjchem-638	41	26	(	(	PUNCT
eurjchem-638	41	27	including	include	VERB
eurjchem-638	41	28	the	the	DET
eurjchem-638	41	29	thermal	thermal	ADJ
eurjchem-638	41	30	energy	energy	NOUN
eurjchem-638	41	31	correction	correction	NOUN
eurjchem-638	41	32	at	at	ADP
eurjchem-638	41	33	t	t	PROPN
eurjchem-638	41	34	=	=	SYM
eurjchem-638	41	35	298.15	298.15	NUM
eurjchem-638	41	36	k	k	NOUN
eurjchem-638	41	37	)	)	PUNCT
eurjchem-638	41	38	.	.	PUNCT
eurjchem-638	42	1	in	in	ADP
eurjchem-638	42	2	equation	equation	NOUN
eurjchem-638	42	3	1	1	NUM
eurjchem-638	42	4	,	,	PUNCT
eurjchem-638	42	5	we	we	PRON
eurjchem-638	42	6	substituted	substitute	VERB
eurjchem-638	42	7	(pv	(pv	PROPN
eurjchem-638	42	8	)	)	PUNCT
eurjchem-638	43	1	=	=	SYM
eurjchem-638	43	2	rt	rt	PROPN
eurjchem-638	44	1	[	[	X
eurjchem-638	44	2	one	one	NUM
eurjchem-638	44	3	mole	mole	NOUN
eurjchem-638	44	4	of	of	ADP
eurjchem-638	44	5	gas	gas	NOUN
eurjchem-638	44	6	is	be	AUX
eurjchem-638	44	7	obtained	obtain	VERB
eurjchem-638	44	8	in	in	ADP
eurjchem-638	44	9	the	the	DET
eurjchem-638	44	10	reaction	reaction	NOUN
eurjchem-638	44	11	(	(	PUNCT
eurjchem-638	44	12	a	a	NOUN
eurjchem-638	44	13	)	)	PUNCT
eurjchem-638	44	14	]	]	PUNCT
eurjchem-638	44	15	.	.	PUNCT
eurjchem-638	45	1	notice	notice	VERB
eurjchem-638	45	2	that	that	SCONJ
eurjchem-638	45	3	there	there	PRON
eurjchem-638	45	4	is	be	VERB
eurjchem-638	45	5	an	an	DET
eurjchem-638	45	6	inverse	inverse	NOUN
eurjchem-638	45	7	relationship	relationship	NOUN
eurjchem-638	45	8	between	between	ADP
eurjchem-638	45	9	the	the	DET
eurjchem-638	45	10	magnitude	magnitude	NOUN
eurjchem-638	45	11	of	of	ADP
eurjchem-638	45	12	the	the	DET
eurjchem-638	45	13	h298	h298	PROPN
eurjchem-638	45	14	and	and	CCONJ
eurjchem-638	45	15	the	the	DET
eurjchem-638	45	16	strength	strength	NOUN
eurjchem-638	45	17	of	of	ADP
eurjchem-638	45	18	the	the	DET
eurjchem-638	45	19	acid	acid	NOUN
eurjchem-638	45	20	.	.	PUNCT
eurjchem-638	46	1	the	the	PRON
eurjchem-638	46	2	larger	large	ADJ
eurjchem-638	46	3	the	the	DET
eurjchem-638	46	4	value	value	NOUN
eurjchem-638	46	5	of	of	ADP
eurjchem-638	46	6	the	the	DET
eurjchem-638	46	7	h298	h298	PROPN
eurjchem-638	46	8	,	,	PUNCT
eurjchem-638	46	9	the	the	DET
eurjchem-638	46	10	weaker	weak	ADJ
eurjchem-638	46	11	is	be	AUX
eurjchem-638	46	12	the	the	DET
eurjchem-638	46	13	acid	acid	NOUN
eurjchem-638	46	14	[	[	X
eurjchem-638	46	15	7	7	NUM
eurjchem-638	46	16	]	]	PUNCT
eurjchem-638	46	17	.	.	PUNCT
eurjchem-638	47	1	3	3	X
eurjchem-638	47	2	.	.	NOUN
eurjchem-638	47	3	results	result	NOUN
eurjchem-638	47	4	and	and	CCONJ
eurjchem-638	47	5	discussion	discussion	VERB
eurjchem-638	47	6	the	the	DET
eurjchem-638	47	7	structures	structure	NOUN
eurjchem-638	47	8	of	of	ADP
eurjchem-638	47	9	all	all	DET
eurjchem-638	47	10	different	different	ADJ
eurjchem-638	47	11	species	specie	NOUN
eurjchem-638	47	12	that	that	PRON
eurjchem-638	47	13	can	can	AUX
eurjchem-638	47	14	be	be	AUX
eurjchem-638	47	15	envisaged	envisage	VERB
eurjchem-638	47	16	from	from	ADP
eurjchem-638	47	17	deprotonation	deprotonation	NOUN
eurjchem-638	47	18	and	and	CCONJ
eurjchem-638	47	19	tautomerization	tautomerization	NOUN
eurjchem-638	47	20	of	of	ADP
eurjchem-638	47	21	the	the	DET
eurjchem-638	47	22	compounds	compound	NOUN
eurjchem-638	47	23	under	under	ADP
eurjchem-638	47	24	investigation	investigation	NOUN
eurjchem-638	47	25	are	be	AUX
eurjchem-638	47	26	presented	present	VERB
eurjchem-638	47	27	in	in	ADP
eurjchem-638	47	28	scheme	scheme	NOUN
eurjchem-638	47	29	1	1	NUM
eurjchem-638	47	30	.	.	PUNCT
eurjchem-638	48	1	thus	thus	ADV
eurjchem-638	48	2	,	,	PUNCT
eurjchem-638	48	3	the	the	DET
eurjchem-638	48	4	first	first	ADJ
eurjchem-638	48	5	two	two	NUM
eurjchem-638	48	6	structures	structure	NOUN
eurjchem-638	48	7	in	in	ADP
eurjchem-638	48	8	scheme	scheme	NOUN
eurjchem-638	48	9	1	1	NUM
eurjchem-638	48	10	,	,	PUNCT
eurjchem-638	48	11	hn1	hn1	NOUN
eurjchem-638	48	12	and	and	CCONJ
eurjchem-638	48	13	hn3	hn3	NOUN
eurjchem-638	48	14	,	,	PUNCT
eurjchem-638	48	15	correspond	correspond	VERB
eurjchem-638	48	16	to	to	ADP
eurjchem-638	48	17	the	the	DET
eurjchem-638	48	18	anions	anion	NOUN
eurjchem-638	48	19	derived	derive	VERB
eurjchem-638	48	20	from	from	ADP
eurjchem-638	48	21	the	the	DET
eurjchem-638	48	22	elimination	elimination	NOUN
eurjchem-638	48	23	of	of	ADP
eurjchem-638	48	24	the	the	DET
eurjchem-638	48	25	imide	imide	NOUN
eurjchem-638	48	26	protons	proton	NOUN
eurjchem-638	48	27	n1‐h	n1‐h	PROPN
eurjchem-638	48	28	and	and	CCONJ
eurjchem-638	48	29	n3‐h	n3‐h	INTJ
eurjchem-638	48	30	,	,	PUNCT
eurjchem-638	48	31	respectively	respectively	ADV
eurjchem-638	48	32	,	,	PUNCT
eurjchem-638	48	33	while	while	SCONJ
eurjchem-638	48	34	the	the	DET
eurjchem-638	48	35	remaining	remain	VERB
eurjchem-638	48	36	species	specie	NOUN
eurjchem-638	48	37	are	be	AUX
eurjchem-638	48	38	tautomers	tautomer	NOUN
eurjchem-638	48	39	that	that	PRON
eurjchem-638	48	40	produced	produce	VERB
eurjchem-638	48	41	by	by	ADP
eurjchem-638	48	42	a	a	DET
eurjchem-638	48	43	1,3‐proton	1,3‐proton	NUM
eurjchem-638	48	44	migration	migration	NOUN
eurjchem-638	48	45	.	.	PUNCT
eurjchem-638	49	1	all	all	DET
eurjchem-638	49	2	structures	structure	NOUN
eurjchem-638	49	3	that	that	PRON
eurjchem-638	49	4	are	be	AUX
eurjchem-638	49	5	listed	list	VERB
eurjchem-638	49	6	are	be	AUX
eurjchem-638	49	7	minima	minima	ADJ
eurjchem-638	49	8	on	on	ADP
eurjchem-638	49	9	potential	potential	ADJ
eurjchem-638	49	10	energy	energy	NOUN
eurjchem-638	49	11	surface	surface	NOUN
eurjchem-638	49	12	,	,	PUNCT
eurjchem-638	49	13	pes	pes	PROPN
eurjchem-638	49	14	.	.	PUNCT
eurjchem-638	50	1	the	the	DET
eurjchem-638	50	2	full	full	ADJ
eurjchem-638	50	3	set	set	NOUN
eurjchem-638	50	4	of	of	ADP
eurjchem-638	50	5	data	datum	NOUN
eurjchem-638	50	6	(	(	PUNCT
eurjchem-638	50	7	total	total	ADJ
eurjchem-638	50	8	energies	energy	NOUN
eurjchem-638	50	9	,	,	PUNCT
eurjchem-638	50	10	zpe	zpe	NOUN
eurjchem-638	50	11	corrections	correction	NOUN
eurjchem-638	50	12	,	,	PUNCT
eurjchem-638	50	13	thermal	thermal	ADJ
eurjchem-638	50	14	corrections	correction	NOUN
eurjchem-638	50	15	to	to	ADP
eurjchem-638	50	16	energies	energy	NOUN
eurjchem-638	50	17	(	(	PUNCT
eurjchem-638	50	18	tce	tce	PROPN
eurjchem-638	50	19	)	)	PUNCT
eurjchem-638	50	20	and	and	CCONJ
eurjchem-638	50	21	thermal	thermal	ADJ
eurjchem-638	50	22	corrections	correction	NOUN
eurjchem-638	50	23	to	to	ADP
eurjchem-638	50	24	enthalpies	enthalpy	NOUN
eurjchem-638	50	25	(	(	PUNCT
eurjchem-638	50	26	tch	tch	NOUN
eurjchem-638	50	27	)	)	PUNCT
eurjchem-638	50	28	)	)	PUNCT
eurjchem-638	50	29	for	for	ADP
eurjchem-638	50	30	all	all	DET
eurjchem-638	50	31	tautomers	tautomer	NOUN
eurjchem-638	50	32	in	in	ADP
eurjchem-638	50	33	scheme	scheme	NOUN
eurjchem-638	50	34	1	1	NUM
eurjchem-638	50	35	are	be	AUX
eurjchem-638	50	36	given	give	VERB
eurjchem-638	50	37	in	in	ADP
eurjchem-638	50	38	table	table	NOUN
eurjchem-638	50	39	1‐4	1‐4	NUM
eurjchem-638	50	40	of	of	ADP
eurjchem-638	50	41	the	the	DET
eurjchem-638	50	42	supporting	support	VERB
eurjchem-638	50	43	information	information	NOUN
eurjchem-638	50	44	.	.	PUNCT
eurjchem-638	51	1	the	the	DET
eurjchem-638	51	2	relative	relative	ADJ
eurjchem-638	51	3	energies	energy	NOUN
eurjchem-638	51	4	of	of	ADP
eurjchem-638	51	5	the	the	DET
eurjchem-638	51	6	two	two	NUM
eurjchem-638	51	7	anions	anion	NOUN
eurjchem-638	51	8	,	,	PUNCT
eurjchem-638	51	9	hn1	hn1	NOUN
eurjchem-638	51	10	and	and	CCONJ
eurjchem-638	51	11	hn3	hn3	PROPN
eurjchem-638	51	12	,	,	PUNCT
eurjchem-638	51	13	which	which	PRON
eurjchem-638	51	14	are	be	AUX
eurjchem-638	51	15	derived	derive	VERB
eurjchem-638	51	16	from	from	ADP
eurjchem-638	51	17	the	the	DET
eurjchem-638	51	18	deprotonation	deprotonation	NOUN
eurjchem-638	51	19	of	of	ADP
eurjchem-638	51	20	5‐methylhydantoin	5‐methylhydantoin	NUM
eurjchem-638	51	21	and	and	CCONJ
eurjchem-638	51	22	its	its	PRON
eurjchem-638	51	23	thio	thio	NOUN
eurjchem-638	51	24	derivatives	derivative	NOUN
eurjchem-638	51	25	and	and	CCONJ
eurjchem-638	51	26	the	the	DET
eurjchem-638	51	27	first	first	ADJ
eurjchem-638	51	28	most	most	ADV
eurjchem-638	51	29	stable	stable	ADJ
eurjchem-638	51	30	enolic	enolic	ADJ
eurjchem-638	51	31	structures	structure	NOUN
eurjchem-638	51	32	are	be	AUX
eurjchem-638	51	33	shown	show	VERB
eurjchem-638	51	34	in	in	ADP
eurjchem-638	51	35	figure	figure	NOUN
eurjchem-638	51	36	1	1	NUM
eurjchem-638	51	37	.	.	PUNCT
eurjchem-638	52	1	the	the	DET
eurjchem-638	52	2	relative	relative	ADJ
eurjchem-638	52	3	energies	energy	NOUN
eurjchem-638	52	4	and	and	CCONJ
eurjchem-638	52	5	enthalpies	enthalpy	NOUN
eurjchem-638	52	6	of	of	ADP
eurjchem-638	52	7	these	these	PRON
eurjchem-638	52	8	and	and	CCONJ
eurjchem-638	52	9	the	the	DET
eurjchem-638	52	10	remaining	remain	VERB
eurjchem-638	52	11	tautomers	tautomer	NOUN
eurjchem-638	52	12	in	in	ADP
eurjchem-638	52	13	scheme	scheme	NOUN
eurjchem-638	52	14	1	1	NUM
eurjchem-638	52	15	are	be	AUX
eurjchem-638	52	16	reported	report	VERB
eurjchem-638	52	17	in	in	ADP
eurjchem-638	52	18	table	table	NOUN
eurjchem-638	52	19	5	5	NUM
eurjchem-638	52	20	,	,	PUNCT
eurjchem-638	52	21	together	together	ADV
eurjchem-638	52	22	with	with	ADP
eurjchem-638	52	23	information	information	NOUN
eurjchem-638	52	24	on	on	ADP
eurjchem-638	52	25	the	the	DET
eurjchem-638	52	26	transition	transition	NOUN
eurjchem-638	52	27	states	state	NOUN
eurjchem-638	52	28	connecting	connect	VERB
eurjchem-638	52	29	the	the	DET
eurjchem-638	52	30	most	most	ADV
eurjchem-638	52	31	stable	stable	ADJ
eurjchem-638	52	32	conformers	conformer	NOUN
eurjchem-638	52	33	in	in	ADP
eurjchem-638	52	34	each	each	DET
eurjchem-638	52	35	case	case	NOUN
eurjchem-638	52	36	.	.	PUNCT
eurjchem-638	53	1	nhn	nhn	PROPN
eurjchem-638	54	1	y	y	PROPN
eurjchem-638	54	2	x	x	PROPN
eurjchem-638	54	3	h3c	h3c	PROPN
eurjchem-638	54	4	h	h	PROPN
eurjchem-638	54	5	nhn	nhn	PROPN
eurjchem-638	55	1	y	y	PROPN
eurjchem-638	55	2	x	x	PROPN
eurjchem-638	55	3	h3c	h3c	PROPN
eurjchem-638	55	4	h	h	PROPN
eurjchem-638	55	5	nn	nn	PROPN
eurjchem-638	55	6	y	y	PROPN
eurjchem-638	55	7	x	x	PROPN
eurjchem-638	55	8	h3c	h3c	PROPN
eurjchem-638	56	1	h	h	PROPN
eurjchem-638	56	2	h	h	NOUN
eurjchem-638	56	3	nn	nn	PROPN
eurjchem-638	56	4	y	y	PROPN
eurjchem-638	57	1	x	x	PROPN
eurjchem-638	57	2	h3c	h3c	PROPN
eurjchem-638	57	3	h	h	PROPN
eurjchem-638	57	4	h	h	NOUN
eurjchem-638	58	1	nhn	nhn	PROPN
eurjchem-638	59	1	y	y	PROPN
eurjchem-638	59	2	x	x	PROPN
eurjchem-638	59	3	h3c	h3c	PROPN
eurjchem-638	59	4	h	h	PROPN
eurjchem-638	60	1	nhn	nhn	PROPN
eurjchem-638	61	1	y	y	PROPN
eurjchem-638	61	2	x	x	PROPN
eurjchem-638	61	3	h3c	h3c	PROPN
eurjchem-638	61	4	h	h	PROPN
eurjchem-638	61	5	nn	nn	PROPN
eurjchem-638	61	6	y	y	PROPN
eurjchem-638	61	7	x	x	PROPN
eurjchem-638	61	8	h3c	h3c	PROPN
eurjchem-638	62	1	h	h	PROPN
eurjchem-638	62	2	h	h	NOUN
eurjchem-638	62	3	nn	nn	PROPN
eurjchem-638	62	4	y	y	PROPN
eurjchem-638	63	1	x	x	PROPN
eurjchem-638	63	2	h3c	h3c	PROPN
eurjchem-638	63	3	h	h	PROPN
eurjchem-638	63	4	h	h	NOUN
eurjchem-638	64	1	nhn	nhn	PROPN
eurjchem-638	65	1	y	y	PROPN
eurjchem-638	65	2	x	x	PROPN
eurjchem-638	65	3	h3c	h3c	PROPN
eurjchem-638	65	4	h	h	PROPN
eurjchem-638	66	1	nhn	nhn	PROPN
eurjchem-638	67	1	y	y	PROPN
eurjchem-638	67	2	x	x	PROPN
eurjchem-638	67	3	h3c	h3c	PROPN
eurjchem-638	67	4	h	h	PROPN
eurjchem-638	67	5	hn1	hn1	VERB
eurjchem-638	67	6	hn3	hn3	NOUN
eurjchem-638	68	1	x	x	X
eurjchem-638	68	2	=	=	NOUN
eurjchem-638	68	3	o	o	PROPN
eurjchem-638	68	4	,	,	PUNCT
eurjchem-638	68	5	y	y	PROPN
eurjchem-638	68	6	=	=	ADJ
eurjchem-638	68	7	o	o	PROPN
eurjchem-638	68	8	,	,	PUNCT
eurjchem-638	68	9	2o4o	2o4o	NOUN
eurjchem-638	68	10	x	x	X
eurjchem-638	68	11	=	=	SYM
eurjchem-638	68	12	s	s	X
eurjchem-638	68	13	,	,	PUNCT
eurjchem-638	68	14	y	y	PROPN
eurjchem-638	68	15	=	=	ADJ
eurjchem-638	68	16	o	o	PROPN
eurjchem-638	68	17	,	,	PUNCT
eurjchem-638	68	18	2o4s	2o4s	NUM
eurjchem-638	68	19	x	x	X
eurjchem-638	68	20	=	=	NOUN
eurjchem-638	68	21	o	o	NOUN
eurjchem-638	68	22	,	,	PUNCT
eurjchem-638	68	23	y	y	PROPN
eurjchem-638	68	24	=	=	SYM
eurjchem-638	68	25	s	s	PROPN
eurjchem-638	68	26	,	,	PUNCT
eurjchem-638	68	27	2s4o	2s4o	NOUN
eurjchem-638	68	28	x	x	SYM
eurjchem-638	68	29	=	=	SYM
eurjchem-638	68	30	s	s	X
eurjchem-638	68	31	,	,	PUNCT
eurjchem-638	68	32	y	y	PROPN
eurjchem-638	68	33	=	=	SYM
eurjchem-638	68	34	s	s	PROPN
eurjchem-638	68	35	,	,	PUNCT
eurjchem-638	68	36	2s4s	2s4s	NOUN
eurjchem-638	68	37	nn	nn	PROPN
eurjchem-638	68	38	y	y	PROPN
eurjchem-638	68	39	x	x	PROPN
eurjchem-638	68	40	h3c	h3c	PROPN
eurjchem-638	68	41	h	h	PROPN
eurjchem-638	68	42	1a	1a	PROPN
eurjchem-638	68	43	-	-	PUNCT
eurjchem-638	68	44	hn1	hn1	NOUN
eurjchem-638	68	45	1b	1b	NUM
eurjchem-638	68	46	-	-	PUNCT
eurjchem-638	68	47	hn1	hn1	NOUN
eurjchem-638	68	48	h	h	NOUN
eurjchem-638	68	49	nn	nn	PROPN
eurjchem-638	69	1	y	y	PROPN
eurjchem-638	69	2	x	x	PROPN
eurjchem-638	69	3	h3c	h3c	PROPN
eurjchem-638	69	4	h	h	PROPN
eurjchem-638	69	5	h	h	PROPN
eurjchem-638	69	6	2b	2b	NUM
eurjchem-638	69	7	-	-	PUNCT
eurjchem-638	69	8	hn12a	hn12a	NOUN
eurjchem-638	69	9	-	-	PUNCT
eurjchem-638	69	10	hn1	hn1	NOUN
eurjchem-638	69	11	3b	3b	NUM
eurjchem-638	69	12	-	-	PUNCT
eurjchem-638	69	13	hn13a	hn13a	NOUN
eurjchem-638	69	14	-	-	PUNCT
eurjchem-638	69	15	hn1	hn1	NOUN
eurjchem-638	69	16	4a	4a	NOUN
eurjchem-638	69	17	-	-	PUNCT
eurjchem-638	69	18	hn3	hn3	NOUN
eurjchem-638	69	19	4b	4b	PROPN
eurjchem-638	69	20	-	-	PUNCT
eurjchem-638	69	21	hn3	hn3	PROPN
eurjchem-638	69	22	5a	5a	NUM
eurjchem-638	69	23	-	-	ADJ
eurjchem-638	69	24	hn3	hn3	ADJ
eurjchem-638	69	25	5b	5b	PROPN
eurjchem-638	69	26	-	-	PUNCT
eurjchem-638	69	27	hn3	hn3	ADJ
eurjchem-638	69	28	neutral	neutral	ADJ
eurjchem-638	69	29	nhhn	nhhn	PROPN
eurjchem-638	69	30	y	y	PROPN
eurjchem-638	70	1	x	x	PROPN
eurjchem-638	70	2	h3c	h3c	PROPN
eurjchem-638	70	3	h	h	NOUN
eurjchem-638	70	4	1	1	NUM
eurjchem-638	70	5	2	2	NUM
eurjchem-638	70	6	3	3	NUM
eurjchem-638	70	7	45	45	NUM
eurjchem-638	70	8	scheme	scheme	NOUN
eurjchem-638	70	9	1	1	NUM
eurjchem-638	70	10	350	350	NUM
eurjchem-638	70	11	safi	safi	PROPN
eurjchem-638	70	12	/	/	SYM
eurjchem-638	70	13	european	european	PROPN
eurjchem-638	70	14	journal	journal	PROPN
eurjchem-638	70	15	of	of	ADP
eurjchem-638	70	16	chemistry	chemistry	NOUN
eurjchem-638	70	17	3	3	NUM
eurjchem-638	70	18	(	(	PUNCT
eurjchem-638	70	19	3	3	NUM
eurjchem-638	70	20	)	)	PUNCT
eurjchem-638	70	21	(	(	PUNCT
eurjchem-638	70	22	2012	2012	NUM
eurjchem-638	70	23	)	)	PUNCT
eurjchem-638	71	1	348‐355	348‐355	NUM
eurjchem-638	71	2	table	table	NOUN
eurjchem-638	71	3	1	1	NUM
eurjchem-638	71	4	.	.	PUNCT
eurjchem-638	72	1	the	the	DET
eurjchem-638	72	2	total	total	ADJ
eurjchem-638	72	3	energies	energy	NOUN
eurjchem-638	72	4	in	in	ADP
eurjchem-638	72	5	atomic	atomic	ADJ
eurjchem-638	72	6	units	unit	NOUN
eurjchem-638	72	7	at	at	ADP
eurjchem-638	72	8	b3lyp/6‐311+g(d	b3lyp/6‐311+g(d	PROPN
eurjchem-638	72	9	,	,	PUNCT
eurjchem-638	72	10	p	p	NOUN
eurjchem-638	72	11	)	)	PUNCT
eurjchem-638	72	12	(	(	PUNCT
eurjchem-638	72	13	e1	e1	NOUN
eurjchem-638	72	14	)	)	PUNCT
eurjchem-638	72	15	b3lyp/6‐311+g(2df,2p)//6‐311+g(d	b3lyp/6‐311+g(2df,2p)//6‐311+g(d	NOUN
eurjchem-638	72	16	,	,	PUNCT
eurjchem-638	72	17	p	p	NOUN
eurjchem-638	72	18	)	)	PUNCT
eurjchem-638	72	19	(	(	PUNCT
eurjchem-638	72	20	e2	e2	PROPN
eurjchem-638	72	21	)	)	PUNCT
eurjchem-638	72	22	,	,	PUNCT
eurjchem-638	72	23	zero‐point	zero‐point	VERB
eurjchem-638	72	24	energy	energy	NOUN
eurjchem-638	72	25	(	(	PUNCT
eurjchem-638	72	26	zpe	zpe	PROPN
eurjchem-638	72	27	)	)	PUNCT
eurjchem-638	72	28	,	,	PUNCT
eurjchem-638	72	29	thermal	thermal	ADJ
eurjchem-638	72	30	correction	correction	NOUN
eurjchem-638	72	31	to	to	ADP
eurjchem-638	72	32	energy	energy	NOUN
eurjchem-638	72	33	(	(	PUNCT
eurjchem-638	72	34	tce	tce	PROPN
eurjchem-638	72	35	)	)	PUNCT
eurjchem-638	72	36	,	,	PUNCT
eurjchem-638	72	37	thermal	thermal	ADJ
eurjchem-638	72	38	correction	correction	NOUN
eurjchem-638	72	39	to	to	PART
eurjchem-638	72	40	enthalpy	enthalpy	VERB
eurjchem-638	72	41	(	(	PUNCT
eurjchem-638	72	42	tch	tch	PROPN
eurjchem-638	72	43	)	)	PUNCT
eurjchem-638	72	44	of	of	ADP
eurjchem-638	72	45	the	the	DET
eurjchem-638	72	46	2o4o	2o4o	ADJ
eurjchem-638	72	47	molecule	molecule	NOUN
eurjchem-638	72	48	.	.	PUNCT
eurjchem-638	73	1	all	all	DET
eurjchem-638	73	2	values	value	NOUN
eurjchem-638	73	3	are	be	AUX
eurjchem-638	73	4	in	in	ADP
eurjchem-638	73	5	hartree	hartree	NOUN
eurjchem-638	73	6	.	.	PUNCT
eurjchem-638	74	1	species	species	NOUN
eurjchem-638	74	2	e1	e1	PROPN
eurjchem-638	74	3	e2	e2	PROPN
eurjchem-638	74	4	zpe	zpe	PROPN
eurjchem-638	74	5	tce	tce	PROPN
eurjchem-638	74	6	tch	tch	PROPN
eurjchem-638	74	7	neutral	neutral	ADJ
eurjchem-638	74	8	‐416.161560	‐416.161560	PROPN
eurjchem-638	74	9	‐416.1855910	‐416.1855910	PROPN
eurjchem-638	74	10	0.108153	0.108153	NUM
eurjchem-638	74	11	0.115528	0.115528	NUM
eurjchem-638	74	12	0.116472	0.116472	NUM
eurjchem-638	74	13	hn1	hn1	ADJ
eurjchem-638	74	14	‐415.596786	‐415.596786	NOUN
eurjchem-638	74	15	‐415.6197440	‐415.6197440	PRON
eurjchem-638	74	16	0.094269	0.094269	NUM
eurjchem-638	74	17	0.101247	0.101247	NUM
eurjchem-638	74	18	0.102191	0.102191	NUM
eurjchem-638	74	19	hn3	hn3	NOUN
eurjchem-638	74	20	‐415.604876	‐415.604876	PROPN
eurjchem-638	74	21	‐415.6279560	‐415.6279560	PROPN
eurjchem-638	74	22	0.094840	0.094840	NUM
eurjchem-638	74	23	0.101672	0.101672	NUM
eurjchem-638	74	24	0.102616	0.102616	NUM
eurjchem-638	74	25	1a‐hn1	1a‐hn1	NUM
eurjchem-638	74	26	‐415.579553	‐415.579553	NUM
eurjchem-638	74	27	‐415.6026830	‐415.6026830	PROPN
eurjchem-638	74	28	0.094751	0.094751	NUM
eurjchem-638	74	29	0.101640	0.101640	NUM
eurjchem-638	74	30	0.102584	0.102584	NUM
eurjchem-638	74	31	1b‐hn1	1b‐hn1	NUM
eurjchem-638	74	32	‐415.578788	‐415.578788	PROPN
eurjchem-638	74	33	‐415.6019300	‐415.6019300	NUM
eurjchem-638	74	34	0.094791	0.094791	NUM
eurjchem-638	74	35	0.101639	0.101639	NUM
eurjchem-638	74	36	0.102583	0.102583	NUM
eurjchem-638	74	37	2a‐hn1	2a‐hn1	NUM
eurjchem-638	74	38	‐415.556466	‐415.556466	NOUN
eurjchem-638	74	39	‐415.5794640	‐415.5794640	VERB
eurjchem-638	74	40	0.093859	0.093859	NUM
eurjchem-638	74	41	0.100855	0.100855	NUM
eurjchem-638	74	42	0.101799	0.101799	NUM
eurjchem-638	74	43	2b‐hn1	2b‐hn1	NUM
eurjchem-638	74	44	‐415.548904	‐415.548904	PROPN
eurjchem-638	74	45	‐415.5725680	‐415.5725680	NUM
eurjchem-638	74	46	0.093335	0.093335	NUM
eurjchem-638	74	47	0.100451	0.100451	NUM
eurjchem-638	74	48	0.101395	0.101395	NUM
eurjchem-638	74	49	3a‐hn1	3a‐hn1	NUM
eurjchem-638	74	50	‐415.548605	‐415.548605	NUM
eurjchem-638	74	51	‐415.5722840	‐415.5722840	NUM
eurjchem-638	74	52	0.092950	0.092950	NUM
eurjchem-638	74	53	0.100492	0.100492	NUM
eurjchem-638	74	54	0.101436	0.101436	NUM
eurjchem-638	74	55	3b‐hn1	3b‐hn1	NUM
eurjchem-638	74	56	‐415.548605	‐415.548605	NUM
eurjchem-638	74	57	‐415.5722840	‐415.5722840	NUM
eurjchem-638	74	58	0.092952	0.092952	NUM
eurjchem-638	74	59	0.100494	0.100494	NUM
eurjchem-638	74	60	0.101438	0.101438	NUM
eurjchem-638	74	61	4a‐hn3	4a‐hn3	NUM
eurjchem-638	74	62	‐415.579553	‐415.579553	NUM
eurjchem-638	74	63	‐415.6026840	‐415.6026840	PROPN
eurjchem-638	74	64	0.094751	0.094751	NUM
eurjchem-638	74	65	0.101639	0.101639	NUM
eurjchem-638	74	66	0.102583	0.102583	NUM
eurjchem-638	74	67	4b‐hn3	4b‐hn3	NUM
eurjchem-638	74	68	‐415.578788	‐415.578788	ADJ
eurjchem-638	74	69	‐415.6019290	‐415.6019290	NOUN
eurjchem-638	74	70	0.094790	0.094790	NUM
eurjchem-638	74	71	0.101637	0.101637	NUM
eurjchem-638	74	72	0.102581	0.102581	NUM
eurjchem-638	74	73	5a‐hn3	5a‐hn3	NUM
eurjchem-638	74	74	‐415.561657	‐415.561657	PROPN
eurjchem-638	74	75	‐415.5853950	‐415.5853950	PROPN
eurjchem-638	74	76	0.093493	0.093493	NUM
eurjchem-638	74	77	0.100979	0.100979	NUM
eurjchem-638	74	78	0.101923	0.101923	NUM
eurjchem-638	74	79	5b‐hn3	5b‐hn3	NUM
eurjchem-638	74	80	‐415.552378	‐415.552378	PROPN
eurjchem-638	74	81	‐415.5767140	‐415.5767140	NUM
eurjchem-638	74	82	0.093145	0.093145	NUM
eurjchem-638	74	83	0.100724	0.100724	NUM
eurjchem-638	74	84	0.101668	0.101668	NUM
eurjchem-638	74	85	ts3(hn1‐3a‐hn1	ts3(hn1‐3a‐hn1	NUM
eurjchem-638	74	86	)	)	PUNCT
eurjchem-638	74	87	‐415.4833816	‐415.4833816	PROPN
eurjchem-638	75	1	‐415.5066209	‐415.5066209	NUM
eurjchem-638	75	2	0.088102	0.088102	NUM
eurjchem-638	75	3	0.095452	0.095452	NUM
eurjchem-638	75	4	0.096396	0.096396	NUM
eurjchem-638	75	5	ts2(hn3‐5a‐hn3	ts2(hn3‐5a‐hn3	SYM
eurjchem-638	75	6	)	)	PUNCT
eurjchem-638	75	7	‐415.4911592	‐415.4911592	PROPN
eurjchem-638	75	8	‐415.5145564	‐415.5145564	NUM
eurjchem-638	75	9	0.088568	0.088568	NUM
eurjchem-638	76	1	0.095305	0.095305	NUM
eurjchem-638	76	2	0.096249	0.096249	NUM
eurjchem-638	76	3	ts3(hn3‐hn1	ts3(hn3‐hn1	NOUN
eurjchem-638	76	4	)	)	PUNCT
eurjchem-638	76	5	‐415.4761668	‐415.4761668	NUM
eurjchem-638	76	6	‐415.4986933	‐415.4986933	NOUN
eurjchem-638	76	7	0.088738	0.088738	NUM
eurjchem-638	76	8	0.095473	0.095473	NUM
eurjchem-638	76	9	0.096417	0.096417	NUM
eurjchem-638	76	10	ts1(hn1‐1a‐hn1	ts1(hn1‐1a‐hn1	NOUN
eurjchem-638	76	11	)	)	PUNCT
eurjchem-638	76	12	‐415.5286788	‐415.5286788	PROPN
eurjchem-638	76	13	‐415.5519821	‐415.5519821	NOUN
eurjchem-638	76	14	0.089368	0.089368	NUM
eurjchem-638	76	15	0.096093	0.096093	NUM
eurjchem-638	76	16	0.097037	0.097037	NUM
eurjchem-638	76	17	ts2(hn1‐2a‐hn1	ts2(hn1‐2a‐hn1	NOUN
eurjchem-638	76	18	)	)	PUNCT
eurjchem-638	76	19	‐415.5021294	‐415.5021294	PROPN
eurjchem-638	76	20	‐415.5256775	‐415.5256775	VERB
eurjchem-638	76	21	0.088621	0.088621	NUM
eurjchem-638	76	22	0.095487	0.095487	NUM
eurjchem-638	76	23	0.096431	0.096431	NUM
eurjchem-638	76	24	ts1(hn3‐4a‐hn3	ts1(hn3‐4a‐hn3	NOUN
eurjchem-638	76	25	)	)	PUNCT
eurjchem-638	77	1	‐415.5259848	‐415.5259848	PROPN
eurjchem-638	77	2	‐415.5494008	‐415.5494008	PROPN
eurjchem-638	77	3	0.089119	0.089119	NUM
eurjchem-638	77	4	0.095905	0.095905	NUM
eurjchem-638	77	5	0.096849	0.096849	NUM
eurjchem-638	77	6	table	table	NOUN
eurjchem-638	77	7	2	2	NUM
eurjchem-638	77	8	.	.	PUNCT
eurjchem-638	78	1	the	the	DET
eurjchem-638	78	2	total	total	ADJ
eurjchem-638	78	3	energies	energy	NOUN
eurjchem-638	78	4	in	in	ADP
eurjchem-638	78	5	atomic	atomic	ADJ
eurjchem-638	78	6	units	unit	NOUN
eurjchem-638	78	7	at	at	ADP
eurjchem-638	78	8	b3lyp/6‐311+g(d	b3lyp/6‐311+g(d	PROPN
eurjchem-638	78	9	,	,	PUNCT
eurjchem-638	78	10	p	p	NOUN
eurjchem-638	78	11	)	)	PUNCT
eurjchem-638	78	12	(	(	PUNCT
eurjchem-638	78	13	e1	e1	NOUN
eurjchem-638	78	14	)	)	PUNCT
eurjchem-638	78	15	b3lyp/6‐311+g(2df,2p)//6‐311+g(d	b3lyp/6‐311+g(2df,2p)//6‐311+g(d	NOUN
eurjchem-638	78	16	,	,	PUNCT
eurjchem-638	78	17	p	p	NOUN
eurjchem-638	78	18	)	)	PUNCT
eurjchem-638	78	19	(	(	PUNCT
eurjchem-638	78	20	e2	e2	PROPN
eurjchem-638	78	21	)	)	PUNCT
eurjchem-638	78	22	,	,	PUNCT
eurjchem-638	78	23	zero‐point	zero‐point	VERB
eurjchem-638	78	24	energy	energy	NOUN
eurjchem-638	78	25	(	(	PUNCT
eurjchem-638	78	26	zpe	zpe	PROPN
eurjchem-638	78	27	)	)	PUNCT
eurjchem-638	78	28	,	,	PUNCT
eurjchem-638	78	29	thermal	thermal	ADJ
eurjchem-638	78	30	correction	correction	NOUN
eurjchem-638	78	31	to	to	ADP
eurjchem-638	78	32	energy	energy	NOUN
eurjchem-638	78	33	(	(	PUNCT
eurjchem-638	78	34	tce	tce	PROPN
eurjchem-638	78	35	)	)	PUNCT
eurjchem-638	78	36	,	,	PUNCT
eurjchem-638	78	37	thermal	thermal	ADJ
eurjchem-638	78	38	correction	correction	NOUN
eurjchem-638	78	39	to	to	PART
eurjchem-638	78	40	enthalpy	enthalpy	VERB
eurjchem-638	78	41	(	(	PUNCT
eurjchem-638	78	42	tch	tch	PROPN
eurjchem-638	78	43	)	)	PUNCT
eurjchem-638	78	44	of	of	ADP
eurjchem-638	78	45	the	the	DET
eurjchem-638	78	46	2s40	2s40	NUM
eurjchem-638	78	47	molecule	molecule	NOUN
eurjchem-638	78	48	.	.	PUNCT
eurjchem-638	79	1	all	all	DET
eurjchem-638	79	2	values	value	NOUN
eurjchem-638	79	3	are	be	AUX
eurjchem-638	79	4	in	in	ADP
eurjchem-638	79	5	hartree	hartree	NOUN
eurjchem-638	79	6	.	.	PUNCT
eurjchem-638	80	1	species	species	NOUN
eurjchem-638	80	2	e1	e1	PROPN
eurjchem-638	80	3	e2	e2	PROPN
eurjchem-638	80	4	zpe	zpe	PROPN
eurjchem-638	80	5	tce	tce	PROPN
eurjchem-638	80	6	tch	tch	PROPN
eurjchem-638	80	7	neutral	neutral	ADJ
eurjchem-638	80	8	‐739.115711	‐739.115711	NOUN
eurjchem-638	80	9	‐739.1405330	‐739.1405330	NOUN
eurjchem-638	80	10	0.105919	0.105919	NUM
eurjchem-638	80	11	0.113616	0.113616	NUM
eurjchem-638	80	12	0.114560	0.114560	NUM
eurjchem-638	80	13	hn1	hn1	NOUN
eurjchem-638	80	14	‐738.567280	‐738.567280	PROPN
eurjchem-638	80	15	‐738.5906630	‐738.5906630	PROPN
eurjchem-638	80	16	0.092559	0.092559	NUM
eurjchem-638	80	17	0.099902	0.099902	NUM
eurjchem-638	80	18	0.100847	0.100847	NUM
eurjchem-638	80	19	hn3	hn3	ADJ
eurjchem-638	80	20	‐738.568630	‐738.568630	PROPN
eurjchem-638	80	21	‐738.5921120	‐738.5921120	PROPN
eurjchem-638	80	22	0.092571	0.092571	NUM
eurjchem-638	80	23	0.099870	0.099870	NUM
eurjchem-638	80	24	0.100814	0.100814	NUM
eurjchem-638	80	25	1a‐hn1	1a‐hn1	NUM
eurjchem-638	80	26	‐738.540920	‐738.540920	NUM
eurjchem-638	80	27	‐738.5650810	‐738.5650810	PROPN
eurjchem-638	80	28	0.088736	0.088736	NUM
eurjchem-638	80	29	0.096417	0.096417	NUM
eurjchem-638	80	30	0.097362	0.097362	NUM
eurjchem-638	80	31	1b‐hn1	1b‐hn1	NUM
eurjchem-638	80	32	‐738.540844	‐738.540844	PROPN
eurjchem-638	80	33	‐738.5650570	‐738.5650570	PROPN
eurjchem-638	80	34	0.088830	0.088830	NUM
eurjchem-638	80	35	0.096437	0.096437	NUM
eurjchem-638	80	36	0.097381	0.097381	NUM
eurjchem-638	80	37	2a‐hn1	2a‐hn1	NUM
eurjchem-638	80	38	‐738.524820	‐738.524820	NOUN
eurjchem-638	80	39	‐738.5480440	‐738.5480440	NUM
eurjchem-638	80	40	0.092085	0.092085	NUM
eurjchem-638	80	41	0.099443	0.099443	NUM
eurjchem-638	80	42	0.100387	0.100387	NUM
eurjchem-638	80	43	2b‐hn1	2b‐hn1	NUM
eurjchem-638	80	44	‐738.516135	‐738.516135	PROPN
eurjchem-638	80	45	‐738.5400770	‐738.5400770	PROPN
eurjchem-638	80	46	0.091522	0.091522	NUM
eurjchem-638	80	47	0.099020	0.099020	NUM
eurjchem-638	80	48	0.099964	0.099964	NUM
eurjchem-638	80	49	3a‐hn1	3a‐hn1	NUM
eurjchem-638	80	50	‐738.527882	‐738.527882	PROPN
eurjchem-638	80	51	‐738.5523850	‐738.5523850	PROPN
eurjchem-638	80	52	0.091282	0.091282	NUM
eurjchem-638	80	53	0.099415	0.099415	NUM
eurjchem-638	80	54	0.100359	0.100359	NUM
eurjchem-638	80	55	3b‐hn1	3b‐hn1	NUM
eurjchem-638	80	56	‐738.527882	‐738.527882	PROPN
eurjchem-638	80	57	‐738.5523850	‐738.5523850	PROPN
eurjchem-638	80	58	0.091282	0.091282	NUM
eurjchem-638	80	59	0.099415	0.099415	NUM
eurjchem-638	80	60	0.100360	0.100360	NUM
eurjchem-638	80	61	4a‐hn3	4a‐hn3	NUM
eurjchem-638	80	62	‐738.540920	‐738.540920	NUM
eurjchem-638	80	63	‐738.5650800	‐738.5650800	NUM
eurjchem-638	80	64	0.088733	0.088733	NUM
eurjchem-638	80	65	0.096416	0.096416	NUM
eurjchem-638	80	66	0.097361	0.097361	NOUN
eurjchem-638	80	67	4b‐hn3	4b‐hn3	NUM
eurjchem-638	80	68	‐738.540844	‐738.540844	PROPN
eurjchem-638	80	69	‐738.5650570	‐738.5650570	PROPN
eurjchem-638	80	70	0.088828	0.088828	NUM
eurjchem-638	80	71	0.096436	0.096436	NUM
eurjchem-638	80	72	0.097380	0.097380	NUM
eurjchem-638	80	73	5a‐hn3	5a‐hn3	NUM
eurjchem-638	80	74	‐738.540340	‐738.540340	NUM
eurjchem-638	80	75	‐738.5647640	‐738.5647640	VERB
eurjchem-638	80	76	0.091755	0.091755	NUM
eurjchem-638	80	77	0.099831	0.099831	NUM
eurjchem-638	80	78	0.100776	0.100776	NUM
eurjchem-638	80	79	5b‐hn3	5b‐hn3	NUM
eurjchem-638	80	80	‐738.530258	‐738.530258	ADP
eurjchem-638	80	81	‐738.5554920	‐738.5554920	NUM
eurjchem-638	80	82	0.090885	0.090885	NUM
eurjchem-638	80	83	0.099413	0.099413	NUM
eurjchem-638	80	84	0.100357	0.100357	NUM
eurjchem-638	80	85	ts1(hn3‐4a‐hn3	ts1(hn3‐4a‐hn3	NOUN
eurjchem-638	80	86	)	)	PUNCT
eurjchem-638	80	87	‐738.503264	‐738.503264	PROPN
eurjchem-638	80	88	‐738.5271504	‐738.5271504	NUM
eurjchem-638	80	89	0.085796	0.085796	NUM
eurjchem-638	80	90	0.093020	0.093020	NUM
eurjchem-638	80	91	0.093964	0.093964	NUM
eurjchem-638	80	92	ts2(hn3‐5a‐hn3	ts2(hn3‐5a‐hn3	SYM
eurjchem-638	80	93	)	)	PUNCT
eurjchem-638	80	94	‐738.455048	‐738.455048	PUNCT
eurjchem-638	81	1	‐738.4790078	‐738.4790078	PROPN
eurjchem-638	81	2	0.086372	0.086372	NUM
eurjchem-638	81	3	0.093603	0.093603	NUM
eurjchem-638	81	4	0.094547	0.094547	NUM
eurjchem-638	81	5	ts3(hn3‐hn1	ts3(hn3‐hn1	NOUN
eurjchem-638	81	6	)	)	PUNCT
eurjchem-638	81	7	‐738.429890	‐738.429890	VERB
eurjchem-638	81	8	‐738.4528700	‐738.4528700	NOUN
eurjchem-638	81	9	0.085855	0.085855	NUM
eurjchem-638	81	10	0.093033	0.093033	NUM
eurjchem-638	81	11	0.093977	0.093977	NUM
eurjchem-638	81	12	ts4(hn1‐1a‐hn1	ts4(hn1‐1a‐hn1	NOUN
eurjchem-638	81	13	)	)	PUNCT
eurjchem-638	81	14	‐738.508102	‐738.508102	PROPN
eurjchem-638	81	15	‐738.5318740	‐738.5318740	VERB
eurjchem-638	81	16	0.086092	0.086092	NUM
eurjchem-638	81	17	0.093253	0.093253	NUM
eurjchem-638	81	18	0.094197	0.094197	NUM
eurjchem-638	81	19	ts5(hn1‐2a‐hn1	ts5(hn1‐2a‐hn1	NUM
eurjchem-638	81	20	)	)	PUNCT
eurjchem-638	81	21	‐738.468998	‐738.468998	PROPN
eurjchem-638	81	22	‐738.4928810	‐738.4928810	VERB
eurjchem-638	81	23	0.086879	0.086879	NUM
eurjchem-638	81	24	0.094083	0.094083	NUM
eurjchem-638	81	25	0.095027	0.095027	NUM
eurjchem-638	81	26	ts6(hn1‐3a‐hn1	ts6(hn1‐3a‐hn1	NOUN
eurjchem-638	81	27	)	)	PUNCT
eurjchem-638	81	28	‐738.497638	‐738.497638	NOUN
eurjchem-638	81	29	‐738.5211670	‐738.5211670	ADP
eurjchem-638	81	30	0.086966	0.086966	NUM
eurjchem-638	81	31	0.094222	0.094222	NUM
eurjchem-638	81	32	0.095167	0.095167	NUM
eurjchem-638	81	33	table	table	NOUN
eurjchem-638	81	34	3	3	NUM
eurjchem-638	81	35	.	.	PUNCT
eurjchem-638	82	1	the	the	DET
eurjchem-638	82	2	total	total	ADJ
eurjchem-638	82	3	energies	energy	NOUN
eurjchem-638	82	4	in	in	ADP
eurjchem-638	82	5	atomic	atomic	ADJ
eurjchem-638	82	6	units	unit	NOUN
eurjchem-638	82	7	at	at	ADP
eurjchem-638	82	8	b3lyp/6‐311+g(d	b3lyp/6‐311+g(d	PROPN
eurjchem-638	82	9	,	,	PUNCT
eurjchem-638	82	10	p	p	NOUN
eurjchem-638	82	11	)	)	PUNCT
eurjchem-638	82	12	(	(	PUNCT
eurjchem-638	82	13	e1	e1	NOUN
eurjchem-638	82	14	)	)	PUNCT
eurjchem-638	82	15	b3lyp/6‐311+g(2df,2p)//6‐311+g(d	b3lyp/6‐311+g(2df,2p)//6‐311+g(d	NOUN
eurjchem-638	82	16	,	,	PUNCT
eurjchem-638	82	17	p	p	NOUN
eurjchem-638	82	18	)	)	PUNCT
eurjchem-638	82	19	(	(	PUNCT
eurjchem-638	82	20	e2	e2	PROPN
eurjchem-638	82	21	)	)	PUNCT
eurjchem-638	82	22	,	,	PUNCT
eurjchem-638	82	23	zero‐point	zero‐point	VERB
eurjchem-638	82	24	energy	energy	NOUN
eurjchem-638	82	25	(	(	PUNCT
eurjchem-638	82	26	zpe	zpe	PROPN
eurjchem-638	82	27	)	)	PUNCT
eurjchem-638	82	28	,	,	PUNCT
eurjchem-638	82	29	thermal	thermal	ADJ
eurjchem-638	82	30	correction	correction	NOUN
eurjchem-638	82	31	to	to	ADP
eurjchem-638	82	32	energy	energy	NOUN
eurjchem-638	82	33	(	(	PUNCT
eurjchem-638	82	34	tce	tce	PROPN
eurjchem-638	82	35	)	)	PUNCT
eurjchem-638	82	36	,	,	PUNCT
eurjchem-638	82	37	thermal	thermal	ADJ
eurjchem-638	82	38	correction	correction	NOUN
eurjchem-638	82	39	to	to	PART
eurjchem-638	82	40	enthalpy	enthalpy	VERB
eurjchem-638	82	41	(	(	PUNCT
eurjchem-638	82	42	tch	tch	PROPN
eurjchem-638	82	43	)	)	PUNCT
eurjchem-638	82	44	of	of	ADP
eurjchem-638	82	45	the	the	DET
eurjchem-638	82	46	2o4s	2o4s	NUM
eurjchem-638	82	47	molecule	molecule	NOUN
eurjchem-638	82	48	.	.	PUNCT
eurjchem-638	83	1	all	all	DET
eurjchem-638	83	2	values	value	NOUN
eurjchem-638	83	3	are	be	AUX
eurjchem-638	83	4	in	in	ADP
eurjchem-638	83	5	hartree	hartree	NOUN
eurjchem-638	83	6	.	.	PUNCT
eurjchem-638	84	1	species	species	NOUN
eurjchem-638	84	2	e1	e1	PROPN
eurjchem-638	84	3	e2	e2	PROPN
eurjchem-638	84	4	zpe	zpe	PROPN
eurjchem-638	84	5	tce	tce	PROPN
eurjchem-638	84	6	tch	tch	PROPN
eurjchem-638	84	7	neutral	neutral	PROPN
eurjchem-638	84	8	‐739.116632	‐739.116632	PROPN
eurjchem-638	84	9	‐739.14118	‐739.14118	PROPN
eurjchem-638	84	10	0.105908	0.105908	NUM
eurjchem-638	84	11	0.113659	0.113659	NUM
eurjchem-638	84	12	0.114603	0.114603	NUM
eurjchem-638	84	13	hn1	hn1	NOUN
eurjchem-638	84	14	‐738.563080	‐738.563080	NOUN
eurjchem-638	84	15	‐738.58637	‐738.58637	VERB
eurjchem-638	84	16	0.092365	0.092365	NUM
eurjchem-638	84	17	0.099641	0.099641	NUM
eurjchem-638	84	18	0.100585	0.100585	NUM
eurjchem-638	84	19	hn3	hn3	PROPN
eurjchem-638	84	20	‐738.571030	‐738.571030	NUM
eurjchem-638	84	21	‐738.59434	‐738.59434	NOUN
eurjchem-638	84	22	0.092729	0.092729	NUM
eurjchem-638	84	23	0.099982	0.099982	NUM
eurjchem-638	84	24	0.100927	0.100927	NUM
eurjchem-638	84	25	1a‐hn1	1a‐hn1	NUM
eurjchem-638	84	26	‐738.547970	‐738.547970	NOUN
eurjchem-638	84	27	‐738.57128	‐738.57128	PROPN
eurjchem-638	84	28	0.092828	0.092828	NUM
eurjchem-638	84	29	0.100061	0.100061	NUM
eurjchem-638	84	30	0.101006	0.101006	NUM
eurjchem-638	84	31	1b‐hn1	1b‐hn1	NUM
eurjchem-638	84	32	‐738.546550	‐738.546550	PROPN
eurjchem-638	84	33	‐738.56984	‐738.56984	PROPN
eurjchem-638	84	34	0.092827	0.092827	NUM
eurjchem-638	84	35	0.100042	0.100042	NUM
eurjchem-638	84	36	0.100986	0.100986	NUM
eurjchem-638	84	37	2a‐hn1	2a‐hn1	NUM
eurjchem-638	84	38	‐738.520230	‐738.520230	NUM
eurjchem-638	84	39	‐738.54435	‐738.54435	NUM
eurjchem-638	85	1	0.087893	0.087893	NUM
eurjchem-638	85	2	0.095661	0.095661	NUM
eurjchem-638	85	3	0.096605	0.096605	NUM
eurjchem-638	85	4	2b‐hn1	2b‐hn1	NUM
eurjchem-638	85	5	‐738.519030	‐738.519030	PROPN
eurjchem-638	85	6	‐738.54371	‐738.54371	PROPN
eurjchem-638	85	7	0.087785	0.087785	NUM
eurjchem-638	85	8	0.095610	0.095610	NUM
eurjchem-638	85	9	0.096555	0.096555	NUM
eurjchem-638	85	10	3a‐hn1	3a‐hn1	NUM
eurjchem-638	85	11	‐738.536200	‐738.536200	NUM
eurjchem-638	85	12	‐738.56278	‐738.56278	NUM
eurjchem-638	85	13	0.088196	0.088196	NUM
eurjchem-638	85	14	0.096198	0.096198	NUM
eurjchem-638	85	15	0.097142	0.097142	NUM
eurjchem-638	85	16	3b‐hn1	3b‐hn1	NUM
eurjchem-638	85	17	‐738.536200	‐738.536200	PROPN
eurjchem-638	85	18	‐738.56278	‐738.56278	PROPN
eurjchem-638	85	19	0.088198	0.088198	NUM
eurjchem-638	85	20	0.096198	0.096198	NUM
eurjchem-638	85	21	0.097142	0.097142	NUM
eurjchem-638	85	22	4a‐hn3	4a‐hn3	NUM
eurjchem-638	85	23	‐738.547970	‐738.547970	NOUN
eurjchem-638	85	24	‐738.57128	‐738.57128	PROPN
eurjchem-638	85	25	0.092827	0.092827	NUM
eurjchem-638	85	26	0.100060	0.100060	NUM
eurjchem-638	85	27	0.101004	0.101004	NUM
eurjchem-638	85	28	4b‐hn3	4b‐hn3	NUM
eurjchem-638	85	29	‐738.546550	‐738.546550	PROPN
eurjchem-638	85	30	‐738.56984	‐738.56984	PROPN
eurjchem-638	85	31	0.092833	0.092833	NUM
eurjchem-638	85	32	0.100047	0.100047	NUM
eurjchem-638	85	33	0.100991	0.100991	NUM
eurjchem-638	85	34	5a‐hn3	5a‐hn3	NUM
eurjchem-638	85	35	‐738.531590	‐738.531590	PROPN
eurjchem-638	85	36	‐738.55775	‐738.55775	PROPN
eurjchem-638	85	37	0.087723	0.087723	NUM
eurjchem-638	85	38	0.096006	0.096006	NUM
eurjchem-638	85	39	0.096950	0.096950	NUM
eurjchem-638	85	40	5b‐hn3	5b‐hn3	NUM
eurjchem-638	85	41	‐738.531590	‐738.531590	PROPN
eurjchem-638	85	42	‐738.55775	‐738.55775	PROPN
eurjchem-638	85	43	0.087722	0.087722	NUM
eurjchem-638	85	44	0.096006	0.096006	NUM
eurjchem-638	85	45	0.096950	0.096950	NUM
eurjchem-638	85	46	ts1(hn3‐4a‐hn3	ts1(hn3‐4a‐hn3	NOUN
eurjchem-638	85	47	)	)	PUNCT
eurjchem-638	85	48	‐738.489180	‐738.489180	PROPN
eurjchem-638	85	49	‐738.51285	‐738.51285	NUM
eurjchem-638	85	50	0.087067	0.087067	NUM
eurjchem-638	85	51	0.094276	0.094276	NUM
eurjchem-638	85	52	0.095220	0.095220	NUM
eurjchem-638	85	53	ts2(hn3‐5a‐hn3	ts2(hn3‐5a‐hn3	SYM
eurjchem-638	85	54	)	)	PUNCT
eurjchem-638	85	55	‐738.475280	‐738.475280	PROPN
eurjchem-638	85	56	‐738.49936	‐738.49936	PROPN
eurjchem-638	85	57	0.085157	0.085157	NUM
eurjchem-638	85	58	0.092605	0.092605	NUM
eurjchem-638	85	59	0.093550	0.093550	NUM
eurjchem-638	85	60	ts3(hn3‐hn1	ts3(hn3‐hn1	NUM
eurjchem-638	85	61	)	)	PUNCT
eurjchem-638	86	1	‐738.440200	‐738.440200	PROPN
eurjchem-638	86	2	‐738.46296	‐738.46296	ADP
eurjchem-638	86	3	0.086364	0.086364	NUM
eurjchem-638	86	4	0.093462	0.093462	NUM
eurjchem-638	86	5	0.094406	0.094406	NUM
eurjchem-638	86	6	ts4(hn1‐1a‐hn1	ts4(hn1‐1a‐hn1	NOUN
eurjchem-638	86	7	)	)	PUNCT
eurjchem-638	86	8	‐738.494780	‐738.494780	NOUN
eurjchem-638	86	9	‐738.51836	‐738.51836	PROPN
eurjchem-638	86	10	0.087459	0.087459	NUM
eurjchem-638	86	11	0.094493	0.094493	NUM
eurjchem-638	86	12	0.095437	0.095437	NUM
eurjchem-638	86	13	ts5(hn1‐2a‐hn1	ts5(hn1‐2a‐hn1	NUM
eurjchem-638	86	14	)	)	PUNCT
eurjchem-638	86	15	‐738.483310	‐738.483310	PROPN
eurjchem-638	86	16	‐738.50714	‐738.50714	NUM
eurjchem-638	86	17	0.085454	0.085454	NUM
eurjchem-638	86	18	0.092705	0.092705	NUM
eurjchem-638	86	19	0.093650	0.093650	NUM
eurjchem-638	86	20	ts6(hn1‐3a‐hn1	ts6(hn1‐3a‐hn1	NOUN
eurjchem-638	86	21	)	)	PUNCT
eurjchem-638	86	22	‐738.513760	‐738.513760	PROPN
eurjchem-638	86	23	‐738.53725	‐738.53725	NUM
eurjchem-638	86	24	0.087958	0.087958	NUM
eurjchem-638	86	25	0.095125	0.095125	NUM
eurjchem-638	86	26	0.096070	0.096070	NUM
eurjchem-638	86	27	3.1	3.1	NUM
eurjchem-638	86	28	.	.	PUNCT
eurjchem-638	86	29	relative	relative	ADJ
eurjchem-638	86	30	stabilities	stability	NOUN
eurjchem-638	86	31	and	and	CCONJ
eurjchem-638	86	32	catalytic	catalytic	ADJ
eurjchem-638	86	33	effects	effect	NOUN
eurjchem-638	86	34	of	of	ADP
eurjchem-638	86	35	deprotonation	deprotonation	NOUN
eurjchem-638	86	36	process	process	NOUN
eurjchem-638	86	37	as	as	SCONJ
eurjchem-638	86	38	mentioned	mention	VERB
eurjchem-638	86	39	above	above	ADV
eurjchem-638	86	40	,	,	PUNCT
eurjchem-638	86	41	oxo‐	oxo‐	PROPN
eurjchem-638	86	42	and	and	CCONJ
eurjchem-638	86	43	thiohydantoin	thiohydantoin	VERB
eurjchem-638	86	44	derivatives	derivative	NOUN
eurjchem-638	86	45	present	present	VERB
eurjchem-638	86	46	different	different	ADJ
eurjchem-638	86	47	tautomers	tautomer	NOUN
eurjchem-638	86	48	that	that	PRON
eurjchem-638	86	49	can	can	AUX
eurjchem-638	86	50	be	be	AUX
eurjchem-638	86	51	generated	generate	VERB
eurjchem-638	86	52	through	through	ADP
eurjchem-638	86	53	appropriate	appropriate	ADJ
eurjchem-638	86	54	hydrogen	hydrogen	NOUN
eurjchem-638	86	55	shifts	shift	NOUN
eurjchem-638	86	56	.	.	PUNCT
eurjchem-638	87	1	therefore	therefore	ADV
eurjchem-638	87	2	,	,	PUNCT
eurjchem-638	87	3	in	in	ADP
eurjchem-638	87	4	order	order	NOUN
eurjchem-638	87	5	to	to	PART
eurjchem-638	87	6	rationalize	rationalize	VERB
eurjchem-638	87	7	their	their	PRON
eurjchem-638	87	8	intrinsic	intrinsic	ADJ
eurjchem-638	87	9	reactivity	reactivity	NOUN
eurjchem-638	87	10	,	,	PUNCT
eurjchem-638	87	11	we	we	PRON
eurjchem-638	87	12	must	must	AUX
eurjchem-638	87	13	establish	establish	VERB
eurjchem-638	87	14	which	which	DET
eurjchem-638	87	15	tautomer	tautomer	NOUN
eurjchem-638	87	16	is	be	AUX
eurjchem-638	87	17	predominant	predominant	ADJ
eurjchem-638	87	18	in	in	ADP
eurjchem-638	87	19	the	the	DET
eurjchem-638	87	20	gas	gas	NOUN
eurjchem-638	87	21	phase	phase	NOUN
eurjchem-638	87	22	.	.	PUNCT
eurjchem-638	88	1	recently	recently	ADV
eurjchem-638	88	2	,	,	PUNCT
eurjchem-638	88	3	we	we	PRON
eurjchem-638	88	4	have	have	AUX
eurjchem-638	88	5	shown	show	VERB
eurjchem-638	88	6	,	,	PUNCT
eurjchem-638	88	7	in	in	ADP
eurjchem-638	88	8	neutral	neutral	ADJ
eurjchem-638	88	9	[	[	X
eurjchem-638	88	10	17	17	NUM
eurjchem-638	88	11	]	]	PUNCT
eurjchem-638	88	12	and	and	CCONJ
eurjchem-638	88	13	protonated	protonate	VERB
eurjchem-638	88	14	[	[	PUNCT
eurjchem-638	88	15	18	18	NUM
eurjchem-638	88	16	]	]	SYM
eurjchem-638	88	17	molecules	molecule	NOUN
eurjchem-638	88	18	,	,	PUNCT
eurjchem-638	88	19	that	that	SCONJ
eurjchem-638	88	20	the	the	DET
eurjchem-638	88	21	dioxo	dioxo	NOUN
eurjchem-638	88	22	tautomers	tautomer	NOUN
eurjchem-638	88	23	in	in	ADP
eurjchem-638	88	24	the	the	DET
eurjchem-638	88	25	case	case	NOUN
eurjchem-638	88	26	of	of	ADP
eurjchem-638	88	27	2,4‐dioxohydantoin	2,4‐dioxohydantoin	NUM
eurjchem-638	88	28	and	and	CCONJ
eurjchem-638	88	29	the	the	DET
eurjchem-638	88	30	oxothione	oxothione	NOUN
eurjchem-638	88	31	or	or	CCONJ
eurjchem-638	88	32	the	the	DET
eurjchem-638	88	33	dithione	dithione	NOUN
eurjchem-638	88	34	tautomer	tautomer	NOUN
eurjchem-638	88	35	in	in	ADP
eurjchem-638	88	36	the	the	DET
eurjchem-638	88	37	case	case	NOUN
eurjchem-638	88	38	of	of	ADP
eurjchem-638	88	39	thiohydantoin	thiohydantoin	NOUN
eurjchem-638	88	40	are	be	AUX
eurjchem-638	88	41	the	the	DET
eurjchem-638	88	42	most	most	ADV
eurjchem-638	88	43	stable	stable	ADJ
eurjchem-638	88	44	.	.	PUNCT
eurjchem-638	89	1	it	it	PRON
eurjchem-638	89	2	was	be	AUX
eurjchem-638	89	3	also	also	ADV
eurjchem-638	89	4	found	find	VERB
eurjchem-638	89	5	that	that	SCONJ
eurjchem-638	89	6	the	the	DET
eurjchem-638	89	7	energy	energy	NOUN
eurjchem-638	89	8	barriers	barrier	NOUN
eurjchem-638	89	9	connecting	connect	VERB
eurjchem-638	89	10	different	different	ADJ
eurjchem-638	89	11	neutral	neutral	ADJ
eurjchem-638	89	12	tautomers	tautomer	NOUN
eurjchem-638	89	13	are	be	AUX
eurjchem-638	89	14	very	very	ADV
eurjchem-638	89	15	high	high	ADJ
eurjchem-638	89	16	.	.	PUNCT
eurjchem-638	90	1	therefore	therefore	ADV
eurjchem-638	90	2	,	,	PUNCT
eurjchem-638	90	3	the	the	DET
eurjchem-638	90	4	aforementioned	aforementioned	ADJ
eurjchem-638	90	5	tautomers	tautomer	NOUN
eurjchem-638	90	6	,	,	PUNCT
eurjchem-638	90	7	if	if	SCONJ
eurjchem-638	90	8	the	the	DET
eurjchem-638	90	9	molecule	molecule	NOUN
eurjchem-638	90	10	is	be	AUX
eurjchem-638	90	11	not	not	PART
eurjchem-638	90	12	excited	excited	ADJ
eurjchem-638	90	13	,	,	PUNCT
eurjchem-638	90	14	will	will	AUX
eurjchem-638	90	15	be	be	AUX
eurjchem-638	90	16	the	the	DET
eurjchem-638	90	17	only	only	ADJ
eurjchem-638	90	18	ones	one	NOUN
eurjchem-638	90	19	present	present	ADJ
eurjchem-638	90	20	in	in	ADP
eurjchem-638	90	21	the	the	DET
eurjchem-638	90	22	gas	gas	NOUN
eurjchem-638	90	23	phase	phase	NOUN
eurjchem-638	90	24	.	.	PUNCT
eurjchem-638	91	1	our	our	PRON
eurjchem-638	91	2	first	first	ADJ
eurjchem-638	91	3	result	result	NOUN
eurjchem-638	91	4	,	,	PUNCT
eurjchem-638	91	5	to	to	PART
eurjchem-638	91	6	be	be	AUX
eurjchem-638	91	7	noted	note	VERB
eurjchem-638	91	8	,	,	PUNCT
eurjchem-638	91	9	deduced	deduce	VERB
eurjchem-638	91	10	from	from	ADP
eurjchem-638	91	11	the	the	DET
eurjchem-638	91	12	relative	relative	ADJ
eurjchem-638	91	13	energy	energy	NOUN
eurjchem-638	91	14	calculations	calculation	NOUN
eurjchem-638	91	15	listed	list	VERB
eurjchem-638	91	16	in	in	ADP
eurjchem-638	91	17	table	table	NOUN
eurjchem-638	91	18	5	5	NUM
eurjchem-638	91	19	and	and	CCONJ
eurjchem-638	91	20	shown	show	VERB
eurjchem-638	91	21	in	in	ADP
eurjchem-638	91	22	figure	figure	NOUN
eurjchem-638	91	23	1	1	NUM
eurjchem-638	91	24	,	,	PUNCT
eurjchem-638	91	25	is	be	AUX
eurjchem-638	91	26	that	that	SCONJ
eurjchem-638	91	27	in	in	ADP
eurjchem-638	91	28	general	general	ADJ
eurjchem-638	91	29	,	,	PUNCT
eurjchem-638	91	30	in	in	ADP
eurjchem-638	91	31	all	all	DET
eurjchem-638	91	32	cases	case	NOUN
eurjchem-638	91	33	,	,	PUNCT
eurjchem-638	91	34	the	the	DET
eurjchem-638	91	35	most	most	ADV
eurjchem-638	91	36	stable	stable	ADJ
eurjchem-638	91	37	deprotonated	deprotonated	ADJ
eurjchem-638	91	38	structure	structure	NOUN
eurjchem-638	91	39	corresponds	correspond	VERB
eurjchem-638	91	40	to	to	ADP
eurjchem-638	91	41	the	the	DET
eurjchem-638	91	42	anion	anion	NOUN
eurjchem-638	91	43	hn3	hn3	PROPN
eurjchem-638	91	44	,	,	PUNCT
eurjchem-638	91	45	which	which	PRON
eurjchem-638	91	46	produced	produce	VERB
eurjchem-638	91	47	by	by	ADP
eurjchem-638	91	48	the	the	DET
eurjchem-638	91	49	direct	direct	ADJ
eurjchem-638	91	50	elimination	elimination	NOUN
eurjchem-638	91	51	of	of	ADP
eurjchem-638	91	52	the	the	DET
eurjchem-638	91	53	imide	imide	ADJ
eurjchem-638	91	54	proton	proton	NOUN
eurjchem-638	92	1	n3‐h	n3‐h	INTJ
eurjchem-638	92	2	.	.	PUNCT
eurjchem-638	93	1	safi	safi	PROPN
eurjchem-638	93	2	/	/	SYM
eurjchem-638	93	3	european	european	PROPN
eurjchem-638	93	4	journal	journal	PROPN
eurjchem-638	93	5	of	of	ADP
eurjchem-638	93	6	chemistry	chemistry	NOUN
eurjchem-638	93	7	3	3	NUM
eurjchem-638	93	8	(	(	PUNCT
eurjchem-638	93	9	3	3	NUM
eurjchem-638	93	10	)	)	PUNCT
eurjchem-638	93	11	(	(	PUNCT
eurjchem-638	93	12	2012	2012	NUM
eurjchem-638	93	13	)	)	PUNCT
eurjchem-638	94	1	348‐355	348‐355	NUM
eurjchem-638	94	2	351	351	NUM
eurjchem-638	94	3	table	table	NOUN
eurjchem-638	94	4	4	4	NUM
eurjchem-638	94	5	.	.	PUNCT
eurjchem-638	95	1	the	the	DET
eurjchem-638	95	2	total	total	ADJ
eurjchem-638	95	3	energies	energy	NOUN
eurjchem-638	95	4	in	in	ADP
eurjchem-638	95	5	atomic	atomic	ADJ
eurjchem-638	95	6	units	unit	NOUN
eurjchem-638	95	7	at	at	ADP
eurjchem-638	95	8	b3lyp/6‐311+g(d	b3lyp/6‐311+g(d	PROPN
eurjchem-638	95	9	,	,	PUNCT
eurjchem-638	95	10	p	p	NOUN
eurjchem-638	95	11	)	)	PUNCT
eurjchem-638	95	12	(	(	PUNCT
eurjchem-638	95	13	e1	e1	NOUN
eurjchem-638	95	14	)	)	PUNCT
eurjchem-638	95	15	b3lyp/6‐311+g(2df,2p)//6‐311+g(d	b3lyp/6‐311+g(2df,2p)//6‐311+g(d	NOUN
eurjchem-638	95	16	,	,	PUNCT
eurjchem-638	95	17	p	p	NOUN
eurjchem-638	95	18	)	)	PUNCT
eurjchem-638	95	19	(	(	PUNCT
eurjchem-638	95	20	e2	e2	PROPN
eurjchem-638	95	21	)	)	PUNCT
eurjchem-638	95	22	,	,	PUNCT
eurjchem-638	95	23	zero‐point	zero‐point	VERB
eurjchem-638	95	24	energy	energy	NOUN
eurjchem-638	95	25	(	(	PUNCT
eurjchem-638	95	26	zpe	zpe	PROPN
eurjchem-638	95	27	)	)	PUNCT
eurjchem-638	95	28	,	,	PUNCT
eurjchem-638	95	29	thermal	thermal	ADJ
eurjchem-638	95	30	correction	correction	NOUN
eurjchem-638	95	31	to	to	ADP
eurjchem-638	95	32	energy	energy	NOUN
eurjchem-638	95	33	(	(	PUNCT
eurjchem-638	95	34	tce	tce	PROPN
eurjchem-638	95	35	)	)	PUNCT
eurjchem-638	95	36	,	,	PUNCT
eurjchem-638	95	37	thermal	thermal	ADJ
eurjchem-638	95	38	correction	correction	NOUN
eurjchem-638	95	39	to	to	PART
eurjchem-638	95	40	enthalpy	enthalpy	VERB
eurjchem-638	95	41	(	(	PUNCT
eurjchem-638	95	42	tch	tch	PROPN
eurjchem-638	95	43	)	)	PUNCT
eurjchem-638	95	44	of	of	ADP
eurjchem-638	95	45	the	the	DET
eurjchem-638	95	46	2s4s	2s4s	NOUN
eurjchem-638	95	47	molecule	molecule	NOUN
eurjchem-638	95	48	.	.	PUNCT
eurjchem-638	96	1	all	all	DET
eurjchem-638	96	2	values	value	NOUN
eurjchem-638	96	3	are	be	AUX
eurjchem-638	96	4	in	in	ADP
eurjchem-638	96	5	hartree	hartree	NOUN
eurjchem-638	96	6	.	.	PUNCT
eurjchem-638	97	1	species	species	NOUN
eurjchem-638	97	2	e1	e1	PROPN
eurjchem-638	97	3	e2	e2	PROPN
eurjchem-638	97	4	zpe	zpe	PROPN
eurjchem-638	97	5	tce	tce	PROPN
eurjchem-638	97	6	tch	tch	PROPN
eurjchem-638	97	7	neutral	neutral	ADJ
eurjchem-638	97	8	‐1062.071259	‐1062.071259	NOUN
eurjchem-638	97	9	‐1062.096568	‐1062.096568	PROPN
eurjchem-638	97	10	0.103742	0.103742	NUM
eurjchem-638	97	11	0.111765	0.111765	NUM
eurjchem-638	97	12	0.112709	0.112709	NUM
eurjchem-638	97	13	hn1	hn1	NOUN
eurjchem-638	98	1	‐1061.531903	‐1061.531903	NOUN
eurjchem-638	98	2	‐1061.555677	‐1061.555677	PROPN
eurjchem-638	99	1	0.090629	0.090629	NUM
eurjchem-638	99	2	0.098273	0.098273	NUM
eurjchem-638	99	3	0.099217	0.099217	NUM
eurjchem-638	99	4	hn3	hn3	NOUN
eurjchem-638	99	5	‐1061.532566	‐1061.532566	PUNCT
eurjchem-638	100	1	‐1061.556352	‐1061.556352	ADJ
eurjchem-638	100	2	0.090253	0.090253	NUM
eurjchem-638	100	3	0.098049	0.098049	NUM
eurjchem-638	100	4	0.098993	0.098993	NUM
eurjchem-638	100	5	1a‐hn1	1a‐hn1	NUM
eurjchem-638	100	6	‐1061.509142	‐1061.509142	NOUN
eurjchem-638	100	7	‐1061.533454	‐1061.533454	NOUN
eurjchem-638	100	8	0.086779	0.086779	NUM
eurjchem-638	100	9	0.094816	0.094816	NUM
eurjchem-638	100	10	0.095760	0.095760	NUM
eurjchem-638	100	11	1b‐hn1	1b‐hn1	NUM
eurjchem-638	100	12	‐1061.508605	‐1061.508605	NOUN
eurjchem-638	100	13	‐1061.532977	‐1061.532977	X
eurjchem-638	100	14	0.086891	0.086891	NUM
eurjchem-638	100	15	0.094854	0.094854	NUM
eurjchem-638	100	16	0.095798	0.095798	NUM
eurjchem-638	100	17	2a‐hn1	2a‐hn1	NUM
eurjchem-638	100	18	‐1061.487869	‐1061.487869	SYM
eurjchem-638	100	19	‐1061.512225	‐1061.512225	PUNCT
eurjchem-638	100	20	0.086167	0.086167	NUM
eurjchem-638	100	21	0.094254	0.094254	NUM
eurjchem-638	100	22	0.095198	0.095198	NUM
eurjchem-638	100	23	2b‐hn1	2b‐hn1	NUM
eurjchem-638	100	24	‐1061.486115	‐1061.486115	NOUN
eurjchem-638	100	25	‐1061.511082	‐1061.511082	X
eurjchem-638	100	26	0.085957	0.085957	NUM
eurjchem-638	100	27	0.094164	0.094164	NUM
eurjchem-638	100	28	0.095108	0.095108	NUM
eurjchem-638	100	29	3a‐hn1	3a‐hn1	NUM
eurjchem-638	100	30	‐1061.512344	‐1061.512344	NOUN
eurjchem-638	100	31	‐1061.539316	‐1061.539316	PUNCT
eurjchem-638	100	32	0.086580	0.086580	NUM
eurjchem-638	100	33	0.095051	0.095051	NUM
eurjchem-638	100	34	0.095996	0.095996	NUM
eurjchem-638	100	35	3b‐hn1	3b‐hn1	NUM
eurjchem-638	100	36	‐1061.512344	‐1061.512344	NOUN
eurjchem-638	100	37	‐1061.539315	‐1061.539315	ADP
eurjchem-638	100	38	0.086580	0.086580	NUM
eurjchem-638	100	39	0.095052	0.095052	NUM
eurjchem-638	100	40	0.095996	0.095996	NUM
eurjchem-638	100	41	4a‐hn3	4a‐hn3	NUM
eurjchem-638	100	42	‐1061.509142	‐1061.509142	NUM
eurjchem-638	100	43	‐1061.533455	‐1061.533455	X
eurjchem-638	100	44	0.086779	0.086779	NUM
eurjchem-638	100	45	0.094817	0.094817	NUM
eurjchem-638	100	46	0.095761	0.095761	NUM
eurjchem-638	100	47	4b‐hn3	4b‐hn3	NUM
eurjchem-638	100	48	‐1061.508605	‐1061.508605	NOUN
eurjchem-638	100	49	‐1061.532976	‐1061.532976	NOUN
eurjchem-638	100	50	0.086891	0.086891	NUM
eurjchem-638	100	51	0.094854	0.094854	NUM
eurjchem-638	100	52	0.095798	0.095798	NUM
eurjchem-638	100	53	5a‐hn3	5a‐hn3	NUM
eurjchem-638	100	54	‐1061.509724	‐1061.509724	ADP
eurjchem-638	100	55	‐1061.536140	‐1061.536140	PROPN
eurjchem-638	100	56	0.086579	0.086579	NUM
eurjchem-638	100	57	0.095083	0.095083	NUM
eurjchem-638	100	58	0.096027	0.096027	NUM
eurjchem-638	100	59	5b‐hn3	5b‐hn3	NUM
eurjchem-638	100	60	‐1061.509724	‐1061.509724	ADP
eurjchem-638	100	61	‐1061.536139	‐1061.536139	NUM
eurjchem-638	100	62	0.086582	0.086582	NUM
eurjchem-638	100	63	0.095083	0.095083	NUM
eurjchem-638	100	64	0.096027	0.096027	NUM
eurjchem-638	100	65	ts1(hn3‐4a‐hn3	ts1(hn3‐4a‐hn3	PROPN
eurjchem-638	100	66	)	)	PUNCT
eurjchem-638	101	1	‐1061.466864	‐1061.466864	NOUN
eurjchem-638	102	1	‐1061.490962	‐1061.490962	NOUN
eurjchem-638	102	2	0.083851	0.083851	NUM
eurjchem-638	102	3	0.091416	0.091416	NUM
eurjchem-638	102	4	0.092360	0.092360	NUM
eurjchem-638	102	5	ts2(hn3‐5a‐hn3	ts2(hn3‐5a‐hn3	PROPN
eurjchem-638	102	6	)	)	PUNCT
eurjchem-638	102	7	‐1061.441384	‐1061.441384	X
eurjchem-638	102	8	‐1061.465937	‐1061.465937	VERB
eurjchem-638	102	9	0.083376	0.083376	NOUN
eurjchem-638	102	10	0.091127	0.091127	NUM
eurjchem-638	102	11	0.092071	0.092071	NUM
eurjchem-638	102	12	ts3(hn3‐hn1	ts3(hn3‐hn1	NUM
eurjchem-638	102	13	)	)	PUNCT
eurjchem-638	102	14	‐1061.393450	‐1061.393450	PUNCT
eurjchem-638	102	15	‐1061.416640	‐1061.416640	ADJ
eurjchem-638	102	16	0.083356	0.083356	NUM
eurjchem-638	102	17	0.090950	0.090950	NUM
eurjchem-638	102	18	0.091894	0.091894	NUM
eurjchem-638	102	19	ts4(hn1‐1a‐hn1	ts4(hn1‐1a‐hn1	NOUN
eurjchem-638	102	20	)	)	PUNCT
eurjchem-638	102	21	‐1061.474460	‐1061.474460	VERB
eurjchem-638	103	1	‐1061.498560	‐1061.498560	PUNCT
eurjchem-638	103	2	0.084123	0.084123	NUM
eurjchem-638	103	3	0.091620	0.091620	NUM
eurjchem-638	103	4	0.092564	0.092564	NUM
eurjchem-638	103	5	ts5(hn1‐2a‐hn1	ts5(hn1‐2a‐hn1	NUM
eurjchem-638	103	6	)	)	PUNCT
eurjchem-638	103	7	‐1061.452251	‐1061.452251	NOUN
eurjchem-638	103	8	‐1061.477171	‐1061.477171	ADV
eurjchem-638	103	9	0.084003	0.084003	NUM
eurjchem-638	103	10	0.092031	0.092031	NUM
eurjchem-638	103	11	0.092975	0.092975	NUM
eurjchem-638	103	12	ts6(hn1‐3a‐hn1	ts6(hn1‐3a‐hn1	NOUN
eurjchem-638	103	13	)	)	PUNCT
eurjchem-638	103	14	‐1061.452251	‐1061.452251	PUNCT
eurjchem-638	104	1	‐1061.477171	‐1061.477171	ADV
eurjchem-638	104	2	0.084003	0.084003	NUM
eurjchem-638	104	3	0.092031	0.092031	NUM
eurjchem-638	104	4	0.092975	0.092975	NUM
eurjchem-638	104	5	table	table	NOUN
eurjchem-638	104	6	5	5	NUM
eurjchem-638	104	7	.	.	PUNCT
eurjchem-638	104	8	relative	relative	ADJ
eurjchem-638	104	9	energies	energy	NOUN
eurjchem-638	104	10	and	and	CCONJ
eurjchem-638	104	11	enthalpies	enthalpy	NOUN
eurjchem-638	104	12	of	of	ADP
eurjchem-638	104	13	the	the	DET
eurjchem-638	104	14	deprotonated	deprotonated	ADJ
eurjchem-638	104	15	tautomers	tautomer	NOUN
eurjchem-638	104	16	and	and	CCONJ
eurjchem-638	104	17	rotaomers	rotaomer	NOUN
eurjchem-638	104	18	of	of	ADP
eurjchem-638	104	19	5‐methyldynatoin	5‐methyldynatoin	NUM
eurjchem-638	104	20	and	and	CCONJ
eurjchem-638	104	21	its	its	PRON
eurjchem-638	104	22	thio	thio	NOUN
eurjchem-638	104	23	derivatives	derivative	NOUN
eurjchem-638	104	24	in	in	ADP
eurjchem-638	104	25	gas	gas	NOUN
eurjchem-638	104	26	phase	phase	NOUN
eurjchem-638	104	27	.	.	PUNCT
eurjchem-638	105	1	all	all	DET
eurjchem-638	105	2	values	value	NOUN
eurjchem-638	105	3	are	be	AUX
eurjchem-638	105	4	given	give	VERB
eurjchem-638	105	5	in	in	ADP
eurjchem-638	105	6	kcal	kcal	PROPN
eurjchem-638	105	7	/	/	SYM
eurjchem-638	105	8	mol	mol	PROPN
eurjchem-638	105	9	.	.	PUNCT
eurjchem-638	106	1	species	specie	NOUN
eurjchem-638	106	2	2o4o	2o4o	NUM
eurjchem-638	107	1	2s4o	2s4o	NUM
eurjchem-638	108	1	2o4s	2o4s	NUM
eurjchem-638	108	2	2s4s	2s4s	NOUN
eurjchem-638	108	3	e	e	NOUN
eurjchem-638	108	4	h	h	NOUN
eurjchem-638	108	5	e	e	VERB
eurjchem-638	108	6	h	h	NOUN
eurjchem-638	108	7	e	e	ADJ
eurjchem-638	108	8	h	h	NOUN
eurjchem-638	108	9	e	e	VERB
eurjchem-638	108	10	h	h	NOUN
eurjchem-638	108	11	hn1	hn1	VERB
eurjchem-638	108	12	4.5	4.5	NUM
eurjchem-638	108	13	4.9	4.9	NUM
eurjchem-638	108	14	0.9	0.9	NUM
eurjchem-638	108	15	0.9	0.9	NUM
eurjchem-638	108	16	4.6	4.6	NUM
eurjchem-638	108	17	4.8	4.8	NUM
eurjchem-638	108	18	0.8	0.8	NUM
eurjchem-638	108	19	0.6	0.6	NUM
eurjchem-638	108	20	hn3	hn3	NOUN
eurjchem-638	108	21	0.0	0.0	NUM
eurjchem-638	108	22	0.0	0.0	NUM
eurjchem-638	108	23	0.0	0.0	NUM
eurjchem-638	108	24	0.0	0.0	NUM
eurjchem-638	108	25	0.0	0.0	NUM
eurjchem-638	108	26	0.0	0.0	NUM
eurjchem-638	108	27	0.0	0.0	NUM
eurjchem-638	108	28	0.0	0.0	NUM
eurjchem-638	108	29	1a‐hn1	1a‐hn1	NUM
eurjchem-638	108	30	15.8	15.8	NUM
eurjchem-638	108	31	15.8	15.8	NUM
eurjchem-638	108	32	12.5	12.5	NUM
eurjchem-638	108	33	14.8	14.8	NUM
eurjchem-638	108	34	14.6	14.6	NUM
eurjchem-638	108	35	14.5	14.5	NUM
eurjchem-638	108	36	10.2	10.2	NUM
eurjchem-638	108	37	12.4	12.4	NUM
eurjchem-638	108	38	1b‐hn1	1b‐hn1	NUM
eurjchem-638	108	39	16.3	16.3	NUM
eurjchem-638	108	40	16.3	16.3	NUM
eurjchem-638	108	41	12.6	12.6	NUM
eurjchem-638	108	42	14.9	14.9	NUM
eurjchem-638	108	43	15.5	15.5	NUM
eurjchem-638	108	44	15.4	15.4	NUM
eurjchem-638	108	45	10.6	10.6	NUM
eurjchem-638	108	46	12.7	12.7	NUM
eurjchem-638	108	47	2a‐hn1	2a‐hn1	NUM
eurjchem-638	108	48	29.3	29.3	NUM
eurjchem-638	108	49	29.9	29.9	NUM
eurjchem-638	108	50	27.1	27.1	NUM
eurjchem-638	108	51	27.4	27.4	NUM
eurjchem-638	108	52	25.7	25.7	NUM
eurjchem-638	108	53	28.7	28.7	NUM
eurjchem-638	108	54	22.8	22.8	NUM
eurjchem-638	108	55	25.4	25.4	NUM
eurjchem-638	108	56	2b‐hn1	2b‐hn1	NUM
eurjchem-638	108	57	33.1	33.1	NUM
eurjchem-638	108	58	34.0	34.0	NUM
eurjchem-638	108	59	31.5	31.5	NUM
eurjchem-638	108	60	32.1	32.1	NUM
eurjchem-638	108	61	26.0	26.0	NUM
eurjchem-638	108	62	29.1	29.1	NUM
eurjchem-638	108	63	23.4	23.4	NUM
eurjchem-638	108	64	26.0	26.0	NUM
eurjchem-638	108	65	3a‐hn1	3a‐hn1	NUM
eurjchem-638	108	66	33.1	33.1	NUM
eurjchem-638	108	67	34.2	34.2	NUM
eurjchem-638	108	68	23.9	23.9	NUM
eurjchem-638	108	69	24.7	24.7	NUM
eurjchem-638	108	70	14.7	14.7	NUM
eurjchem-638	108	71	17.5	17.5	NUM
eurjchem-638	108	72	6.6	6.6	NUM
eurjchem-638	108	73	8.9	8.9	NUM
eurjchem-638	108	74	3b‐hn1	3b‐hn1	NUM
eurjchem-638	108	75	33.1	33.1	NUM
eurjchem-638	108	76	34.2	34.2	NUM
eurjchem-638	108	77	23.9	23.9	NUM
eurjchem-638	108	78	24.7	24.7	NUM
eurjchem-638	108	79	14.7	14.7	NUM
eurjchem-638	108	80	17.5	17.5	NUM
eurjchem-638	108	81	6.6	6.6	NUM
eurjchem-638	108	82	8.9	8.9	NUM
eurjchem-638	108	83	4a‐hn3	4a‐hn3	NUM
eurjchem-638	108	84	15.8	15.8	NUM
eurjchem-638	108	85	15.8	15.8	NUM
eurjchem-638	108	86	12.5	12.5	NUM
eurjchem-638	108	87	14.8	14.8	NUM
eurjchem-638	108	88	14.6	14.6	NUM
eurjchem-638	108	89	14.5	14.5	NUM
eurjchem-638	108	90	10.2	10.2	NUM
eurjchem-638	108	91	12.4	12.4	NUM
eurjchem-638	108	92	4b‐hn3	4b‐hn3	NUM
eurjchem-638	108	93	16.3	16.3	NUM
eurjchem-638	108	94	16.3	16.3	NUM
eurjchem-638	108	95	12.6	12.6	NUM
eurjchem-638	108	96	14.9	14.9	NUM
eurjchem-638	108	97	15.5	15.5	NUM
eurjchem-638	108	98	15.4	15.4	NUM
eurjchem-638	108	99	10.6	10.6	NUM
eurjchem-638	108	100	12.7	12.7	NUM
eurjchem-638	108	101	5a‐hn3	5a‐hn3	NUM
eurjchem-638	108	102	25.5	25.5	NUM
eurjchem-638	108	103	26.3	26.3	NUM
eurjchem-638	108	104	16.6	16.6	NUM
eurjchem-638	108	105	17.2	17.2	NUM
eurjchem-638	108	106	17.4	17.4	NUM
eurjchem-638	108	107	20.5	20.5	NUM
eurjchem-638	108	108	8.6	8.6	NUM
eurjchem-638	108	109	10.9	10.9	NUM
eurjchem-638	108	110	5b‐hn3	5b‐hn3	NUM
eurjchem-638	108	111	30.5	30.5	NUM
eurjchem-638	108	112	31.6	31.6	NUM
eurjchem-638	108	113	21.7	21.7	NUM
eurjchem-638	108	114	22.7	22.7	NUM
eurjchem-638	108	115	17.4	17.4	NUM
eurjchem-638	108	116	20.5	20.5	NUM
eurjchem-638	108	117	8.6	8.6	NUM
eurjchem-638	108	118	10.9	10.9	NUM
eurjchem-638	108	119	ts1(hn3‐4a‐hn3	ts1(hn3‐4a‐hn3	NOUN
eurjchem-638	108	120	)	)	PUNCT
eurjchem-638	108	121	42.2	42.2	NUM
eurjchem-638	108	122	45.8	45.8	NUM
eurjchem-638	108	123	32.4	32.4	NUM
eurjchem-638	108	124	36.5	36.5	NUM
eurjchem-638	108	125	44.1	44.1	NUM
eurjchem-638	108	126	45.5	45.5	NUM
eurjchem-638	108	127	33.0	33.0	NUM
eurjchem-638	108	128	36.9	36.9	NUM
eurjchem-638	108	129	ts1(hn3‐5a‐hn3	ts1(hn3‐5a‐hn3	NOUN
eurjchem-638	108	130	)	)	PUNCT
eurjchem-638	108	131	63.4	63.4	NUM
eurjchem-638	108	132	67.3	67.3	NUM
eurjchem-638	108	133	63.3	63.3	NUM
eurjchem-638	108	134	67.1	67.1	NUM
eurjchem-638	108	135	50.4	50.4	NUM
eurjchem-638	108	136	55.1	55.1	NUM
eurjchem-638	108	137	48.2	48.2	NUM
eurjchem-638	108	138	52.5	52.5	NUM
eurjchem-638	108	139	ts3(hn3‐hn1	ts3(hn3‐hn1	NOUN
eurjchem-638	108	140	)	)	PUNCT
eurjchem-638	108	141	73.5	73.5	NUM
eurjchem-638	108	142	77.3	77.3	NUM
eurjchem-638	108	143	79.0	79.0	NUM
eurjchem-638	108	144	83.2	83.2	NUM
eurjchem-638	108	145	74.5	74.5	NUM
eurjchem-638	108	146	78.4	78.4	NUM
eurjchem-638	108	147	79.1	79.1	NUM
eurjchem-638	108	148	83.3	83.3	NUM
eurjchem-638	108	149	ts4(hn1‐1a‐hn1	ts4(hn1‐1a‐hn1	NOUN
eurjchem-638	108	150	)	)	PUNCT
eurjchem-638	108	151	40.9	40.9	NUM
eurjchem-638	108	152	44.3	44.3	NUM
eurjchem-638	108	153	29.7	29.7	NUM
eurjchem-638	108	154	33.7	33.7	NUM
eurjchem-638	108	155	41.1	41.1	NUM
eurjchem-638	108	156	44.3	44.3	NUM
eurjchem-638	108	157	28.3	28.3	NUM
eurjchem-638	108	158	36.7	36.7	NUM
eurjchem-638	108	159	ts5(hn1‐2a‐hn1	ts5(hn1‐2a‐hn1	NOUN
eurjchem-638	108	160	)	)	PUNCT
eurjchem-638	108	161	56.6	56.6	NUM
eurjchem-638	108	162	60.4	60.4	NUM
eurjchem-638	108	163	55.2	55.2	NUM
eurjchem-638	108	164	58.7	58.7	NUM
eurjchem-638	108	165	45.8	45.8	NUM
eurjchem-638	108	166	50.2	50.2	NUM
eurjchem-638	108	167	41.1	41.1	NUM
eurjchem-638	108	168	46.0	46.0	NUM
eurjchem-638	108	169	ts6(hn1‐3a‐hn1	ts6(hn1‐3a‐hn1	NOUN
eurjchem-638	108	170	)	)	PUNCT
eurjchem-638	108	171	68.2	68.2	NUM
eurjchem-638	108	172	72.4	72.4	NUM
eurjchem-638	108	173	37.6	37.6	NUM
eurjchem-638	108	174	41.0	41.0	NUM
eurjchem-638	108	175	29.9	29.9	NUM
eurjchem-638	108	176	32.8	32.8	NUM
eurjchem-638	108	177	28.1	28.1	NUM
eurjchem-638	108	178	35.2	35.2	NUM
eurjchem-638	108	179	in	in	ADP
eurjchem-638	108	180	fact	fact	NOUN
eurjchem-638	108	181	,	,	PUNCT
eurjchem-638	108	182	isomer	isomer	PROPN
eurjchem-638	108	183	hn3	hn3	PROPN
eurjchem-638	108	184	was	be	AUX
eurjchem-638	108	185	found	find	VERB
eurjchem-638	108	186	largely	largely	ADV
eurjchem-638	108	187	more	more	ADV
eurjchem-638	108	188	stable	stable	ADJ
eurjchem-638	108	189	in	in	ADP
eurjchem-638	108	190	the	the	DET
eurjchem-638	108	191	cases	case	NOUN
eurjchem-638	108	192	2o4o	2o4o	ADJ
eurjchem-638	108	193	and	and	CCONJ
eurjchem-638	108	194	2o4s	2o4s	NUM
eurjchem-638	108	195	than	than	ADP
eurjchem-638	108	196	isomer	isomer	ADJ
eurjchem-638	108	197	hn1	hn1	NOUN
eurjchem-638	108	198	by	by	ADP
eurjchem-638	108	199	about	about	ADV
eurjchem-638	108	200	4.5	4.5	NUM
eurjchem-638	108	201	and	and	CCONJ
eurjchem-638	108	202	4.6	4.6	NUM
eurjchem-638	108	203	kcal	kcal	NOUN
eurjchem-638	108	204	/	/	SYM
eurjchem-638	108	205	mol	mol	PROPN
eurjchem-638	108	206	,	,	PUNCT
eurjchem-638	108	207	respectively	respectively	ADV
eurjchem-638	108	208	.	.	PUNCT
eurjchem-638	109	1	while	while	SCONJ
eurjchem-638	109	2	this	this	DET
eurjchem-638	109	3	energy	energy	NOUN
eurjchem-638	109	4	gap	gap	NOUN
eurjchem-638	109	5	drops	drop	VERB
eurjchem-638	109	6	to	to	ADP
eurjchem-638	109	7	0.9	0.9	NUM
eurjchem-638	109	8	and	and	CCONJ
eurjchem-638	109	9	0.8kcal	0.8kcal	NUM
eurjchem-638	109	10	/	/	SYM
eurjchem-638	109	11	mol	mol	PROPN
eurjchem-638	109	12	,	,	PUNCT
eurjchem-638	109	13	respectively	respectively	ADV
eurjchem-638	109	14	,	,	PUNCT
eurjchem-638	109	15	in	in	ADP
eurjchem-638	109	16	the	the	DET
eurjchem-638	109	17	cases	case	NOUN
eurjchem-638	109	18	of	of	ADP
eurjchem-638	109	19	2s4o	2s4o	NOUN
eurjchem-638	109	20	and	and	CCONJ
eurjchem-638	109	21	2s4s	2s4s	NOUN
eurjchem-638	109	22	.	.	PUNCT
eurjchem-638	110	1	for	for	ADP
eurjchem-638	110	2	2o4o	2o4o	PROPN
eurjchem-638	110	3	compound	compound	NOUN
eurjchem-638	110	4	,	,	PUNCT
eurjchem-638	110	5	it	it	PRON
eurjchem-638	110	6	was	be	AUX
eurjchem-638	110	7	found	find	VERB
eurjchem-638	110	8	that	that	SCONJ
eurjchem-638	110	9	the	the	DET
eurjchem-638	110	10	relative	relative	ADJ
eurjchem-638	110	11	stability	stability	NOUN
eurjchem-638	110	12	trend	trend	NOUN
eurjchem-638	110	13	of	of	ADP
eurjchem-638	110	14	the	the	DET
eurjchem-638	110	15	most	most	ADV
eurjchem-638	110	16	stable	stable	ADJ
eurjchem-638	110	17	tautomers	tautomer	NOUN
eurjchem-638	110	18	is	be	AUX
eurjchem-638	110	19	as	as	ADV
eurjchem-638	110	20	follow	follow	VERB
eurjchem-638	110	21	:	:	PUNCT
eurjchem-638	110	22	hn3	hn3	PROPN
eurjchem-638	110	23	>	>	X
eurjchem-638	110	24	hn1	hn1	PROPN
eurjchem-638	110	25	>	>	X
eurjchem-638	110	26	1a‐hn1	1a‐hn1	NUM
eurjchem-638	110	27			SYM
eurjchem-638	110	28	4a‐hn3	4a‐hn3	NUM
eurjchem-638	110	29	>	>	X
eurjchem-638	110	30	5a‐hn3	5a‐hn3	NUM
eurjchem-638	110	31	>	>	SYM
eurjchem-638	110	32	2a‐hn1	2a‐hn1	NUM
eurjchem-638	110	33	>	>	SYM
eurjchem-638	110	34	3a‐hn1	3a‐hn1	NUM
eurjchem-638	110	35	.	.	PUNCT
eurjchem-638	111	1	it	it	PRON
eurjchem-638	111	2	was	be	AUX
eurjchem-638	111	3	also	also	ADV
eurjchem-638	111	4	found	find	VERB
eurjchem-638	111	5	that	that	SCONJ
eurjchem-638	111	6	the	the	DET
eurjchem-638	111	7	first	first	ADJ
eurjchem-638	111	8	less	less	ADV
eurjchem-638	111	9	stable	stable	ADJ
eurjchem-638	111	10	enolic	enolic	ADJ
eurjchem-638	111	11	structures	structure	NOUN
eurjchem-638	111	12	1a‐hn1	1a‐hn1	NUM
eurjchem-638	111	13	and	and	CCONJ
eurjchem-638	111	14	4a‐hn3	4a‐hn3	NUM
eurjchem-638	111	15	are	be	AUX
eurjchem-638	111	16	almost	almost	ADV
eurjchem-638	111	17	degenerate	degenerate	ADJ
eurjchem-638	111	18	,	,	PUNCT
eurjchem-638	111	19	which	which	PRON
eurjchem-638	111	20	is	be	AUX
eurjchem-638	111	21	similar	similar	ADJ
eurjchem-638	111	22	to	to	ADP
eurjchem-638	111	23	the	the	DET
eurjchem-638	111	24	results	result	NOUN
eurjchem-638	111	25	obtained	obtain	VERB
eurjchem-638	111	26	in	in	ADP
eurjchem-638	111	27	the	the	DET
eurjchem-638	111	28	case	case	NOUN
eurjchem-638	111	29	of	of	ADP
eurjchem-638	111	30	the	the	DET
eurjchem-638	111	31	neutral	neutral	ADJ
eurjchem-638	111	32	[	[	X
eurjchem-638	111	33	17	17	NUM
eurjchem-638	111	34	]	]	PUNCT
eurjchem-638	111	35	and	and	CCONJ
eurjchem-638	111	36	the	the	DET
eurjchem-638	111	37	protonated	protonate	VERB
eurjchem-638	111	38	species	specie	NOUN
eurjchem-638	111	39	[	[	X
eurjchem-638	111	40	18	18	NUM
eurjchem-638	111	41	]	]	PUNCT
eurjchem-638	111	42	.	.	PUNCT
eurjchem-638	112	1	therefore	therefore	ADV
eurjchem-638	112	2	,	,	PUNCT
eurjchem-638	112	3	our	our	PRON
eurjchem-638	112	4	tabulated	tabulate	VERB
eurjchem-638	112	5	results	result	NOUN
eurjchem-638	112	6	show	show	VERB
eurjchem-638	112	7	that	that	SCONJ
eurjchem-638	112	8	forms	form	NOUN
eurjchem-638	112	9	1a‐hn1	1a‐hn1	NUM
eurjchem-638	112	10	and	and	CCONJ
eurjchem-638	112	11	4a‐hn3	4a‐hn3	NUM
eurjchem-638	112	12	are	be	AUX
eurjchem-638	112	13	estimated	estimate	VERB
eurjchem-638	112	14	to	to	PART
eurjchem-638	112	15	be	be	AUX
eurjchem-638	112	16	15.8	15.8	NUM
eurjchem-638	112	17	kcal	kcal	NOUN
eurjchem-638	112	18	/	/	SYM
eurjchem-638	112	19	mol	mol	ADP
eurjchem-638	112	20	less	less	ADV
eurjchem-638	112	21	stable	stable	ADJ
eurjchem-638	112	22	than	than	ADP
eurjchem-638	112	23	the	the	DET
eurjchem-638	112	24	global	global	ADJ
eurjchem-638	112	25	minimum	minimum	PROPN
eurjchem-638	112	26	isomer	isomer	PROPN
eurjchem-638	112	27	hn3	hn3	PROPN
eurjchem-638	112	28	(	(	PUNCT
eurjchem-638	112	29	table	table	NOUN
eurjchem-638	112	30	5	5	NUM
eurjchem-638	112	31	)	)	PUNCT
eurjchem-638	112	32	.	.	PUNCT
eurjchem-638	113	1	for	for	ADP
eurjchem-638	113	2	2s4o	2s4o	NOUN
eurjchem-638	113	3	,	,	PUNCT
eurjchem-638	113	4	2o4s	2o4s	NUM
eurjchem-638	113	5	and	and	CCONJ
eurjchem-638	113	6	2s4s	2s4s	NOUN
eurjchem-638	113	7	species	specie	NOUN
eurjchem-638	113	8	,	,	PUNCT
eurjchem-638	113	9	our	our	PRON
eurjchem-638	113	10	results	result	NOUN
eurjchem-638	113	11	suggest	suggest	VERB
eurjchem-638	113	12	that	that	SCONJ
eurjchem-638	113	13	the	the	DET
eurjchem-638	113	14	most	most	ADV
eurjchem-638	113	15	stable	stable	ADJ
eurjchem-638	113	16	deprotonated	deprotonated	ADJ
eurjchem-638	113	17	species	species	NOUN
eurjchem-638	113	18	corresponds	correspond	VERB
eurjchem-638	113	19	to	to	ADP
eurjchem-638	113	20	the	the	DET
eurjchem-638	113	21	hn3	hn3	PROPN
eurjchem-638	113	22	isomer	isomer	NOUN
eurjchem-638	113	23	(	(	PUNCT
eurjchem-638	113	24	table	table	NOUN
eurjchem-638	113	25	5	5	NUM
eurjchem-638	113	26	and	and	CCONJ
eurjchem-638	113	27	figure	figure	VERB
eurjchem-638	113	28	1	1	NUM
eurjchem-638	113	29	)	)	PUNCT
eurjchem-638	113	30	.	.	PUNCT
eurjchem-638	114	1	the	the	DET
eurjchem-638	114	2	relative	relative	ADJ
eurjchem-638	114	3	stability	stability	NOUN
eurjchem-638	114	4	trends	trend	NOUN
eurjchem-638	114	5	of	of	ADP
eurjchem-638	114	6	the	the	DET
eurjchem-638	114	7	most	most	ADV
eurjchem-638	114	8	stable	stable	ADJ
eurjchem-638	114	9	species	specie	NOUN
eurjchem-638	114	10	are	be	AUX
eurjchem-638	114	11	as	as	ADV
eurjchem-638	114	12	follow	follow	VERB
eurjchem-638	114	13	:	:	PUNCT
eurjchem-638	114	14	2s4o	2s4o	NOUN
eurjchem-638	114	15	:	:	PUNCT
eurjchem-638	114	16	hn3	hn3	X
eurjchem-638	114	17	>	>	X
eurjchem-638	114	18	hn1	hn1	PROPN
eurjchem-638	114	19	>	>	X
eurjchem-638	114	20	1a‐hn1	1a‐hn1	NUM
eurjchem-638	114	21			SYM
eurjchem-638	114	22	4a‐hn3	4a‐hn3	NUM
eurjchem-638	114	23	>	>	PUNCT
eurjchem-638	114	24	5a‐hn3	5a‐hn3	NUM
eurjchem-638	114	25	>	>	SYM
eurjchem-638	114	26	3a‐hn1	3a‐hn1	NUM
eurjchem-638	114	27	>	>	SYM
eurjchem-638	114	28	2a‐hn1	2a‐hn1	NUM
eurjchem-638	114	29	,	,	PUNCT
eurjchem-638	114	30	2o4s	2o4s	NUM
eurjchem-638	114	31	:	:	PUNCT
eurjchem-638	114	32	hn3	hn3	PROPN
eurjchem-638	114	33	>	>	X
eurjchem-638	114	34	hn1	hn1	PROPN
eurjchem-638	114	35	>	>	X
eurjchem-638	114	36	1a‐hn1	1a‐hn1	NUM
eurjchem-638	114	37			SYM
eurjchem-638	114	38	4a‐hn3	4a‐hn3	NUM
eurjchem-638	114	39	>	>	X
eurjchem-638	115	1	3a‐hn1	3a‐hn1	NUM
eurjchem-638	115	2	>	>	SYM
eurjchem-638	115	3	5a‐hn3	5a‐hn3	NUM
eurjchem-638	115	4	>	>	SYM
eurjchem-638	115	5	2a‐hn1	2a‐hn1	NUM
eurjchem-638	115	6	,	,	PUNCT
eurjchem-638	115	7	and	and	CCONJ
eurjchem-638	115	8	2s4s	2s4s	NOUN
eurjchem-638	115	9	:	:	PUNCT
eurjchem-638	115	10	hn3	hn3	PROPN
eurjchem-638	115	11	>	>	X
eurjchem-638	115	12	hn1	hn1	PROPN
eurjchem-638	115	13	>	>	X
eurjchem-638	115	14	3a‐hn1	3a‐hn1	NUM
eurjchem-638	115	15	>	>	SYM
eurjchem-638	116	1	5a‐hn3	5a‐hn3	NUM
eurjchem-638	116	2	>	>	SYM
eurjchem-638	116	3	1a‐hn1	1a‐hn1	NUM
eurjchem-638	116	4			X
eurjchem-638	116	5	4a‐hn3	4a‐hn3	NUM
eurjchem-638	116	6	>	>	X
eurjchem-638	116	7	2a‐hn1	2a‐hn1	NUM
eurjchem-638	116	8	,	,	PUNCT
eurjchem-638	116	9	for	for	ADP
eurjchem-638	116	10	2s4o	2s4o	NOUN
eurjchem-638	116	11	and	and	CCONJ
eurjchem-638	116	12	2o4s	2o4s	NUM
eurjchem-638	116	13	compounds	compound	NOUN
eurjchem-638	116	14	,	,	PUNCT
eurjchem-638	116	15	the	the	DET
eurjchem-638	116	16	most	most	ADV
eurjchem-638	116	17	stable	stable	ADJ
eurjchem-638	116	18	enolic	enolic	ADJ
eurjchem-638	116	19	structures	structure	NOUN
eurjchem-638	116	20	correspond	correspond	VERB
eurjchem-638	116	21	to	to	ADP
eurjchem-638	116	22	the	the	DET
eurjchem-638	116	23	1a‐hn1	1a‐hn1	NUM
eurjchem-638	116	24	and	and	CCONJ
eurjchem-638	116	25	4a‐hn3	4a‐hn3	NUM
eurjchem-638	116	26	tautomers	tautomer	NOUN
eurjchem-638	116	27	and	and	CCONJ
eurjchem-638	116	28	they	they	PRON
eurjchem-638	116	29	were	be	AUX
eurjchem-638	116	30	found	find	VERB
eurjchem-638	116	31	to	to	PART
eurjchem-638	116	32	be	be	AUX
eurjchem-638	116	33	largely	largely	ADV
eurjchem-638	116	34	less	less	ADV
eurjchem-638	116	35	stable	stable	ADJ
eurjchem-638	116	36	by	by	ADP
eurjchem-638	116	37	about	about	ADV
eurjchem-638	116	38	14.6	14.6	NUM
eurjchem-638	116	39	and	and	CCONJ
eurjchem-638	116	40	12.5	12.5	NUM
eurjchem-638	116	41	kcal	kcal	NOUN
eurjchem-638	116	42	/	/	SYM
eurjchem-638	116	43	mol	mol	PROPN
eurjchem-638	116	44	,	,	PUNCT
eurjchem-638	116	45	respectively	respectively	ADV
eurjchem-638	116	46	,	,	PUNCT
eurjchem-638	116	47	than	than	ADP
eurjchem-638	116	48	the	the	DET
eurjchem-638	116	49	global	global	ADJ
eurjchem-638	116	50	minimum	minimum	NOUN
eurjchem-638	116	51	,	,	PUNCT
eurjchem-638	116	52	hn3	hn3	PROPN
eurjchem-638	116	53	isomer	isomer	PROPN
eurjchem-638	116	54	.	.	PUNCT
eurjchem-638	117	1	the	the	DET
eurjchem-638	117	2	situation	situation	NOUN
eurjchem-638	117	3	is	be	AUX
eurjchem-638	117	4	completely	completely	ADV
eurjchem-638	117	5	different	different	ADJ
eurjchem-638	117	6	as	as	ADV
eurjchem-638	117	7	far	far	ADV
eurjchem-638	117	8	as	as	SCONJ
eurjchem-638	117	9	the	the	DET
eurjchem-638	117	10	2s4s	2s4s	NOUN
eurjchem-638	117	11	species	specie	NOUN
eurjchem-638	117	12	is	be	AUX
eurjchem-638	117	13	concerned	concern	VERB
eurjchem-638	117	14	.	.	PUNCT
eurjchem-638	118	1	the	the	DET
eurjchem-638	118	2	first	first	ADJ
eurjchem-638	118	3	stable	stable	ADJ
eurjchem-638	118	4	enolic	enolic	ADJ
eurjchem-638	118	5	structure	structure	NOUN
eurjchem-638	118	6	corresponds	correspond	VERB
eurjchem-638	118	7	to	to	PART
eurjchem-638	118	8	form	form	VERB
eurjchem-638	118	9	3a‐hn1	3a‐hn1	NUM
eurjchem-638	118	10	,	,	PUNCT
eurjchem-638	118	11	which	which	PRON
eurjchem-638	118	12	can	can	AUX
eurjchem-638	118	13	be	be	AUX
eurjchem-638	118	14	produced	produce	VERB
eurjchem-638	118	15	starting	start	VERB
eurjchem-638	118	16	from	from	ADP
eurjchem-638	118	17	hn1	hn1	NOUN
eurjchem-638	118	18	isomer	isomer	PROPN
eurjchem-638	118	19	by	by	ADP
eurjchem-638	118	20	a	a	DET
eurjchem-638	118	21	1,‐3	1,‐3	NUM
eurjchem-638	118	22	h	h	NOUN
eurjchem-638	118	23	migration	migration	NOUN
eurjchem-638	118	24	from	from	ADP
eurjchem-638	118	25	the	the	DET
eurjchem-638	118	26	c5h	c5h	PROPN
eurjchem-638	118	27	group	group	NOUN
eurjchem-638	118	28	to	to	ADP
eurjchem-638	118	29	the	the	DET
eurjchem-638	118	30	adjacent	adjacent	ADJ
eurjchem-638	118	31	c4	c4	NOUN
eurjchem-638	118	32	=	=	NOUN
eurjchem-638	118	33	s	s	PART
eurjchem-638	118	34	group	group	NOUN
eurjchem-638	118	35	.	.	PUNCT
eurjchem-638	119	1	our	our	PRON
eurjchem-638	119	2	calculated	calculate	VERB
eurjchem-638	119	3	results	result	NOUN
eurjchem-638	119	4	indicate	indicate	VERB
eurjchem-638	119	5	that	that	SCONJ
eurjchem-638	119	6	the	the	DET
eurjchem-638	119	7	enolic	enolic	ADJ
eurjchem-638	119	8	structure	structure	NOUN
eurjchem-638	119	9	3a‐hn1	3a‐hn1	NUM
eurjchem-638	119	10	was	be	AUX
eurjchem-638	119	11	found	find	VERB
eurjchem-638	119	12	to	to	PART
eurjchem-638	119	13	be	be	AUX
eurjchem-638	119	14	largely	largely	ADV
eurjchem-638	119	15	stable	stable	ADJ
eurjchem-638	119	16	by	by	ADP
eurjchem-638	119	17	bout	bout	NOUN
eurjchem-638	119	18	2.0	2.0	NUM
eurjchem-638	119	19	and	and	CCONJ
eurjchem-638	119	20	3.6	3.6	NUM
eurjchem-638	119	21	kcal	kcal	NOUN
eurjchem-638	119	22	/	/	SYM
eurjchem-638	119	23	mol	mol	PROPN
eurjchem-638	119	24	,	,	PUNCT
eurjchem-638	119	25	respectively	respectively	ADV
eurjchem-638	119	26	,	,	PUNCT
eurjchem-638	119	27	more	more	ADV
eurjchem-638	119	28	stable	stable	ADJ
eurjchem-638	119	29	than	than	ADP
eurjchem-638	119	30	5a‐	5a‐	NUM
eurjchem-638	119	31	hn3	hn3	NOUN
eurjchem-638	119	32	and	and	CCONJ
eurjchem-638	119	33	4a‐hn3	4a‐hn3	NUM
eurjchem-638	119	34	forms	form	NOUN
eurjchem-638	119	35	,	,	PUNCT
eurjchem-638	119	36	which	which	PRON
eurjchem-638	119	37	can	can	AUX
eurjchem-638	119	38	be	be	AUX
eurjchem-638	119	39	produced	produce	VERB
eurjchem-638	119	40	by	by	ADP
eurjchem-638	119	41	a	a	DET
eurjchem-638	119	42	suitable	suitable	ADJ
eurjchem-638	119	43	1,3‐h	1,3‐h	NOUN
eurjchem-638	119	44	transfer	transfer	NOUN
eurjchem-638	119	45	starting	start	VERB
eurjchem-638	119	46	from	from	ADP
eurjchem-638	119	47	the	the	DET
eurjchem-638	119	48	global	global	ADJ
eurjchem-638	119	49	minimum	minimum	NOUN
eurjchem-638	119	50	,	,	PUNCT
eurjchem-638	119	51	hn3	hn3	PROPN
eurjchem-638	119	52	isomer	isomer	PROPN
eurjchem-638	119	53	.	.	PUNCT
eurjchem-638	120	1	in	in	ADP
eurjchem-638	120	2	summary	summary	NOUN
eurjchem-638	120	3	,	,	PUNCT
eurjchem-638	120	4	the	the	DET
eurjchem-638	120	5	results	result	NOUN
eurjchem-638	120	6	reported	report	VERB
eurjchem-638	120	7	for	for	ADP
eurjchem-638	120	8	the	the	DET
eurjchem-638	120	9	2o4o	2o4o	NUM
eurjchem-638	120	10	,	,	PUNCT
eurjchem-638	120	11	2s4o	2s4o	NOUN
eurjchem-638	120	12	and	and	CCONJ
eurjchem-638	120	13	2o4s	2o4s	NUM
eurjchem-638	120	14	species	specie	NOUN
eurjchem-638	120	15	suggest	suggest	VERB
eurjchem-638	120	16	that	that	SCONJ
eurjchem-638	120	17	the	the	DET
eurjchem-638	120	18	1,3‐h	1,3‐h	NOUN
eurjchem-638	120	19	migration	migration	NOUN
eurjchem-638	120	20	can	can	AUX
eurjchem-638	120	21	take	take	VERB
eurjchem-638	120	22	place	place	NOUN
eurjchem-638	120	23	at	at	ADP
eurjchem-638	120	24	the	the	DET
eurjchem-638	120	25	heteroatom	heteroatom	NOUN
eurjchem-638	120	26	attached	attach	VERB
eurjchem-638	120	27	to	to	ADP
eurjchem-638	120	28	c2	c2	PROPN
eurjchem-638	120	29	of	of	ADP
eurjchem-638	120	30	the	the	DET
eurjchem-638	120	31	hn3	hn3	PROPN
eurjchem-638	120	32	and	and	CCONJ
eurjchem-638	120	33	hn1	hn1	NOUN
eurjchem-638	120	34	isomer	isomer	PROPN
eurjchem-638	120	35	,	,	PUNCT
eurjchem-638	120	36	regardless	regardless	ADV
eurjchem-638	120	37	of	of	ADP
eurjchem-638	120	38	the	the	DET
eurjchem-638	120	39	heteroatom	heteroatom	NOUN
eurjchem-638	120	40	type	type	NOUN
eurjchem-638	120	41	and	and	CCONJ
eurjchem-638	120	42	the	the	DET
eurjchem-638	120	43	deprotonation	deprotonation	NOUN
eurjchem-638	120	44	site	site	NOUN
eurjchem-638	120	45	.	.	PUNCT
eurjchem-638	121	1	whereas	whereas	SCONJ
eurjchem-638	121	2	,	,	PUNCT
eurjchem-638	121	3	in	in	ADP
eurjchem-638	121	4	the	the	DET
eurjchem-638	121	5	case	case	NOUN
eurjchem-638	121	6	of	of	ADP
eurjchem-638	121	7	2s4s	2s4s	NOUN
eurjchem-638	121	8	,	,	PUNCT
eurjchem-638	121	9	the	the	DET
eurjchem-638	121	10	1,3‐h	1,3‐h	NOUN
eurjchem-638	121	11	migration	migration	NOUN
eurjchem-638	121	12	is	be	AUX
eurjchem-638	121	13	favored	favor	VERB
eurjchem-638	121	14	at	at	ADP
eurjchem-638	121	15	the	the	DET
eurjchem-638	121	16	sulfur	sulfur	NOUN
eurjchem-638	121	17	atom	atom	NOUN
eurjchem-638	121	18	attached	attach	VERB
eurjchem-638	121	19	to	to	ADP
eurjchem-638	121	20	c4	c4	NOUN
eurjchem-638	121	21	of	of	ADP
eurjchem-638	121	22	the	the	DET
eurjchem-638	121	23	hn1	hn1	NOUN
eurjchem-638	121	24	isomer	isomer	NOUN
eurjchem-638	121	25	.	.	PUNCT
eurjchem-638	122	1	to	to	PART
eurjchem-638	122	2	study	study	VERB
eurjchem-638	122	3	,	,	PUNCT
eurjchem-638	122	4	which	which	PRON
eurjchem-638	122	5	of	of	ADP
eurjchem-638	122	6	the	the	DET
eurjchem-638	122	7	enolic	enolic	ADJ
eurjchem-638	122	8	structures	structure	NOUN
eurjchem-638	122	9	can	can	AUX
eurjchem-638	122	10	be	be	AUX
eurjchem-638	122	11	observed	observe	VERB
eurjchem-638	122	12	in	in	ADP
eurjchem-638	122	13	the	the	DET
eurjchem-638	122	14	gas	gas	NOUN
eurjchem-638	122	15	phase	phase	NOUN
eurjchem-638	122	16	,	,	PUNCT
eurjchem-638	122	17	the	the	DET
eurjchem-638	122	18	transition	transition	NOUN
eurjchem-638	122	19	states	state	NOUN
eurjchem-638	122	20	for	for	ADP
eurjchem-638	122	21	1,3‐h	1,3‐h	NOUN
eurjchem-638	122	22	migration	migration	NOUN
eurjchem-638	122	23	have	have	AUX
eurjchem-638	122	24	been	be	AUX
eurjchem-638	122	25	calculated	calculate	VERB
eurjchem-638	122	26	.	.	PUNCT
eurjchem-638	123	1	figure	figure	NOUN
eurjchem-638	123	2	2a‐d	2a‐d	PROPN
eurjchem-638	123	3	shows	show	VERB
eurjchem-638	123	4	schematic	schematic	ADJ
eurjchem-638	123	5	representation	representation	NOUN
eurjchem-638	123	6	of	of	ADP
eurjchem-638	123	7	the	the	DET
eurjchem-638	123	8	corresponding	corresponding	ADJ
eurjchem-638	123	9	potential	potential	ADJ
eurjchem-638	123	10	energy	energy	NOUN
eurjchem-638	123	11	surface	surface	NOUN
eurjchem-638	123	12	(	(	PUNCT
eurjchem-638	123	13	pess	pess	NOUN
eurjchem-638	123	14	)	)	PUNCT
eurjchem-638	123	15	of	of	ADP
eurjchem-638	123	16	the	the	DET
eurjchem-638	123	17	tautomerization	tautomerization	NOUN
eurjchem-638	123	18	process	process	NOUN
eurjchem-638	123	19	of	of	ADP
eurjchem-638	123	20	the	the	DET
eurjchem-638	123	21	species	specie	NOUN
eurjchem-638	123	22	under	under	ADP
eurjchem-638	123	23	investigation	investigation	NOUN
eurjchem-638	123	24	.	.	PUNCT
eurjchem-638	124	1	the	the	DET
eurjchem-638	124	2	relative	relative	ADJ
eurjchem-638	124	3	energies	energy	NOUN
eurjchem-638	124	4	corresponding	correspond	VERB
eurjchem-638	124	5	to	to	ADP
eurjchem-638	124	6	the	the	DET
eurjchem-638	124	7	transition	transition	NOUN
eurjchem-638	124	8	states	state	NOUN
eurjchem-638	124	9	,	,	PUNCT
eurjchem-638	124	10	which	which	PRON
eurjchem-638	124	11	connect	connect	VERB
eurjchem-638	124	12	the	the	DET
eurjchem-638	124	13	most	most	ADV
eurjchem-638	124	14	stable	stable	ADJ
eurjchem-638	124	15	deprotnated	deprotnate	VERB
eurjchem-638	124	16	dioxo	dioxo	NOUN
eurjchem-638	124	17	,	,	PUNCT
eurjchem-638	124	18	dithio	dithio	NOUN
eurjchem-638	124	19	,	,	PUNCT
eurjchem-638	124	20	and	and	CCONJ
eurjchem-638	124	21	oxo	oxo	NOUN
eurjchem-638	124	22	/	/	SYM
eurjchem-638	124	23	thio	thio	NOUN
eurjchem-638	124	24	tautomers	tautomer	NOUN
eurjchem-638	124	25	,	,	PUNCT
eurjchem-638	124	26	hn3	hn3	PROPN
eurjchem-638	124	27	,	,	PUNCT
eurjchem-638	124	28	with	with	ADP
eurjchem-638	124	29	other	other	ADJ
eurjchem-638	124	30	species	specie	NOUN
eurjchem-638	124	31	are	be	AUX
eurjchem-638	124	32	listed	list	VERB
eurjchem-638	124	33	in	in	ADP
eurjchem-638	124	34	table	table	NOUN
eurjchem-638	124	35	5	5	NUM
eurjchem-638	124	36	.	.	PUNCT
eurjchem-638	124	37	as	as	SCONJ
eurjchem-638	124	38	indicated	indicate	VERB
eurjchem-638	124	39	above	above	ADV
eurjchem-638	124	40	,	,	PUNCT
eurjchem-638	124	41	tautomer	tautomer	NOUN
eurjchem-638	124	42	hn3	hn3	PROPN
eurjchem-638	124	43	is	be	AUX
eurjchem-638	124	44	the	the	DET
eurjchem-638	124	45	global	global	ADJ
eurjchem-638	124	46	minimum	minimum	NOUN
eurjchem-638	124	47	in	in	ADP
eurjchem-638	124	48	all	all	DET
eurjchem-638	124	49	cases	case	NOUN
eurjchem-638	124	50	,	,	PUNCT
eurjchem-638	124	51	but	but	CCONJ
eurjchem-638	124	52	there	there	PRON
eurjchem-638	124	53	are	be	VERB
eurjchem-638	124	54	significant	significant	ADJ
eurjchem-638	124	55	similarities	similarity	NOUN
eurjchem-638	124	56	regarding	regard	VERB
eurjchem-638	124	57	the	the	DET
eurjchem-638	124	58	relative	relative	ADJ
eurjchem-638	124	59	stability	stability	NOUN
eurjchem-638	124	60	of	of	ADP
eurjchem-638	124	61	the	the	DET
eurjchem-638	124	62	remaining	remain	VERB
eurjchem-638	124	63	tautomers	tautomer	NOUN
eurjchem-638	124	64	.	.	PUNCT
eurjchem-638	125	1	on	on	ADP
eurjchem-638	125	2	going	go	VERB
eurjchem-638	125	3	from	from	ADP
eurjchem-638	125	4	the	the	DET
eurjchem-638	125	5	global	global	ADJ
eurjchem-638	125	6	minimum	minimum	NOUN
eurjchem-638	125	7	,	,	PUNCT
eurjchem-638	125	8	hn3	hn3	PROPN
eurjchem-638	125	9	isomer	isomer	PROPN
eurjchem-638	125	10	,	,	PUNCT
eurjchem-638	125	11	to	to	ADP
eurjchem-638	125	12	the	the	DET
eurjchem-638	125	13	enolic	enolic	ADJ
eurjchem-638	125	14	forms	form	NOUN
eurjchem-638	125	15	,	,	PUNCT
eurjchem-638	125	16	4a‐hn3	4a‐hn3	NUM
eurjchem-638	125	17	and	and	CCONJ
eurjchem-638	125	18	5a‐hn3	5a‐hn3	NUM
eurjchem-638	125	19	,	,	PUNCT
eurjchem-638	125	20	two	two	NUM
eurjchem-638	125	21	possible	possible	ADJ
eurjchem-638	125	22	enolization	enolization	NOUN
eurjchem-638	125	23	mechanisms	mechanism	NOUN
eurjchem-638	125	24	,	,	PUNCT
eurjchem-638	125	25	ts1	ts1	PROPN
eurjchem-638	125	26	and	and	CCONJ
eurjchem-638	125	27	ts2	ts2	PROPN
eurjchem-638	125	28	,	,	PUNCT
eurjchem-638	125	29	are	be	AUX
eurjchem-638	125	30	proposed	propose	VERB
eurjchem-638	125	31	.	.	PUNCT
eurjchem-638	126	1	the	the	DET
eurjchem-638	126	2	first	first	ADJ
eurjchem-638	126	3	mechanism	mechanism	NOUN
eurjchem-638	126	4	(	(	PUNCT
eurjchem-638	126	5	ts1	ts1	NOUN
eurjchem-638	126	6	)	)	PUNCT
eurjchem-638	126	7	corresponds	correspond	VERB
eurjchem-638	126	8	to	to	ADP
eurjchem-638	126	9	the	the	DET
eurjchem-638	126	10	enolization	enolization	NOUN
eurjchem-638	126	11	of	of	ADP
eurjchem-638	126	12	the	the	DET
eurjchem-638	126	13	oxo	oxo	NOUN
eurjchem-638	126	14	(	(	PUNCT
eurjchem-638	126	15	or	or	CCONJ
eurjchem-638	126	16	thione	thione	ADJ
eurjchem-638	126	17	)	)	PUNCT
eurjchem-638	126	18	groups	group	NOUN
eurjchem-638	126	19	attached	attach	VERB
eurjchem-638	126	20	to	to	ADP
eurjchem-638	126	21	c2	c2	PROPN
eurjchem-638	126	22	by	by	ADP
eurjchem-638	126	23	a	a	DET
eurjchem-638	126	24	1,3‐h	1,3‐h	NOUN
eurjchem-638	126	25	shift	shift	NOUN
eurjchem-638	126	26	from	from	ADP
eurjchem-638	126	27	the	the	DET
eurjchem-638	126	28	adjacent	adjacent	ADJ
eurjchem-638	126	29	n‐h	n‐h	DET
eurjchem-638	126	30	352	352	NUM
eurjchem-638	126	31	safi	safi	PROPN
eurjchem-638	126	32	/	/	SYM
eurjchem-638	126	33	european	european	PROPN
eurjchem-638	126	34	journal	journal	PROPN
eurjchem-638	126	35	of	of	ADP
eurjchem-638	126	36	chemistry	chemistry	NOUN
eurjchem-638	126	37	3	3	NUM
eurjchem-638	126	38	(	(	PUNCT
eurjchem-638	126	39	3	3	NUM
eurjchem-638	126	40	)	)	PUNCT
eurjchem-638	126	41	(	(	PUNCT
eurjchem-638	126	42	2012	2012	NUM
eurjchem-638	126	43	)	)	PUNCT
eurjchem-638	127	1	348‐355	348‐355	NUM
eurjchem-638	127	2	figure	figure	NOUN
eurjchem-638	127	3	2	2	NUM
eurjchem-638	127	4	.	.	PUNCT
eurjchem-638	127	5	energy	energy	NOUN
eurjchem-638	127	6	profile	profile	NOUN
eurjchem-638	127	7	of	of	ADP
eurjchem-638	127	8	the	the	DET
eurjchem-638	127	9	unimolecular	unimolecular	ADJ
eurjchem-638	127	10	tautomerization	tautomerization	NOUN
eurjchem-638	127	11	processes	process	NOUN
eurjchem-638	127	12	of	of	ADP
eurjchem-638	127	13	the	the	DET
eurjchem-638	127	14	deprotonated	deprotonated	ADJ
eurjchem-638	127	15	species	specie	NOUN
eurjchem-638	127	16	(	(	PUNCT
eurjchem-638	127	17	a	a	PRON
eurjchem-638	127	18	)	)	PUNCT
eurjchem-638	127	19	2o4o	2o4o	NUM
eurjchem-638	127	20	,	,	PUNCT
eurjchem-638	127	21	(	(	PUNCT
eurjchem-638	127	22	b	b	NOUN
eurjchem-638	127	23	)	)	PUNCT
eurjchem-638	127	24	2s4o	2s4o	NOUN
eurjchem-638	127	25	,	,	PUNCT
eurjchem-638	127	26	(	(	PUNCT
eurjchem-638	127	27	c	c	NOUN
eurjchem-638	127	28	)	)	PUNCT
eurjchem-638	127	29	2o4s	2o4s	NOUN
eurjchem-638	127	30	and	and	CCONJ
eurjchem-638	127	31	(	(	PUNCT
eurjchem-638	127	32	d	d	NOUN
eurjchem-638	127	33	)	)	PUNCT
eurjchem-638	127	34	2s4s	2s4s	NOUN
eurjchem-638	127	35	.	.	PUNCT
eurjchem-638	128	1	all	all	DET
eurjchem-638	128	2	values	value	NOUN
eurjchem-638	128	3	are	be	AUX
eurjchem-638	128	4	in	in	ADP
eurjchem-638	128	5	kcal	kcal	PROPN
eurjchem-638	128	6	/	/	SYM
eurjchem-638	128	7	mol	mol	ADP
eurjchem-638	128	8	safi	safi	PROPN
eurjchem-638	128	9	/	/	SYM
eurjchem-638	128	10	european	european	PROPN
eurjchem-638	128	11	journal	journal	PROPN
eurjchem-638	128	12	of	of	ADP
eurjchem-638	128	13	chemistry	chemistry	NOUN
eurjchem-638	128	14	3	3	NUM
eurjchem-638	128	15	(	(	PUNCT
eurjchem-638	128	16	3	3	NUM
eurjchem-638	128	17	)	)	PUNCT
eurjchem-638	128	18	(	(	PUNCT
eurjchem-638	128	19	2012	2012	NUM
eurjchem-638	128	20	)	)	PUNCT
eurjchem-638	129	1	348‐355	348‐355	NUM
eurjchem-638	129	2	353	353	NUM
eurjchem-638	129	3	table	table	NOUN
eurjchem-638	129	4	6	6	NUM
eurjchem-638	129	5	.	.	PUNCT
eurjchem-638	129	6	calculated	calculate	VERB
eurjchem-638	129	7	298	298	NUM
eurjchem-638	129	8	k	k	PROPN
eurjchem-638	129	9	deprotonation	deprotonation	NOUN
eurjchem-638	129	10	energies	energy	NOUN
eurjchem-638	129	11	,	,	PUNCT
eurjchem-638	129	12	h298	h298	PROPN
eurjchem-638	129	13	,	,	PUNCT
eurjchem-638	129	14	of	of	ADP
eurjchem-638	129	15	the	the	DET
eurjchem-638	129	16	5‐methylhydantoin	5‐methylhydantoin	NOUN
eurjchem-638	129	17	and	and	CCONJ
eurjchem-638	129	18	its	its	PRON
eurjchem-638	129	19	thio	thio	NOUN
eurjchem-638	129	20	derivatives	derivative	NOUN
eurjchem-638	129	21	at	at	ADP
eurjchem-638	129	22	b3lyp	b3lyp	NUM
eurjchem-638	129	23	with	with	ADP
eurjchem-638	129	24	6‐311g(d	6‐311g(d	PROPN
eurjchem-638	129	25	,	,	PUNCT
eurjchem-638	129	26	p	p	NOUN
eurjchem-638	129	27	)	)	PUNCT
eurjchem-638	129	28	and	and	CCONJ
eurjchem-638	129	29	6‐311+g(2df,2p)//‐	6‐311+g(2df,2p)//‐	NUM
eurjchem-638	129	30	311+g(d	311+g(d	PROPN
eurjchem-638	129	31	,	,	PUNCT
eurjchem-638	129	32	p	p	NOUN
eurjchem-638	129	33	)	)	PUNCT
eurjchem-638	129	34	c.	c.	NOUN
eurjchem-638	129	35	all	all	DET
eurjchem-638	129	36	values	value	NOUN
eurjchem-638	129	37	are	be	AUX
eurjchem-638	129	38	in	in	ADP
eurjchem-638	129	39	kcal	kcal	PROPN
eurjchem-638	129	40	/	/	SYM
eurjchem-638	129	41	mol	mol	PROPN
eurjchem-638	129	42	.	.	PUNCT
eurjchem-638	130	1	species	specie	NOUN
eurjchem-638	130	2	method	method	VERB
eurjchem-638	130	3	neutral	neutral	ADJ
eurjchem-638	130	4	radical	radical	ADJ
eurjchem-638	130	5	n1	n1	PROPN
eurjchem-638	130	6	n3	n3	PROPN
eurjchem-638	130	7	n1	n1	PROPN
eurjchem-638	130	8	n3	n3	PROPN
eurjchem-638	130	9	2o4o	2o4o	PROPN
eurjchem-638	130	10	b3lypa	b3lypa	VERB
eurjchem-638	130	11	356	356	NUM
eurjchem-638	130	12	351	351	NUM
eurjchem-638	130	13	201	201	NUM
eurjchem-638	130	14	196	196	NUM
eurjchem-638	130	15	b3lypb	b3lypb	PROPN
eurjchem-638	130	16	348	348	NUM
eurjchem-638	130	17	343	343	NUM
eurjchem-638	130	18	199	199	NUM
eurjchem-638	130	19	193	193	NUM
eurjchem-638	130	20	2s4o	2s4o	NOUN
eurjchem-638	130	21	b3lypa	b3lypa	VERB
eurjchem-638	130	22	341	341	NUM
eurjchem-638	130	23	341	341	NUM
eurjchem-638	130	24	216	216	NUM
eurjchem-638	130	25	214	214	NUM
eurjchem-638	130	26	b3lypb	b3lypb	PROPN
eurjchem-638	130	27	338	338	NUM
eurjchem-638	130	28	337	337	NUM
eurjchem-638	130	29	221	221	NUM
eurjchem-638	130	30	219	219	NUM
eurjchem-638	130	31	2o4s	2o4s	NOUN
eurjchem-638	131	1	b3lypa	b3lypa	VERB
eurjchem-638	131	2	346	346	NUM
eurjchem-638	131	3	335	335	NUM
eurjchem-638	131	4	220	220	NUM
eurjchem-638	131	5	214	214	NUM
eurjchem-638	131	6	b3lypb	b3lypb	PROPN
eurjchem-638	131	7	341	341	NUM
eurjchem-638	131	8	336	336	NUM
eurjchem-638	131	9	220	220	NUM
eurjchem-638	131	10	217	217	NUM
eurjchem-638	131	11	2s4s	2s4s	NOUN
eurjchem-638	131	12	b3lypa	b3lypa	VERB
eurjchem-638	131	13	334	334	NUM
eurjchem-638	132	1	334	334	NUM
eurjchem-638	132	2	218	218	NUM
eurjchem-638	132	3	217	217	NUM
eurjchem-638	132	4	b3lypb	b3lypb	PROPN
eurjchem-638	132	5	333	333	NUM
eurjchem-638	132	6	332	332	NUM
eurjchem-638	132	7	226	226	NUM
eurjchem-638	132	8	222	222	NUM
eurjchem-638	132	9	a	a	DET
eurjchem-638	132	10	b3lyp/6‐311g(d	b3lyp/6‐311g(d	PROPN
eurjchem-638	132	11	,	,	PUNCT
eurjchem-638	132	12	p	p	NOUN
eurjchem-638	132	13	)	)	PUNCT
eurjchem-638	132	14	.	.	PUNCT
eurjchem-638	133	1	b	b	X
eurjchem-638	133	2	b3lyp/6‐311+g(2df,2p)//6‐311g(d	b3lyp/6‐311+g(2df,2p)//6‐311g(d	PROPN
eurjchem-638	133	3	,	,	PUNCT
eurjchem-638	133	4	p	p	NOUN
eurjchem-638	133	5	)	)	PUNCT
eurjchem-638	133	6	.	.	PUNCT
eurjchem-638	134	1	c	c	X
eurjchem-638	135	1	h298	h298	NOUN
eurjchem-638	135	2	=	=	SYM
eurjchem-638	135	3	etot+zpve+(h298‐h0	etot+zpve+(h298‐h0	PROPN
eurjchem-638	135	4	)	)	PUNCT
eurjchem-638	136	1	+	+	CCONJ
eurjchem-638	136	2	6.2	6.2	NUM
eurjchem-638	136	3	kj	kj	NOUN
eurjchem-638	136	4	;	;	PUNCT
eurjchem-638	136	5	scaled	scale	VERB
eurjchem-638	136	6	zpve	zpve	NOUN
eurjchem-638	136	7	by	by	ADP
eurjchem-638	136	8	0.9806	0.9806	NUM
eurjchem-638	136	9	empirical	empirical	ADJ
eurjchem-638	136	10	factor	factor	NOUN
eurjchem-638	136	11	.	.	PUNCT
eurjchem-638	137	1	group	group	NOUN
eurjchem-638	137	2	to	to	PART
eurjchem-638	137	3	yield	yield	VERB
eurjchem-638	137	4	form	form	NOUN
eurjchem-638	137	5	4a‐hn3	4a‐hn3	NUM
eurjchem-638	137	6	,	,	PUNCT
eurjchem-638	137	7	while	while	SCONJ
eurjchem-638	137	8	the	the	DET
eurjchem-638	137	9	second	second	ADJ
eurjchem-638	137	10	mechanism	mechanism	NOUN
eurjchem-638	137	11	(	(	PUNCT
eurjchem-638	137	12	ts2	ts2	NOUN
eurjchem-638	137	13	)	)	PUNCT
eurjchem-638	137	14	is	be	AUX
eurjchem-638	137	15	accomplished	accomplish	VERB
eurjchem-638	137	16	by	by	ADP
eurjchem-638	137	17	the	the	DET
eurjchem-638	137	18	enolization	enolization	NOUN
eurjchem-638	137	19	of	of	ADP
eurjchem-638	137	20	the	the	DET
eurjchem-638	137	21	oxo	oxo	NOUN
eurjchem-638	137	22	(	(	PUNCT
eurjchem-638	137	23	or	or	CCONJ
eurjchem-638	137	24	thione	thione	ADJ
eurjchem-638	137	25	)	)	PUNCT
eurjchem-638	137	26	groups	group	NOUN
eurjchem-638	137	27	by	by	ADP
eurjchem-638	137	28	a	a	DET
eurjchem-638	137	29	1,3‐h	1,3‐h	NOUN
eurjchem-638	137	30	transfer	transfer	NOUN
eurjchem-638	137	31	from	from	ADP
eurjchem-638	137	32	the	the	DET
eurjchem-638	137	33	adjacent	adjacent	ADJ
eurjchem-638	137	34	ch	ch	NOUN
eurjchem-638	137	35	group	group	NOUN
eurjchem-638	137	36	to	to	PART
eurjchem-638	137	37	yield	yield	VERB
eurjchem-638	137	38	species	specie	NOUN
eurjchem-638	137	39	5a‐hn3	5a‐hn3	NUM
eurjchem-638	137	40	.	.	PUNCT
eurjchem-638	138	1	our	our	PRON
eurjchem-638	138	2	results	result	NOUN
eurjchem-638	138	3	indicate	indicate	VERB
eurjchem-638	138	4	that	that	SCONJ
eurjchem-638	138	5	for	for	ADP
eurjchem-638	138	6	all	all	DET
eurjchem-638	138	7	compounds	compound	NOUN
eurjchem-638	138	8	the	the	DET
eurjchem-638	138	9	first	first	ADJ
eurjchem-638	138	10	mechanism	mechanism	NOUN
eurjchem-638	138	11	(	(	PUNCT
eurjchem-638	138	12	ts1	ts1	NOUN
eurjchem-638	138	13	)	)	PUNCT
eurjchem-638	138	14	is	be	AUX
eurjchem-638	138	15	thermodynamically	thermodynamically	ADV
eurjchem-638	138	16	favored	favor	VERB
eurjchem-638	138	17	than	than	ADP
eurjchem-638	138	18	the	the	DET
eurjchem-638	138	19	second	second	ADJ
eurjchem-638	138	20	one	one	NUM
eurjchem-638	138	21	(	(	PUNCT
eurjchem-638	138	22	ts2	ts2	NOUN
eurjchem-638	138	23	)	)	PUNCT
eurjchem-638	138	24	.	.	PUNCT
eurjchem-638	139	1	also	also	ADV
eurjchem-638	139	2	importantly	importantly	ADV
eurjchem-638	139	3	,	,	PUNCT
eurjchem-638	139	4	the	the	DET
eurjchem-638	139	5	first	first	ADJ
eurjchem-638	139	6	enolization	enolization	NOUN
eurjchem-638	139	7	process	process	NOUN
eurjchem-638	139	8	(	(	PUNCT
eurjchem-638	139	9	ts1	ts1	PROPN
eurjchem-638	139	10	)	)	PUNCT
eurjchem-638	139	11	is	be	AUX
eurjchem-638	139	12	more	more	ADV
eurjchem-638	139	13	favorable	favorable	ADJ
eurjchem-638	139	14	when	when	SCONJ
eurjchem-638	139	15	the	the	DET
eurjchem-638	139	16	heteroatom	heteroatom	NOUN
eurjchem-638	139	17	attached	attach	VERB
eurjchem-638	139	18	to	to	ADP
eurjchem-638	139	19	c2	c2	PROPN
eurjchem-638	139	20	group	group	NOUN
eurjchem-638	139	21	is	be	AUX
eurjchem-638	139	22	sulfur	sulfur	NOUN
eurjchem-638	139	23	than	than	ADP
eurjchem-638	139	24	that	that	PRON
eurjchem-638	139	25	of	of	ADP
eurjchem-638	139	26	the	the	DET
eurjchem-638	139	27	oxygen	oxygen	NOUN
eurjchem-638	139	28	atom	atom	NOUN
eurjchem-638	139	29	.	.	PUNCT
eurjchem-638	140	1	for	for	ADP
eurjchem-638	140	2	example	example	NOUN
eurjchem-638	140	3	,	,	PUNCT
eurjchem-638	140	4	for	for	ADP
eurjchem-638	140	5	compounds	compound	NOUN
eurjchem-638	140	6	2s4o	2s4o	NOUN
eurjchem-638	140	7	and	and	CCONJ
eurjchem-638	140	8	2s4s	2s4s	NOUN
eurjchem-638	140	9	transition	transition	NOUN
eurjchem-638	140	10	barrier	barrier	NOUN
eurjchem-638	140	11	is	be	AUX
eurjchem-638	140	12	estimated	estimate	VERB
eurjchem-638	140	13	to	to	PART
eurjchem-638	140	14	be	be	AUX
eurjchem-638	140	15	32.4	32.4	NUM
eurjchem-638	140	16	and	and	CCONJ
eurjchem-638	140	17	33.0	33.0	NUM
eurjchem-638	140	18	kcal	kcal	NOUN
eurjchem-638	140	19	/	/	SYM
eurjchem-638	140	20	mol	mol	NOUN
eurjchem-638	140	21	above	above	ADP
eurjchem-638	140	22	the	the	DET
eurjchem-638	140	23	minimum	minimum	NOUN
eurjchem-638	140	24	.	.	PUNCT
eurjchem-638	141	1	similarly	similarly	ADV
eurjchem-638	141	2	,	,	PUNCT
eurjchem-638	141	3	for	for	ADP
eurjchem-638	141	4	compounds	compound	NOUN
eurjchem-638	141	5	,	,	PUNCT
eurjchem-638	141	6	2o4s	2o4s	NUM
eurjchem-638	141	7	and	and	CCONJ
eurjchem-638	141	8	2o4o	2o4o	ADJ
eurjchem-638	141	9	tautomerization	tautomerization	NOUN
eurjchem-638	141	10	barriers	barrier	NOUN
eurjchem-638	141	11	(	(	PUNCT
eurjchem-638	141	12	ts1	ts1	PROPN
eurjchem-638	141	13	)	)	PUNCT
eurjchem-638	141	14	are	be	AUX
eurjchem-638	141	15	found	find	VERB
eurjchem-638	141	16	to	to	PART
eurjchem-638	141	17	be	be	AUX
eurjchem-638	141	18	44.1	44.1	NUM
eurjchem-638	141	19	and	and	CCONJ
eurjchem-638	141	20	42.2	42.2	NUM
eurjchem-638	141	21	kcal	kcal	NOUN
eurjchem-638	141	22	/	/	SYM
eurjchem-638	141	23	mol	mol	PROPN
eurjchem-638	141	24	,	,	PUNCT
eurjchem-638	141	25	respectively	respectively	ADV
eurjchem-638	141	26	,	,	PUNCT
eurjchem-638	141	27	above	above	ADP
eurjchem-638	141	28	the	the	DET
eurjchem-638	141	29	minimum	minimum	NOUN
eurjchem-638	141	30	.	.	PUNCT
eurjchem-638	142	1	for	for	ADP
eurjchem-638	142	2	compounds	compound	NOUN
eurjchem-638	142	3	2o4s	2o4s	NUM
eurjchem-638	142	4	and	and	CCONJ
eurjchem-638	142	5	2s4s	2s4s	NOUN
eurjchem-638	142	6	,	,	PUNCT
eurjchem-638	142	7	the	the	DET
eurjchem-638	142	8	tautomerization	tautomerization	NOUN
eurjchem-638	142	9	barriers	barrier	NOUN
eurjchem-638	142	10	(	(	PUNCT
eurjchem-638	142	11	ts2	ts2	NOUN
eurjchem-638	142	12	)	)	PUNCT
eurjchem-638	142	13	are	be	AUX
eurjchem-638	142	14	estimated	estimate	VERB
eurjchem-638	142	15	to	to	PART
eurjchem-638	142	16	be	be	AUX
eurjchem-638	142	17	50.4	50.4	NUM
eurjchem-638	142	18	and	and	CCONJ
eurjchem-638	142	19	48.2	48.2	NUM
eurjchem-638	142	20	kcal	kcal	NOUN
eurjchem-638	142	21	/	/	SYM
eurjchem-638	142	22	mol	mol	PROPN
eurjchem-638	142	23	,	,	PUNCT
eurjchem-638	142	24	respectively	respectively	ADV
eurjchem-638	142	25	,	,	PUNCT
eurjchem-638	142	26	above	above	ADP
eurjchem-638	142	27	the	the	DET
eurjchem-638	142	28	global	global	ADJ
eurjchem-638	142	29	minimum	minimum	NOUN
eurjchem-638	142	30	.	.	PUNCT
eurjchem-638	143	1	similarly	similarly	ADV
eurjchem-638	143	2	,	,	PUNCT
eurjchem-638	143	3	for	for	ADP
eurjchem-638	143	4	compounds	compound	NOUN
eurjchem-638	143	5	2s4o	2s4o	NUM
eurjchem-638	143	6	and	and	CCONJ
eurjchem-638	143	7	2o4o	2o4o	ADJ
eurjchem-638	143	8	transition	transition	NOUN
eurjchem-638	143	9	barriers	barrier	NOUN
eurjchem-638	143	10	(	(	PUNCT
eurjchem-638	143	11	ts2	ts2	NOUN
eurjchem-638	143	12	)	)	PUNCT
eurjchem-638	143	13	lies	lie	VERB
eurjchem-638	143	14	63.8	63.8	NUM
eurjchem-638	143	15	and	and	CCONJ
eurjchem-638	143	16	63.4	63.4	NUM
eurjchem-638	143	17	kcal	kcal	NOUN
eurjchem-638	143	18	/	/	SYM
eurjchem-638	143	19	mol	mol	PROPN
eurjchem-638	143	20	,	,	PUNCT
eurjchem-638	143	21	respectively	respectively	ADV
eurjchem-638	143	22	,	,	PUNCT
eurjchem-638	143	23	above	above	ADP
eurjchem-638	143	24	the	the	DET
eurjchem-638	143	25	global	global	ADJ
eurjchem-638	143	26	minimum	minimum	NOUN
eurjchem-638	143	27	.	.	PUNCT
eurjchem-638	144	1	these	these	DET
eurjchem-638	144	2	results	result	NOUN
eurjchem-638	144	3	seem	seem	VERB
eurjchem-638	144	4	to	to	PART
eurjchem-638	144	5	be	be	AUX
eurjchem-638	144	6	consistent	consistent	ADJ
eurjchem-638	144	7	with	with	ADP
eurjchem-638	144	8	our	our	PRON
eurjchem-638	144	9	previous	previous	ADJ
eurjchem-638	144	10	studies	study	NOUN
eurjchem-638	144	11	[	[	X
eurjchem-638	144	12	17,18	17,18	X
eurjchem-638	144	13	]	]	X
eurjchem-638	144	14	,	,	PUNCT
eurjchem-638	144	15	in	in	ADP
eurjchem-638	144	16	the	the	DET
eurjchem-638	144	17	sense	sense	NOUN
eurjchem-638	144	18	that	that	SCONJ
eurjchem-638	144	19	the	the	DET
eurjchem-638	144	20	oxo	oxo	NOUN
eurjchem-638	144	21	(	(	PUNCT
eurjchem-638	144	22	or	or	CCONJ
eurjchem-638	144	23	thione	thione	ADJ
eurjchem-638	144	24	)	)	PUNCT
eurjchem-638	144	25	group	group	NOUN
eurjchem-638	144	26	attached	attach	VERB
eurjchem-638	144	27	to	to	ADP
eurjchem-638	144	28	c2	c2	PROPN
eurjchem-638	144	29	should	should	AUX
eurjchem-638	144	30	be	be	AUX
eurjchem-638	144	31	more	more	ADV
eurjchem-638	144	32	basic	basic	ADJ
eurjchem-638	144	33	than	than	ADP
eurjchem-638	144	34	that	that	PRON
eurjchem-638	144	35	attached	attach	VERB
eurjchem-638	144	36	to	to	PART
eurjchem-638	144	37	c4	c4	VERB
eurjchem-638	144	38	.	.	PUNCT
eurjchem-638	145	1	additionally	additionally	ADV
eurjchem-638	145	2	,	,	PUNCT
eurjchem-638	145	3	sulfur	sulfur	NOUN
eurjchem-638	145	4	seems	seem	VERB
eurjchem-638	145	5	to	to	PART
eurjchem-638	145	6	be	be	AUX
eurjchem-638	145	7	more	more	ADV
eurjchem-638	145	8	basic	basic	ADJ
eurjchem-638	145	9	than	than	ADP
eurjchem-638	145	10	oxygen	oxygen	NOUN
eurjchem-638	145	11	.	.	PUNCT
eurjchem-638	146	1	also	also	ADV
eurjchem-638	146	2	,	,	PUNCT
eurjchem-638	146	3	the	the	DET
eurjchem-638	146	4	enoliztion	enoliztion	NOUN
eurjchem-638	146	5	process	process	NOUN
eurjchem-638	146	6	of	of	ADP
eurjchem-638	146	7	sulfur	sulfur	NOUN
eurjchem-638	146	8	atom	atom	NOUN
eurjchem-638	146	9	is	be	AUX
eurjchem-638	146	10	thermodynamically	thermodynamically	ADV
eurjchem-638	146	11	favored	favor	VERB
eurjchem-638	146	12	than	than	ADP
eurjchem-638	146	13	the	the	DET
eurjchem-638	146	14	oxygen	oxygen	NOUN
eurjchem-638	146	15	one	one	NUM
eurjchem-638	146	16	.	.	PUNCT
eurjchem-638	147	1	the	the	DET
eurjchem-638	147	2	same	same	ADJ
eurjchem-638	147	3	conclusion	conclusion	NOUN
eurjchem-638	147	4	can	can	AUX
eurjchem-638	147	5	also	also	ADV
eurjchem-638	147	6	be	be	AUX
eurjchem-638	147	7	reached	reach	VERB
eurjchem-638	147	8	if	if	SCONJ
eurjchem-638	147	9	we	we	PRON
eurjchem-638	147	10	follow	follow	VERB
eurjchem-638	147	11	the	the	DET
eurjchem-638	147	12	formation	formation	NOUN
eurjchem-638	147	13	of	of	ADP
eurjchem-638	147	14	the	the	DET
eurjchem-638	147	15	enolic	enolic	ADJ
eurjchem-638	147	16	structures	structure	NOUN
eurjchem-638	147	17	starting	start	VERB
eurjchem-638	147	18	from	from	ADP
eurjchem-638	147	19	the	the	DET
eurjchem-638	147	20	second	second	ADJ
eurjchem-638	147	21	most	most	ADV
eurjchem-638	147	22	stable	stable	ADJ
eurjchem-638	147	23	isomer	isomer	ADJ
eurjchem-638	147	24	,	,	PUNCT
eurjchem-638	147	25	hn1	hn1	NOUN
eurjchem-638	147	26	.	.	PUNCT
eurjchem-638	148	1	for	for	ADP
eurjchem-638	148	2	example	example	NOUN
eurjchem-638	148	3	,	,	PUNCT
eurjchem-638	148	4	for	for	ADP
eurjchem-638	148	5	all	all	DET
eurjchem-638	148	6	compounds	compound	VERB
eurjchem-638	148	7	the	the	DET
eurjchem-638	148	8	formation	formation	NOUN
eurjchem-638	148	9	of	of	ADP
eurjchem-638	148	10	1a‐hn1	1a‐hn1	NUM
eurjchem-638	148	11	is	be	AUX
eurjchem-638	148	12	thermodynamically	thermodynamically	ADV
eurjchem-638	148	13	more	more	ADV
eurjchem-638	148	14	favored	favor	VERB
eurjchem-638	148	15	than	than	ADP
eurjchem-638	148	16	2a‐hn1	2a‐hn1	NUM
eurjchem-638	148	17	.	.	PUNCT
eurjchem-638	149	1	it	it	PRON
eurjchem-638	149	2	is	be	AUX
eurjchem-638	149	3	also	also	ADV
eurjchem-638	149	4	worth	worth	ADJ
eurjchem-638	149	5	mention	mention	VERB
eurjchem-638	149	6	that	that	SCONJ
eurjchem-638	149	7	the	the	DET
eurjchem-638	149	8	formation	formation	NOUN
eurjchem-638	149	9	of	of	ADP
eurjchem-638	149	10	1a‐hn1	1a‐hn1	NUM
eurjchem-638	149	11	and	and	CCONJ
eurjchem-638	149	12	2a‐hn3	2a‐hn3	NUM
eurjchem-638	149	13	can	can	AUX
eurjchem-638	149	14	be	be	AUX
eurjchem-638	149	15	produced	produce	VERB
eurjchem-638	149	16	by	by	ADP
eurjchem-638	149	17	enoliztion	enoliztion	NOUN
eurjchem-638	149	18	of	of	ADP
eurjchem-638	149	19	the	the	DET
eurjchem-638	149	20	oxo	oxo	NOUN
eurjchem-638	149	21	(	(	PUNCT
eurjchem-638	149	22	or	or	CCONJ
eurjchem-638	149	23	thione	thione	ADJ
eurjchem-638	149	24	)	)	PUNCT
eurjchem-638	149	25	groups	group	NOUN
eurjchem-638	149	26	attached	attach	VERB
eurjchem-638	149	27	to	to	ADP
eurjchem-638	149	28	c2	c2	PROPN
eurjchem-638	149	29	and	and	CCONJ
eurjchem-638	149	30	c4	c4	NOUN
eurjchem-638	149	31	by	by	ADP
eurjchem-638	149	32	a	a	DET
eurjchem-638	149	33	1,3‐h	1,3‐h	NOUN
eurjchem-638	149	34	shift	shift	NOUN
eurjchem-638	149	35	from	from	ADP
eurjchem-638	149	36	the	the	DET
eurjchem-638	149	37	n3‐h	n3‐h	PROPN
eurjchem-638	149	38	.	.	PUNCT
eurjchem-638	150	1	the	the	DET
eurjchem-638	150	2	enolization	enolization	NOUN
eurjchem-638	150	3	mechanism	mechanism	NOUN
eurjchem-638	150	4	of	of	ADP
eurjchem-638	150	5	the	the	DET
eurjchem-638	150	6	oxo	oxo	NOUN
eurjchem-638	150	7	(	(	PUNCT
eurjchem-638	150	8	or	or	CCONJ
eurjchem-638	150	9	thione	thione	ADJ
eurjchem-638	150	10	)	)	PUNCT
eurjchem-638	150	11	groups	group	NOUN
eurjchem-638	150	12	attached	attach	VERB
eurjchem-638	150	13	to	to	ADP
eurjchem-638	150	14	c2	c2	PROPN
eurjchem-638	150	15	can	can	AUX
eurjchem-638	150	16	be	be	AUX
eurjchem-638	150	17	proceed	procee	VERB
eurjchem-638	150	18	either	either	CCONJ
eurjchem-638	150	19	by	by	ADP
eurjchem-638	150	20	a	a	DET
eurjchem-638	150	21	1,3‐h	1,3‐h	NOUN
eurjchem-638	150	22	shift	shift	NOUN
eurjchem-638	150	23	from	from	ADP
eurjchem-638	150	24	the	the	DET
eurjchem-638	150	25	n3	n3	NOUN
eurjchem-638	150	26	–	–	PUNCT
eurjchem-638	150	27	h	h	NOUN
eurjchem-638	150	28	group	group	NOUN
eurjchem-638	150	29	to	to	PART
eurjchem-638	150	30	yield	yield	VERB
eurjchem-638	150	31	species	specie	NOUN
eurjchem-638	150	32	1a‐hn1	1a‐hn1	NUM
eurjchem-638	150	33	or	or	CCONJ
eurjchem-638	150	34	by	by	ADP
eurjchem-638	150	35	a	a	DET
eurjchem-638	150	36	1,3‐h	1,3‐h	NOUN
eurjchem-638	150	37	shift	shift	NOUN
eurjchem-638	150	38	from	from	ADP
eurjchem-638	150	39	the	the	DET
eurjchem-638	150	40	n1‐h	n1‐h	PROPN
eurjchem-638	150	41	group	group	NOUN
eurjchem-638	150	42	to	to	PART
eurjchem-638	150	43	yield	yield	VERB
eurjchem-638	150	44	structure	structure	NOUN
eurjchem-638	150	45	4a‐hn3	4a‐hn3	NUM
eurjchem-638	150	46	.	.	PUNCT
eurjchem-638	151	1	although	although	SCONJ
eurjchem-638	151	2	,	,	PUNCT
eurjchem-638	151	3	our	our	PRON
eurjchem-638	151	4	results	result	NOUN
eurjchem-638	151	5	indicate	indicate	VERB
eurjchem-638	151	6	that	that	SCONJ
eurjchem-638	151	7	the	the	DET
eurjchem-638	151	8	two	two	NUM
eurjchem-638	151	9	tautomers	tautomer	NOUN
eurjchem-638	151	10	are	be	AUX
eurjchem-638	151	11	degenerate	degenerate	ADJ
eurjchem-638	151	12	,	,	PUNCT
eurjchem-638	151	13	the	the	DET
eurjchem-638	151	14	first	first	ADJ
eurjchem-638	151	15	mechanism	mechanism	NOUN
eurjchem-638	151	16	is	be	AUX
eurjchem-638	151	17	thermodynamically	thermodynamically	ADV
eurjchem-638	151	18	favored	favor	VERB
eurjchem-638	151	19	than	than	ADP
eurjchem-638	151	20	the	the	DET
eurjchem-638	151	21	second	second	ADJ
eurjchem-638	151	22	one	one	NUM
eurjchem-638	151	23	.	.	PUNCT
eurjchem-638	152	1	also	also	ADV
eurjchem-638	152	2	importantly	importantly	ADV
eurjchem-638	152	3	,	,	PUNCT
eurjchem-638	152	4	these	these	DET
eurjchem-638	152	5	mechanisms	mechanism	NOUN
eurjchem-638	152	6	are	be	AUX
eurjchem-638	152	7	thermodynamically	thermodynamically	ADV
eurjchem-638	152	8	favored	favor	VERB
eurjchem-638	152	9	when	when	SCONJ
eurjchem-638	152	10	the	the	DET
eurjchem-638	152	11	heteroatom	heteroatom	NOUN
eurjchem-638	152	12	attached	attach	VERB
eurjchem-638	152	13	to	to	ADP
eurjchem-638	152	14	c2	c2	PROPN
eurjchem-638	152	15	is	be	AUX
eurjchem-638	152	16	sulfur	sulfur	NOUN
eurjchem-638	152	17	in	in	ADP
eurjchem-638	152	18	all	all	DET
eurjchem-638	152	19	cases	case	NOUN
eurjchem-638	152	20	.	.	PUNCT
eurjchem-638	153	1	these	these	DET
eurjchem-638	153	2	findings	finding	NOUN
eurjchem-638	153	3	can	can	AUX
eurjchem-638	153	4	be	be	AUX
eurjchem-638	153	5	well	well	ADV
eurjchem-638	153	6	explained	explain	VERB
eurjchem-638	153	7	as	as	ADP
eurjchem-638	153	8	follow:,in	follow:,in	NOUN
eurjchem-638	153	9	compounds	compound	NOUN
eurjchem-638	153	10	2s4o	2s4o	NOUN
eurjchem-638	153	11	and	and	CCONJ
eurjchem-638	153	12	2s4s	2s4s	NOUN
eurjchem-638	153	13	,	,	PUNCT
eurjchem-638	153	14	on	on	ADP
eurjchem-638	153	15	going	go	VERB
eurjchem-638	153	16	from	from	ADP
eurjchem-638	153	17	hn3	hn3	NOUN
eurjchem-638	153	18	or	or	CCONJ
eurjchem-638	153	19	hn1	hn1	NOUN
eurjchem-638	153	20	to	to	ADP
eurjchem-638	153	21	either	either	CCONJ
eurjchem-638	153	22	4a‐hn3	4a‐hn3	NUM
eurjchem-638	153	23	or	or	CCONJ
eurjchem-638	153	24	1a‐hn1	1a‐hn1	NUM
eurjchem-638	153	25	a	a	DET
eurjchem-638	153	26	c	c	NOUN
eurjchem-638	153	27	=	=	SYM
eurjchem-638	153	28	s	s	NOUN
eurjchem-638	153	29	and	and	CCONJ
eurjchem-638	153	30	a	a	DET
eurjchem-638	153	31	n‐h	n‐h	PRON
eurjchem-638	153	32	bonds	bond	NOUN
eurjchem-638	153	33	are	be	AUX
eurjchem-638	153	34	replaced	replace	VERB
eurjchem-638	153	35	by	by	ADP
eurjchem-638	153	36	a	a	DET
eurjchem-638	153	37	c	c	NOUN
eurjchem-638	153	38	=	=	NOUN
eurjchem-638	153	39	n	n	NOUN
eurjchem-638	153	40	and	and	CCONJ
eurjchem-638	153	41	a	a	DET
eurjchem-638	153	42	s‐h	s‐h	PROPN
eurjchem-638	153	43	bonds	bond	NOUN
eurjchem-638	153	44	,	,	PUNCT
eurjchem-638	153	45	respectively	respectively	ADV
eurjchem-638	153	46	,	,	PUNCT
eurjchem-638	153	47	while	while	SCONJ
eurjchem-638	153	48	for	for	ADP
eurjchem-638	153	49	compounds	compound	NOUN
eurjchem-638	153	50	2o4s	2o4s	NUM
eurjchem-638	153	51	and	and	CCONJ
eurjchem-638	153	52	2o4o	2o4o	NOUN
eurjchem-638	153	53	one	one	NOUN
eurjchem-638	153	54	replaces	replace	VERB
eurjchem-638	153	55	a	a	DET
eurjchem-638	153	56	c	c	NOUN
eurjchem-638	153	57	=	=	NOUN
eurjchem-638	153	58	o	o	NOUN
eurjchem-638	153	59	and	and	CCONJ
eurjchem-638	153	60	a	a	DET
eurjchem-638	153	61	n‐h	n‐h	PROPN
eurjchem-638	153	62	bonds	bond	NOUN
eurjchem-638	153	63	by	by	ADP
eurjchem-638	153	64	a	a	DET
eurjchem-638	153	65	c	c	NOUN
eurjchem-638	153	66	=	=	NOUN
eurjchem-638	153	67	n	n	NOUN
eurjchem-638	153	68	and	and	CCONJ
eurjchem-638	153	69	a	a	DET
eurjchem-638	153	70	o‐h	o‐h	ADJ
eurjchem-638	153	71	bonds	bond	NOUN
eurjchem-638	153	72	.	.	PUNCT
eurjchem-638	154	1	however	however	ADV
eurjchem-638	154	2	an	an	DET
eurjchem-638	154	3	s‐h	s‐h	PROPN
eurjchem-638	154	4	bond	bond	NOUN
eurjchem-638	154	5	is	be	AUX
eurjchem-638	154	6	weaker	weak	ADJ
eurjchem-638	154	7	than	than	ADP
eurjchem-638	154	8	a	a	DET
eurjchem-638	154	9	n‐h	n‐h	ADJ
eurjchem-638	154	10	linkage	linkage	NOUN
eurjchem-638	154	11	,	,	PUNCT
eurjchem-638	154	12	a	a	DET
eurjchem-638	154	13	c	c	NOUN
eurjchem-638	154	14	=	=	NOUN
eurjchem-638	154	15	n	n	PRON
eurjchem-638	154	16	bond	bond	NOUN
eurjchem-638	154	17	is	be	AUX
eurjchem-638	154	18	significantly	significantly	ADV
eurjchem-638	154	19	stronger	strong	ADJ
eurjchem-638	154	20	than	than	ADP
eurjchem-638	154	21	a	a	DET
eurjchem-638	154	22	c	c	NOUN
eurjchem-638	154	23	=	=	SYM
eurjchem-638	154	24	s	s	PART
eurjchem-638	154	25	one	one	NUM
eurjchem-638	154	26	,	,	PUNCT
eurjchem-638	154	27	so	so	SCONJ
eurjchem-638	154	28	that	that	SCONJ
eurjchem-638	154	29	the	the	DET
eurjchem-638	154	30	overall	overall	ADJ
eurjchem-638	154	31	enolization	enolization	NOUN
eurjchem-638	154	32	process	process	NOUN
eurjchem-638	154	33	is	be	AUX
eurjchem-638	154	34	more	more	ADV
eurjchem-638	154	35	favorable	favorable	ADJ
eurjchem-638	154	36	for	for	ADP
eurjchem-638	154	37	2s4o	2s4o	NOUN
eurjchem-638	154	38	and	and	CCONJ
eurjchem-638	154	39	2s4s	2s4s	NOUN
eurjchem-638	154	40	than	than	ADP
eurjchem-638	154	41	for	for	ADP
eurjchem-638	154	42	compounds	compound	NOUN
eurjchem-638	154	43	2o4s	2o4s	NUM
eurjchem-638	154	44	and	and	CCONJ
eurjchem-638	154	45	2o4o	2o4o	NOUN
eurjchem-638	154	46	.	.	PUNCT
eurjchem-638	155	1	on	on	ADP
eurjchem-638	155	2	the	the	DET
eurjchem-638	155	3	other	other	ADJ
eurjchem-638	155	4	hand	hand	NOUN
eurjchem-638	155	5	,	,	PUNCT
eurjchem-638	155	6	when	when	SCONJ
eurjchem-638	155	7	these	these	DET
eurjchem-638	155	8	results	result	NOUN
eurjchem-638	155	9	are	be	AUX
eurjchem-638	155	10	compared	compare	VERB
eurjchem-638	155	11	with	with	ADP
eurjchem-638	155	12	those	those	PRON
eurjchem-638	155	13	obtained	obtain	VERB
eurjchem-638	155	14	for	for	ADP
eurjchem-638	155	15	the	the	DET
eurjchem-638	155	16	neutral	neutral	ADJ
eurjchem-638	155	17	[	[	X
eurjchem-638	155	18	17	17	NUM
eurjchem-638	155	19	]	]	PUNCT
eurjchem-638	155	20	and	and	CCONJ
eurjchem-638	155	21	the	the	DET
eurjchem-638	155	22	protonated	protonate	VERB
eurjchem-638	155	23	[	[	X
eurjchem-638	155	24	18	18	NUM
eurjchem-638	155	25	]	]	PUNCT
eurjchem-638	155	26	species	specie	NOUN
eurjchem-638	155	27	,	,	PUNCT
eurjchem-638	155	28	in	in	ADP
eurjchem-638	155	29	compound	compound	NOUN
eurjchem-638	155	30	2o4o	2o4o	NOUN
eurjchem-638	156	1	the	the	DET
eurjchem-638	156	2	activation	activation	NOUN
eurjchem-638	156	3	barriers	barrier	NOUN
eurjchem-638	156	4	of	of	ADP
eurjchem-638	156	5	the	the	DET
eurjchem-638	156	6	enolization	enolization	NOUN
eurjchem-638	156	7	process	process	NOUN
eurjchem-638	156	8	was	be	AUX
eurjchem-638	156	9	found	find	VERB
eurjchem-638	156	10	to	to	PART
eurjchem-638	156	11	be	be	AUX
eurjchem-638	156	12	12.7	12.7	NUM
eurjchem-638	156	13	and	and	CCONJ
eurjchem-638	156	14	7.9	7.9	NUM
eurjchem-638	156	15	kcal	kcal	NOUN
eurjchem-638	156	16	/	/	SYM
eurjchem-638	156	17	mol	mol	NOUN
eurjchem-638	156	18	lower	low	ADJ
eurjchem-638	156	19	than	than	ADP
eurjchem-638	156	20	those	those	PRON
eurjchem-638	156	21	obtained	obtain	VERB
eurjchem-638	156	22	for	for	ADP
eurjchem-638	156	23	the	the	DET
eurjchem-638	156	24	neutral[17	neutral[17	NOUN
eurjchem-638	156	25	]	]	PUNCT
eurjchem-638	156	26	and	and	CCONJ
eurjchem-638	156	27	protonated	protonate	VERB
eurjchem-638	156	28	[	[	PUNCT
eurjchem-638	156	29	18	18	NUM
eurjchem-638	156	30	]	]	PUNCT
eurjchem-638	156	31	species	specie	NOUN
eurjchem-638	156	32	,	,	PUNCT
eurjchem-638	156	33	respectively	respectively	ADV
eurjchem-638	156	34	.	.	PUNCT
eurjchem-638	157	1	in	in	ADP
eurjchem-638	157	2	summary	summary	NOUN
eurjchem-638	157	3	,	,	PUNCT
eurjchem-638	157	4	in	in	ADP
eurjchem-638	157	5	what	what	PRON
eurjchem-638	157	6	concerns	concern	VERB
eurjchem-638	157	7	the	the	DET
eurjchem-638	157	8	tautomer	tautomer	NOUN
eurjchem-638	157	9	stability	stability	NOUN
eurjchem-638	157	10	,	,	PUNCT
eurjchem-638	157	11	the	the	DET
eurjchem-638	157	12	most	most	ADV
eurjchem-638	157	13	important	important	ADJ
eurjchem-638	157	14	conclusion	conclusion	NOUN
eurjchem-638	157	15	is	be	AUX
eurjchem-638	157	16	that	that	SCONJ
eurjchem-638	157	17	for	for	ADP
eurjchem-638	157	18	2s4o	2s4o	NOUN
eurjchem-638	157	19	and	and	CCONJ
eurjchem-638	157	20	2o4s	2o4s	NUM
eurjchem-638	157	21	the	the	DET
eurjchem-638	157	22	most	most	ADV
eurjchem-638	157	23	stable	stable	ADJ
eurjchem-638	157	24	tautomer	tautomer	NOUN
eurjchem-638	157	25	is	be	AUX
eurjchem-638	157	26	the	the	DET
eurjchem-638	157	27	oxo‐thione	oxo‐thione	NUM
eurjchem-638	157	28	form	form	NOUN
eurjchem-638	157	29	.	.	PUNCT
eurjchem-638	158	1	similarly	similarly	ADV
eurjchem-638	158	2	,	,	PUNCT
eurjchem-638	158	3	for	for	ADP
eurjchem-638	158	4	2s2s	2s2s	NUM
eurjchem-638	158	5	and	and	CCONJ
eurjchem-638	158	6	2o4o	2o4o	NOUN
eurjchem-638	158	7	compounds	compound	VERB
eurjchem-638	158	8	the	the	DET
eurjchem-638	158	9	dithione	dithione	NOUN
eurjchem-638	158	10	and	and	CCONJ
eurjchem-638	158	11	the	the	DET
eurjchem-638	158	12	dioxo	dioxo	NOUN
eurjchem-638	158	13	forms	form	NOUN
eurjchem-638	158	14	,	,	PUNCT
eurjchem-638	158	15	respectively	respectively	ADV
eurjchem-638	158	16	,	,	PUNCT
eurjchem-638	158	17	are	be	AUX
eurjchem-638	158	18	the	the	DET
eurjchem-638	158	19	most	most	ADV
eurjchem-638	158	20	stable	stable	ADJ
eurjchem-638	158	21	ones	one	NOUN
eurjchem-638	158	22	.	.	PUNCT
eurjchem-638	159	1	on	on	ADP
eurjchem-638	159	2	the	the	DET
eurjchem-638	159	3	other	other	ADJ
eurjchem-638	159	4	hand	hand	NOUN
eurjchem-638	159	5	,	,	PUNCT
eurjchem-638	159	6	as	as	SCONJ
eurjchem-638	159	7	shown	show	VERB
eurjchem-638	159	8	in	in	ADP
eurjchem-638	159	9	figure	figure	NOUN
eurjchem-638	159	10	2	2	NUM
eurjchem-638	159	11	,	,	PUNCT
eurjchem-638	159	12	the	the	DET
eurjchem-638	159	13	energy	energy	NOUN
eurjchem-638	159	14	barriers	barrier	NOUN
eurjchem-638	159	15	connecting	connect	VERB
eurjchem-638	159	16	the	the	DET
eurjchem-638	159	17	different	different	ADJ
eurjchem-638	159	18	tautomers	tautomer	NOUN
eurjchem-638	159	19	are	be	AUX
eurjchem-638	159	20	very	very	ADV
eurjchem-638	159	21	high	high	ADJ
eurjchem-638	159	22	,	,	PUNCT
eurjchem-638	159	23	and	and	CCONJ
eurjchem-638	159	24	therefore	therefore	ADV
eurjchem-638	159	25	we	we	PRON
eurjchem-638	159	26	can	can	AUX
eurjchem-638	159	27	safely	safely	ADV
eurjchem-638	159	28	conclude	conclude	VERB
eurjchem-638	159	29	that	that	SCONJ
eurjchem-638	159	30	only	only	ADV
eurjchem-638	159	31	the	the	DET
eurjchem-638	159	32	aforementioned	aforementioned	ADJ
eurjchem-638	159	33	tautomers	tautomer	NOUN
eurjchem-638	159	34	will	will	AUX
eurjchem-638	159	35	exist	exist	VERB
eurjchem-638	159	36	in	in	ADP
eurjchem-638	159	37	the	the	DET
eurjchem-638	159	38	gas	gas	NOUN
eurjchem-638	159	39	phase	phase	NOUN
eurjchem-638	159	40	.	.	PUNCT
eurjchem-638	160	1	3.2	3.2	NUM
eurjchem-638	160	2	.	.	PUNCT
eurjchem-638	161	1	gas‐phase	gas‐phase	VERB
eurjchem-638	161	2	acidity	acidity	NOUN
eurjchem-638	161	3	in	in	ADP
eurjchem-638	161	4	table	table	NOUN
eurjchem-638	161	5	6	6	NUM
eurjchem-638	161	6	we	we	PRON
eurjchem-638	161	7	have	have	AUX
eurjchem-638	161	8	summarized	summarize	VERB
eurjchem-638	161	9	the	the	DET
eurjchem-638	161	10	calculated	calculate	VERB
eurjchem-638	161	11	acidities	acidity	NOUN
eurjchem-638	161	12	for	for	ADP
eurjchem-638	161	13	the	the	DET
eurjchem-638	161	14	neutral	neutral	ADJ
eurjchem-638	161	15	5‐methylhydantoin	5‐methylhydantoin	NOUN
eurjchem-638	161	16	and	and	CCONJ
eurjchem-638	161	17	its	its	PRON
eurjchem-638	161	18	thio	thio	NOUN
eurjchem-638	161	19	derivatives	derivative	NOUN
eurjchem-638	161	20	.	.	PUNCT
eurjchem-638	162	1	these	these	DET
eurjchem-638	162	2	values	value	NOUN
eurjchem-638	162	3	were	be	AUX
eurjchem-638	162	4	obtained	obtain	VERB
eurjchem-638	162	5	from	from	ADP
eurjchem-638	162	6	dft	dft	PROPN
eurjchem-638	162	7	calculations	calculation	NOUN
eurjchem-638	162	8	using	use	VERB
eurjchem-638	162	9	the	the	DET
eurjchem-638	162	10	b3lyp	b3lyp	NOUN
eurjchem-638	162	11	functional	functional	ADJ
eurjchem-638	162	12	at	at	ADP
eurjchem-638	162	13	6‐311g(d	6‐311g(d	NUM
eurjchem-638	162	14	,	,	PUNCT
eurjchem-638	162	15	p	p	NOUN
eurjchem-638	162	16	)	)	PUNCT
eurjchem-638	162	17	and	and	CCONJ
eurjchem-638	162	18	6‐311+g(2df,2p)//6‐311+g(d	6‐311+g(2df,2p)//6‐311+g(d	NUM
eurjchem-638	162	19	,	,	PUNCT
eurjchem-638	162	20	p	p	NOUN
eurjchem-638	162	21	)	)	PUNCT
eurjchem-638	162	22	basis	basis	NOUN
eurjchem-638	162	23	functions	function	NOUN
eurjchem-638	162	24	.	.	PUNCT
eurjchem-638	163	1	for	for	ADP
eurjchem-638	163	2	sake	sake	NOUN
eurjchem-638	163	3	of	of	ADP
eurjchem-638	163	4	comparison	comparison	NOUN
eurjchem-638	163	5	we	we	PRON
eurjchem-638	163	6	included	include	VERB
eurjchem-638	163	7	the	the	DET
eurjchem-638	163	8	acidity	acidity	NOUN
eurjchem-638	163	9	of	of	ADP
eurjchem-638	163	10	the	the	DET
eurjchem-638	163	11	radical	radical	ADJ
eurjchem-638	163	12	molecule	molecule	NOUN
eurjchem-638	163	13	at	at	ADP
eurjchem-638	163	14	the	the	DET
eurjchem-638	163	15	same	same	ADJ
eurjchem-638	163	16	basis	basis	NOUN
eurjchem-638	163	17	functions	function	NOUN
eurjchem-638	163	18	.	.	PUNCT
eurjchem-638	164	1	the	the	DET
eurjchem-638	164	2	full	full	ADJ
eurjchem-638	164	3	set	set	NOUN
eurjchem-638	164	4	of	of	ADP
eurjchem-638	164	5	data	datum	NOUN
eurjchem-638	164	6	(	(	PUNCT
eurjchem-638	164	7	total	total	ADJ
eurjchem-638	164	8	energies	energy	NOUN
eurjchem-638	164	9	,	,	PUNCT
eurjchem-638	164	10	zpe	zpe	NOUN
eurjchem-638	164	11	corrections	correction	NOUN
eurjchem-638	164	12	,	,	PUNCT
eurjchem-638	164	13	tce	tce	PROPN
eurjchem-638	164	14	and	and	CCONJ
eurjchem-638	164	15	tch	tch	PROPN
eurjchem-638	164	16	)	)	PUNCT
eurjchem-638	164	17	for	for	ADP
eurjchem-638	164	18	all	all	DET
eurjchem-638	164	19	species	specie	NOUN
eurjchem-638	164	20	under	under	ADP
eurjchem-638	164	21	investigation	investigation	NOUN
eurjchem-638	164	22	are	be	AUX
eurjchem-638	164	23	given	give	VERB
eurjchem-638	164	24	in	in	ADP
eurjchem-638	164	25	tables	table	NOUN
eurjchem-638	164	26	7	7	NUM
eurjchem-638	164	27	and	and	CCONJ
eurjchem-638	164	28	8	8	NUM
eurjchem-638	164	29	of	of	ADP
eurjchem-638	164	30	the	the	DET
eurjchem-638	164	31	supporting	support	VERB
eurjchem-638	164	32	information	information	NOUN
eurjchem-638	164	33	.	.	PUNCT
eurjchem-638	165	1	the	the	DET
eurjchem-638	165	2	analysis	analysis	NOUN
eurjchem-638	165	3	of	of	ADP
eurjchem-638	165	4	the	the	DET
eurjchem-638	165	5	data	datum	NOUN
eurjchem-638	165	6	listed	list	VERB
eurjchem-638	165	7	in	in	ADP
eurjchem-638	165	8	table	table	NOUN
eurjchem-638	165	9	6	6	NUM
eurjchem-638	165	10	indicates	indicate	VERB
eurjchem-638	165	11	that	that	SCONJ
eurjchem-638	165	12	the	the	DET
eurjchem-638	165	13	values	value	NOUN
eurjchem-638	165	14	obtained	obtain	VERB
eurjchem-638	165	15	from	from	ADP
eurjchem-638	165	16	the	the	DET
eurjchem-638	165	17	6‐311g(d	6‐311g(d	PROPN
eurjchem-638	165	18	,	,	PUNCT
eurjchem-638	165	19	p	p	NOUN
eurjchem-638	165	20	)	)	PUNCT
eurjchem-638	165	21	basis	basis	NOUN
eurjchem-638	165	22	function	function	NOUN
eurjchem-638	165	23	are	be	AUX
eurjchem-638	165	24	more	more	ADJ
eurjchem-638	165	25	than	than	ADP
eurjchem-638	165	26	8	8	NUM
eurjchem-638	165	27	kcal	kcal	NOUN
eurjchem-638	165	28	/	/	SYM
eurjchem-638	165	29	mol	mol	NOUN
eurjchem-638	165	30	higher	high	ADJ
eurjchem-638	165	31	than	than	ADP
eurjchem-638	165	32	those	those	PRON
eurjchem-638	165	33	obtained	obtain	VERB
eurjchem-638	165	34	using	use	VERB
eurjchem-638	165	35	6‐311+g(2fd,2p)//6‐311+g(d	6‐311+g(2fd,2p)//6‐311+g(d	NUM
eurjchem-638	165	36	,	,	PUNCT
eurjchem-638	165	37	p	p	NOUN
eurjchem-638	165	38	)	)	PUNCT
eurjchem-638	165	39	one	one	NUM
eurjchem-638	165	40	.	.	PUNCT
eurjchem-638	166	1	this	this	PRON
eurjchem-638	166	2	suggests	suggest	VERB
eurjchem-638	166	3	that	that	SCONJ
eurjchem-638	166	4	diffuse	diffuse	NOUN
eurjchem-638	166	5	functions	function	NOUN
eurjchem-638	166	6	are	be	AUX
eurjchem-638	166	7	required	require	VERB
eurjchem-638	166	8	to	to	PART
eurjchem-638	166	9	lower	lower	VERB
eurjchem-638	166	10	the	the	DET
eurjchem-638	166	11	computed	computed	ADJ
eurjchem-638	166	12	deprotonation	deprotonation	NOUN
eurjchem-638	166	13	energies	energy	NOUN
eurjchem-638	166	14	of	of	ADP
eurjchem-638	166	15	anions	anion	NOUN
eurjchem-638	166	16	[	[	X
eurjchem-638	166	17	5,6,28	5,6,28	NUM
eurjchem-638	166	18	]	]	X
eurjchem-638	166	19	.	.	PUNCT
eurjchem-638	167	1	as	as	SCONJ
eurjchem-638	167	2	it	it	PRON
eurjchem-638	167	3	is	be	AUX
eurjchem-638	167	4	found	find	VERB
eurjchem-638	167	5	in	in	ADP
eurjchem-638	167	6	literature	literature	NOUN
eurjchem-638	167	7	[	[	X
eurjchem-638	167	8	29,30	29,30	NUM
eurjchem-638	167	9	]	]	PUNCT
eurjchem-638	167	10	,	,	PUNCT
eurjchem-638	167	11	data	datum	NOUN
eurjchem-638	167	12	reported	report	VERB
eurjchem-638	167	13	in	in	ADP
eurjchem-638	167	14	table	table	NOUN
eurjchem-638	167	15	6	6	NUM
eurjchem-638	167	16	indicates	indicate	VERB
eurjchem-638	167	17	that	that	SCONJ
eurjchem-638	167	18	the	the	DET
eurjchem-638	167	19	most	most	ADV
eurjchem-638	167	20	acidic	acidic	ADJ
eurjchem-638	167	21	site	site	NOUN
eurjchem-638	167	22	of	of	ADP
eurjchem-638	167	23	5‐methylhydantoin	5‐methylhydantoin	NUM
eurjchem-638	167	24	and	and	CCONJ
eurjchem-638	167	25	its	its	PRON
eurjchem-638	167	26	thio	thio	NOUN
eurjchem-638	167	27	derivatives	derivative	NOUN
eurjchem-638	167	28	is	be	AUX
eurjchem-638	167	29	the	the	DET
eurjchem-638	167	30	n3‐h	n3‐h	PROPN
eurjchem-638	167	31	group	group	NOUN
eurjchem-638	167	32	.	.	PUNCT
eurjchem-638	168	1	it	it	PRON
eurjchem-638	168	2	is	be	AUX
eurjchem-638	168	3	noticed	notice	VERB
eurjchem-638	168	4	that	that	SCONJ
eurjchem-638	168	5	,	,	PUNCT
eurjchem-638	168	6	there	there	PRON
eurjchem-638	168	7	is	be	VERB
eurjchem-638	168	8	an	an	DET
eurjchem-638	168	9	inverse	inverse	NOUN
eurjchem-638	168	10	relationship	relationship	NOUN
eurjchem-638	168	11	between	between	ADP
eurjchem-638	168	12	the	the	DET
eurjchem-638	168	13	magnitude	magnitude	NOUN
eurjchem-638	168	14	of	of	ADP
eurjchem-638	168	15	the	the	DET
eurjchem-638	168	16	h298	h298	PROPN
eurjchem-638	168	17	and	and	CCONJ
eurjchem-638	168	18	the	the	DET
eurjchem-638	168	19	strength	strength	NOUN
eurjchem-638	168	20	of	of	ADP
eurjchem-638	168	21	the	the	DET
eurjchem-638	168	22	acid	acid	NOUN
eurjchem-638	168	23	.	.	PUNCT
eurjchem-638	169	1	the	the	PRON
eurjchem-638	169	2	larger	large	ADJ
eurjchem-638	169	3	the	the	DET
eurjchem-638	169	4	value	value	NOUN
eurjchem-638	169	5	of	of	ADP
eurjchem-638	169	6	the	the	DET
eurjchem-638	169	7	h298	h298	PROPN
eurjchem-638	169	8	,	,	PUNCT
eurjchem-638	169	9	the	the	DET
eurjchem-638	169	10	weaker	weak	ADJ
eurjchem-638	169	11	is	be	AUX
eurjchem-638	169	12	the	the	DET
eurjchem-638	169	13	acid	acid	NOUN
eurjchem-638	169	14	.	.	PUNCT
eurjchem-638	170	1	for	for	ADP
eurjchem-638	170	2	2o4o	2o4o	NUM
eurjchem-638	170	3	and	and	CCONJ
eurjchem-638	170	4	2o4s	2o4s	NUM
eurjchem-638	170	5	,	,	PUNCT
eurjchem-638	170	6	it	it	PRON
eurjchem-638	170	7	is	be	AUX
eurjchem-638	170	8	found	find	VERB
eurjchem-638	170	9	that	that	SCONJ
eurjchem-638	170	10	the	the	DET
eurjchem-638	170	11	acidity	acidity	NOUN
eurjchem-638	170	12	difference	difference	NOUN
eurjchem-638	170	13	between	between	ADP
eurjchem-638	170	14	n3	n3	NOUN
eurjchem-638	170	15	and	and	CCONJ
eurjchem-638	170	16	n1	n1	NOUN
eurjchem-638	170	17	atoms	atom	NOUN
eurjchem-638	170	18	is	be	AUX
eurjchem-638	170	19	quite	quite	ADV
eurjchem-638	170	20	substantial	substantial	ADJ
eurjchem-638	170	21	and	and	CCONJ
eurjchem-638	170	22	amounts	amount	VERB
eurjchem-638	170	23	to	to	ADP
eurjchem-638	170	24	about	about	ADP
eurjchem-638	170	25	5.0	5.0	NUM
eurjchem-638	170	26	kcal	kcal	NOUN
eurjchem-638	170	27	/	/	SYM
eurjchem-638	170	28	mol	mol	NOUN
eurjchem-638	170	29	in	in	ADP
eurjchem-638	170	30	favor	favor	NOUN
eurjchem-638	170	31	of	of	ADP
eurjchem-638	170	32	the	the	DET
eurjchem-638	170	33	former	former	NOUN
eurjchem-638	170	34	.	.	PUNCT
eurjchem-638	171	1	whereas	whereas	ADV
eurjchem-638	171	2	,	,	PUNCT
eurjchem-638	171	3	for	for	ADP
eurjchem-638	171	4	2s4o	2s4o	NOUN
eurjchem-638	171	5	and	and	CCONJ
eurjchem-638	171	6	2s4s	2s4s	NOUN
eurjchem-638	171	7	species	specie	NOUN
eurjchem-638	171	8	,	,	PUNCT
eurjchem-638	171	9	this	this	DET
eurjchem-638	171	10	acidity	acidity	NOUN
eurjchem-638	171	11	difference	difference	NOUN
eurjchem-638	171	12	decreases	decrease	VERB
eurjchem-638	171	13	to	to	ADP
eurjchem-638	171	14	about	about	ADP
eurjchem-638	171	15	1.0	1.0	NUM
eurjchem-638	171	16	kcal	kcal	NOUN
eurjchem-638	171	17	/	/	SYM
eurjchem-638	171	18	mol	mol	PROPN
eurjchem-638	171	19	.	.	PUNCT
eurjchem-638	172	1	the	the	DET
eurjchem-638	172	2	reason	reason	NOUN
eurjchem-638	172	3	for	for	ADP
eurjchem-638	172	4	this	this	DET
eurjchem-638	172	5	behavior	behavior	NOUN
eurjchem-638	172	6	is	be	AUX
eurjchem-638	172	7	probably	probably	ADV
eurjchem-638	172	8	due	due	ADJ
eurjchem-638	172	9	to	to	ADP
eurjchem-638	172	10	the	the	DET
eurjchem-638	172	11	high	high	ADJ
eurjchem-638	172	12	polarizability	polarizability	NOUN
eurjchem-638	172	13	and	and	CCONJ
eurjchem-638	172	14	size	size	NOUN
eurjchem-638	172	15	of	of	ADP
eurjchem-638	172	16	the	the	DET
eurjchem-638	172	17	sulfur	sulfur	NOUN
eurjchem-638	172	18	atom	atom	NOUN
eurjchem-638	172	19	attached	attach	VERB
eurjchem-638	172	20	to	to	ADP
eurjchem-638	172	21	c2	c2	PROPN
eurjchem-638	172	22	over	over	ADP
eurjchem-638	172	23	the	the	DET
eurjchem-638	172	24	oxygen	oxygen	NOUN
eurjchem-638	172	25	,	,	PUNCT
eurjchem-638	172	26	which	which	PRON
eurjchem-638	172	27	allows	allow	VERB
eurjchem-638	172	28	a	a	DET
eurjchem-638	172	29	delocalization	delocalization	NOUN
eurjchem-638	172	30	of	of	ADP
eurjchem-638	172	31	the	the	DET
eurjchem-638	172	32	negative	negative	ADJ
eurjchem-638	172	33	charge	charge	NOUN
eurjchem-638	172	34	at	at	ADP
eurjchem-638	172	35	both	both	DET
eurjchem-638	172	36	atoms	atom	NOUN
eurjchem-638	172	37	.	.	PUNCT
eurjchem-638	173	1	our	our	PRON
eurjchem-638	173	2	results	result	NOUN
eurjchem-638	173	3	suggest	suggest	VERB
eurjchem-638	173	4	that	that	SCONJ
eurjchem-638	173	5	the	the	DET
eurjchem-638	173	6	gas	gas	NOUN
eurjchem-638	173	7	phase	phase	NOUN
eurjchem-638	173	8	acidity	acidity	NOUN
eurjchem-638	173	9	trend	trend	NOUN
eurjchem-638	173	10	of	of	ADP
eurjchem-638	173	11	the	the	DET
eurjchem-638	173	12	molecules	molecule	NOUN
eurjchem-638	173	13	under	under	ADP
eurjchem-638	173	14	investigation	investigation	NOUN
eurjchem-638	173	15	is	be	AUX
eurjchem-638	173	16	as	as	ADP
eurjchem-638	173	17	follow	follow	VERB
eurjchem-638	173	18	:	:	PUNCT
eurjchem-638	173	19	2s4s	2s4s	NOUN
eurjchem-638	173	20	>	>	X
eurjchem-638	173	21	2s4o	2s4o	PROPN
eurjchem-638	173	22	>	>	X
eurjchem-638	173	23	2o4o	2o4o	PROPN
eurjchem-638	173	24	>	>	X
eurjchem-638	173	25	2o4o	2o4o	PROPN
eurjchem-638	173	26	,	,	PUNCT
eurjchem-638	173	27	which	which	PRON
eurjchem-638	173	28	agrees	agree	VERB
eurjchem-638	173	29	with	with	ADP
eurjchem-638	173	30	those	those	PRON
eurjchem-638	173	31	reported	report	VERB
eurjchem-638	173	32	experimentally	experimentally	ADV
eurjchem-638	173	33	[	[	X
eurjchem-638	173	34	29	29	NUM
eurjchem-638	173	35	]	]	PUNCT
eurjchem-638	173	36	.	.	PUNCT
eurjchem-638	174	1	experimental	experimental	ADJ
eurjchem-638	174	2	data	datum	NOUN
eurjchem-638	175	1	[	[	X
eurjchem-638	175	2	30	30	NUM
eurjchem-638	175	3	]	]	PUNCT
eurjchem-638	175	4	showed	show	VERB
eurjchem-638	175	5	that	that	SCONJ
eurjchem-638	175	6	2‐thiohydantoin	2‐thiohydantoin	NUM
eurjchem-638	175	7	(	(	PUNCT
eurjchem-638	175	8	pka=8.5	pka=8.5	PROPN
eurjchem-638	175	9	)	)	PUNCT
eurjchem-638	175	10	is	be	AUX
eurjchem-638	175	11	slightly	slightly	ADV
eurjchem-638	175	12	stronger	strong	ADJ
eurjchem-638	175	13	acid	acid	NOUN
eurjchem-638	175	14	than	than	ADP
eurjchem-638	175	15	hydantoin	hydantoin	ADJ
eurjchem-638	175	16	(	(	PUNCT
eurjchem-638	175	17	pka	pka	NOUN
eurjchem-638	175	18	=	=	NOUN
eurjchem-638	175	19	9.0	9.0	NUM
eurjchem-638	175	20	)	)	PUNCT
eurjchem-638	175	21	.	.	PUNCT
eurjchem-638	176	1	from	from	ADP
eurjchem-638	176	2	the	the	DET
eurjchem-638	176	3	results	result	NOUN
eurjchem-638	176	4	,	,	PUNCT
eurjchem-638	176	5	we	we	PRON
eurjchem-638	176	6	can	can	AUX
eurjchem-638	176	7	deduce	deduce	VERB
eurjchem-638	176	8	that	that	SCONJ
eurjchem-638	176	9	both	both	DET
eurjchem-638	176	10	nh	nh	PROPN
eurjchem-638	176	11	bonds	bond	NOUN
eurjchem-638	176	12	are	be	AUX
eurjchem-638	176	13	characterized	characterize	VERB
eurjchem-638	176	14	by	by	ADP
eurjchem-638	176	15	a	a	DET
eurjchem-638	176	16	weak	weak	ADJ
eurjchem-638	176	17	acidity	acidity	NOUN
eurjchem-638	176	18	,	,	PUNCT
eurjchem-638	176	19	which	which	PRON
eurjchem-638	176	20	is	be	AUX
eurjchem-638	176	21	sensibly	sensibly	ADV
eurjchem-638	176	22	lower	low	ADJ
eurjchem-638	176	23	than	than	ADP
eurjchem-638	176	24	that	that	PRON
eurjchem-638	176	25	of	of	ADP
eurjchem-638	176	26	uracil	uracil	NOUN
eurjchem-638	176	27	and	and	CCONJ
eurjchem-638	176	28	its	its	PRON
eurjchem-638	176	29	thio	thio	NOUN
eurjchem-638	176	30	derivatives	derivative	NOUN
eurjchem-638	176	31	(	(	PUNCT
eurjchem-638	176	32	320‐333	320‐333	NUM
eurjchem-638	176	33	kcal	kcal	NOUN
eurjchem-638	176	34	/	/	SYM
eurjchem-638	176	35	mol	mol	NOUN
eurjchem-638	176	36	)	)	PUNCT
eurjchem-638	177	1	[	[	X
eurjchem-638	177	2	5,6	5,6	NUM
eurjchem-638	177	3	]	]	PUNCT
eurjchem-638	177	4	and	and	CCONJ
eurjchem-638	177	5	higher	high	ADJ
eurjchem-638	177	6	than	than	ADP
eurjchem-638	177	7	that	that	PRON
eurjchem-638	177	8	of	of	ADP
eurjchem-638	177	9	formamide	formamide	ADV
eurjchem-638	177	10	(	(	PUNCT
eurjchem-638	177	11	359	359	NUM
eurjchem-638	177	12	kcal	kcal	NOUN
eurjchem-638	177	13	/	/	SYM
eurjchem-638	177	14	mol	mol	NOUN
eurjchem-638	177	15	)	)	PUNCT
eurjchem-638	177	16	,	,	PUNCT
eurjchem-638	177	17	n‐methylformamide	n‐methylformamide	X
eurjchem-638	177	18	(	(	PUNCT
eurjchem-638	177	19	~361	~361	NOUN
eurjchem-638	177	20	kcal	kcal	NOUN
eurjchem-638	177	21	/	/	SYM
eurjchem-638	177	22	mol	mol	NOUN
eurjchem-638	177	23	)	)	PUNCT
eurjchem-638	177	24	or	or	CCONJ
eurjchem-638	177	25	n‐methylacetamide	n‐methylacetamide	ADP
eurjchem-638	177	26	(	(	PUNCT
eurjchem-638	177	27	362	362	NUM
eurjchem-638	177	28	kcal	kcal	NOUN
eurjchem-638	177	29	/	/	SYM
eurjchem-638	177	30	mol	mol	NOUN
eurjchem-638	177	31	)	)	PUNCT
eurjchem-638	178	1	[	[	X
eurjchem-638	178	2	31	31	NUM
eurjchem-638	178	3	]	]	PUNCT
eurjchem-638	178	4	.	.	PUNCT
eurjchem-638	179	1	from	from	ADP
eurjchem-638	179	2	the	the	DET
eurjchem-638	179	3	results	result	NOUN
eurjchem-638	179	4	obtained	obtain	VERB
eurjchem-638	179	5	in	in	ADP
eurjchem-638	179	6	this	this	DET
eurjchem-638	179	7	study	study	NOUN
eurjchem-638	179	8	,	,	PUNCT
eurjchem-638	179	9	we	we	PRON
eurjchem-638	179	10	can	can	AUX
eurjchem-638	179	11	deduce	deduce	VERB
eurjchem-638	179	12	that	that	SCONJ
eurjchem-638	179	13	both	both	DET
eurjchem-638	179	14	nh	nh	PROPN
eurjchem-638	179	15	bonds	bond	NOUN
eurjchem-638	179	16	are	be	AUX
eurjchem-638	179	17	characterized	characterize	VERB
eurjchem-638	179	18	by	by	ADP
eurjchem-638	179	19	a	a	DET
eurjchem-638	179	20	weak	weak	ADJ
eurjchem-638	179	21	acidity	acidity	NOUN
eurjchem-638	179	22	,	,	PUNCT
eurjchem-638	179	23	which	which	PRON
eurjchem-638	179	24	is	be	AUX
eurjchem-638	179	25	sensibly	sensibly	ADV
eurjchem-638	179	26	lower	low	ADJ
eurjchem-638	179	27	than	than	ADP
eurjchem-638	179	28	that	that	PRON
eurjchem-638	179	29	of	of	ADP
eurjchem-638	179	30	uracil	uracil	NOUN
eurjchem-638	179	31	and	and	CCONJ
eurjchem-638	179	32	its	its	PRON
eurjchem-638	179	33	thio	thio	NOUN
eurjchem-638	179	34	derivatives	derivative	NOUN
eurjchem-638	179	35	(	(	PUNCT
eurjchem-638	179	36	320‐333	320‐333	NUM
eurjchem-638	179	37	kcal	kcal	NOUN
eurjchem-638	179	38	/	/	SYM
eurjchem-638	179	39	mol	mol	NOUN
eurjchem-638	179	40	)	)	PUNCT
eurjchem-638	180	1	[	[	X
eurjchem-638	180	2	5,6	5,6	NUM
eurjchem-638	180	3	]	]	PUNCT
eurjchem-638	180	4	and	and	CCONJ
eurjchem-638	180	5	higher	high	ADJ
eurjchem-638	180	6	than	than	ADP
eurjchem-638	180	7	that	that	PRON
eurjchem-638	180	8	of	of	ADP
eurjchem-638	180	9	formamide	formamide	ADV
eurjchem-638	180	10	(	(	PUNCT
eurjchem-638	180	11	359	359	NUM
eurjchem-638	180	12	kcal	kcal	NOUN
eurjchem-638	180	13	/	/	SYM
eurjchem-638	180	14	mol	mol	NOUN
eurjchem-638	180	15	)	)	PUNCT
eurjchem-638	180	16	,	,	PUNCT
eurjchem-638	180	17	n‐methylformamide	n‐methylformamide	X
eurjchem-638	180	18	(	(	PUNCT
eurjchem-638	180	19	~361	~361	NOUN
eurjchem-638	180	20	kcal	kcal	NOUN
eurjchem-638	180	21	/	/	SYM
eurjchem-638	180	22	mol	mol	NOUN
eurjchem-638	180	23	)	)	PUNCT
eurjchem-638	180	24	or	or	CCONJ
eurjchem-638	180	25	n‐	n‐	NOUN
eurjchem-638	180	26	methylacetamide	methylacetamide	NOUN
eurjchem-638	180	27	(	(	PUNCT
eurjchem-638	180	28	362	362	NUM
eurjchem-638	180	29	kcal	kcal	NOUN
eurjchem-638	180	30	/	/	SYM
eurjchem-638	180	31	mol)[31	mol)[31	PROPN
eurjchem-638	180	32	]	]	PUNCT
eurjchem-638	180	33	.	.	PUNCT
eurjchem-638	181	1	in	in	ADP
eurjchem-638	181	2	order	order	NOUN
eurjchem-638	181	3	to	to	PART
eurjchem-638	181	4	confirm	confirm	VERB
eurjchem-638	181	5	our	our	PRON
eurjchem-638	181	6	results	result	NOUN
eurjchem-638	181	7	concerning	concern	VERB
eurjchem-638	181	8	the	the	DET
eurjchem-638	181	9	acidity	acidity	NOUN
eurjchem-638	181	10	trend	trend	NOUN
eurjchem-638	181	11	of	of	ADP
eurjchem-638	181	12	the	the	DET
eurjchem-638	181	13	compounds	compound	NOUN
eurjchem-638	181	14	under	under	ADP
eurjchem-638	181	15	probe	probe	NOUN
eurjchem-638	181	16	,	,	PUNCT
eurjchem-638	181	17	an	an	DET
eurjchem-638	181	18	appropriate	appropriate	ADJ
eurjchem-638	181	19	isodesmic	isodesmic	ADJ
eurjchem-638	181	20	reaction	reaction	NOUN
eurjchem-638	181	21	has	have	AUX
eurjchem-638	181	22	been	be	AUX
eurjchem-638	181	23	considered	consider	VERB
eurjchem-638	181	24	.	.	PUNCT
eurjchem-638	182	1	reactions	reaction	NOUN
eurjchem-638	182	2	1	1	NUM
eurjchem-638	182	3	and	and	CCONJ
eurjchem-638	182	4	2	2	NUM
eurjchem-638	182	5	(	(	PUNCT
eurjchem-638	182	6	table	table	NOUN
eurjchem-638	182	7	9	9	NUM
eurjchem-638	182	8	)	)	PUNCT
eurjchem-638	182	9	permit	permit	VERB
eurjchem-638	182	10	us	we	PRON
eurjchem-638	182	11	to	to	PART
eurjchem-638	182	12	compare	compare	VERB
eurjchem-638	182	13	the	the	DET
eurjchem-638	182	14	relative	relative	ADJ
eurjchem-638	182	15	stability	stability	NOUN
eurjchem-638	182	16	of	of	ADP
eurjchem-638	182	17	both	both	DET
eurjchem-638	182	18	hn1	hn1	NOUN
eurjchem-638	182	19	and	and	CCONJ
eurjchem-638	182	20	hn3	hn3	ADJ
eurjchem-638	182	21	anions	anion	NOUN
eurjchem-638	182	22	for	for	ADP
eurjchem-638	182	23	the	the	DET
eurjchem-638	182	24	all	all	DET
eurjchem-638	182	25	the	the	DET
eurjchem-638	182	26	compounds	compound	NOUN
eurjchem-638	182	27	.	.	PUNCT
eurjchem-638	183	1	354	354	NUM
eurjchem-638	183	2	safi	safi	PROPN
eurjchem-638	183	3	/	/	SYM
eurjchem-638	183	4	european	european	PROPN
eurjchem-638	183	5	journal	journal	PROPN
eurjchem-638	183	6	of	of	ADP
eurjchem-638	183	7	chemistry	chemistry	NOUN
eurjchem-638	183	8	3	3	NUM
eurjchem-638	183	9	(	(	PUNCT
eurjchem-638	183	10	3	3	NUM
eurjchem-638	183	11	)	)	PUNCT
eurjchem-638	183	12	(	(	PUNCT
eurjchem-638	183	13	2012	2012	NUM
eurjchem-638	183	14	)	)	PUNCT
eurjchem-638	183	15	348‐355	348‐355	NUM
eurjchem-638	183	16	table	table	NOUN
eurjchem-638	183	17	7	7	NUM
eurjchem-638	183	18	.	.	PUNCT
eurjchem-638	184	1	b3lyp/6‐311g(d	b3lyp/6‐311g(d	PROPN
eurjchem-638	184	2	,	,	PUNCT
eurjchem-638	184	3	p	p	NOUN
eurjchem-638	184	4	)	)	PUNCT
eurjchem-638	184	5	optimized	optimize	VERB
eurjchem-638	184	6	energies	energy	NOUN
eurjchem-638	184	7	,	,	PUNCT
eurjchem-638	184	8	e	e	NOUN
eurjchem-638	184	9	,	,	PUNCT
eurjchem-638	184	10	zero‐point	zero‐point	VERB
eurjchem-638	184	11	energy	energy	NOUN
eurjchem-638	184	12	,	,	PUNCT
eurjchem-638	184	13	zpe	zpe	PROPN
eurjchem-638	184	14	,	,	PUNCT
eurjchem-638	184	15	thermal	thermal	ADJ
eurjchem-638	184	16	correction	correction	NOUN
eurjchem-638	184	17	to	to	ADP
eurjchem-638	184	18	energy	energy	NOUN
eurjchem-638	184	19	,	,	PUNCT
eurjchem-638	184	20	tce	tce	PROPN
eurjchem-638	184	21	,	,	PUNCT
eurjchem-638	184	22	thermal	thermal	ADJ
eurjchem-638	184	23	correction	correction	NOUN
eurjchem-638	184	24	to	to	PART
eurjchem-638	184	25	enthalpy	enthalpy	VERB
eurjchem-638	184	26	,	,	PUNCT
eurjchem-638	184	27	tch	tch	PROPN
eurjchem-638	184	28	,	,	PUNCT
eurjchem-638	184	29	of	of	ADP
eurjchem-638	184	30	the	the	DET
eurjchem-638	184	31	neutral	neutral	ADJ
eurjchem-638	184	32	and	and	CCONJ
eurjchem-638	184	33	cationic	cationic	ADJ
eurjchem-638	184	34	radicals	radical	NOUN
eurjchem-638	184	35	of	of	ADP
eurjchem-638	184	36	2o4o	2o4o	NUM
eurjchem-638	184	37	,	,	PUNCT
eurjchem-638	184	38	2s4o	2s4o	NOUN
eurjchem-638	184	39	,	,	PUNCT
eurjchem-638	184	40	2o4s	2o4s	NUM
eurjchem-638	184	41	and	and	CCONJ
eurjchem-638	184	42	2s4s	2s4s	NOUN
eurjchem-638	184	43	molecules	molecule	NOUN
eurjchem-638	184	44	.	.	PUNCT
eurjchem-638	185	1	all	all	DET
eurjchem-638	185	2	values	value	NOUN
eurjchem-638	185	3	are	be	AUX
eurjchem-638	185	4	in	in	ADP
eurjchem-638	185	5	hartree	hartree	NOUN
eurjchem-638	185	6	.	.	PUNCT
eurjchem-638	186	1	species	specie	NOUN
eurjchem-638	186	2	e	e	PROPN
eurjchem-638	186	3	zpe	zpe	PROPN
eurjchem-638	186	4	tce	tce	PROPN
eurjchem-638	186	5	tch	tch	PROPN
eurjchem-638	186	6	2o4o‐neutral	2o4o‐neutral	NUM
eurjchem-638	186	7	neutral	neutral	ADJ
eurjchem-638	186	8	‐416.1503667	‐416.1503667	NOUN
eurjchem-638	186	9	0.108394	0.108394	NUM
eurjchem-638	186	10	0.115724	0.115724	NUM
eurjchem-638	186	11	0.116669	0.116669	NUM
eurjchem-638	186	12	n1	n1	NOUN
eurjchem-638	186	13	‐415.5715871	‐415.5715871	NUM
eurjchem-638	186	14	0.094329	0.094329	NUM
eurjchem-638	186	15	0.101299	0.101299	NUM
eurjchem-638	186	16	0.102243	0.102243	NUM
eurjchem-638	186	17	n3	n3	ADJ
eurjchem-638	186	18	‐415.5799112	‐415.5799112	PROPN
eurjchem-638	186	19	0.094942	0.094942	NUM
eurjchem-638	186	20	0.101742	0.101742	NUM
eurjchem-638	186	21	0.102686	0.102686	NUM
eurjchem-638	186	22	2o4o‐radical	2o4o‐radical	NUM
eurjchem-638	186	23	neutral	neutral	ADJ
eurjchem-638	186	24	‐415.8013220	‐415.8013220	NOUN
eurjchem-638	186	25	0.105860	0.105860	NUM
eurjchem-638	186	26	0.113224	0.113224	NUM
eurjchem-638	186	27	0.114169	0.114169	NUM
eurjchem-638	186	28	n1	n1	PROPN
eurjchem-638	186	29	‐415.4713249	‐415.4713249	PROPN
eurjchem-638	186	30	0.094462	0.094462	NUM
eurjchem-638	186	31	0.1016	0.1016	NUM
eurjchem-638	186	32	0.102544	0.102544	NUM
eurjchem-638	186	33	n3	n3	NOUN
eurjchem-638	186	34	‐415.4713250	‐415.4713250	PROPN
eurjchem-638	186	35	0.093280	0.093280	NUM
eurjchem-638	186	36	0.100747	0.100747	NUM
eurjchem-638	186	37	0.101691	0.101691	NUM
eurjchem-638	186	38	2s4o‐neutral	2s4o‐neutral	NUM
eurjchem-638	186	39	neutral	neutral	ADJ
eurjchem-638	186	40	‐739.1077140	‐739.1077140	NUM
eurjchem-638	186	41	0.106177	0.106177	NUM
eurjchem-638	186	42	0.113817	0.113817	NUM
eurjchem-638	186	43	0.114761	0.114761	NUM
eurjchem-638	186	44	n1	n1	NOUN
eurjchem-638	186	45	‐738.5522520	‐738.5522520	NUM
eurjchem-638	186	46	0.092733	0.092733	NUM
eurjchem-638	186	47	0.100062	0.100062	NUM
eurjchem-638	186	48	0.101007	0.101007	NUM
eurjchem-638	186	49	n3	n3	ADJ
eurjchem-638	186	50	‐738.5524940	‐738.5524940	NOUN
eurjchem-638	186	51	0.092668	0.092668	NUM
eurjchem-638	186	52	0.099956	0.099956	NUM
eurjchem-638	186	53	0.100900	0.100900	NUM
eurjchem-638	186	54	2s4o‐radical	2s4o‐radical	ADJ
eurjchem-638	186	55	neutral	neutral	ADJ
eurjchem-638	186	56	‐738.7950590	‐738.7950590	NUM
eurjchem-638	186	57	0.105653	0.105653	NUM
eurjchem-638	186	58	0.113406	0.113406	NUM
eurjchem-638	186	59	0.114350	0.114350	NUM
eurjchem-638	186	60	n1	n1	NOUN
eurjchem-638	186	61	‐738.4399897	‐738.4399897	PROPN
eurjchem-638	186	62	0.092255	0.092255	NUM
eurjchem-638	186	63	0.099751	0.099751	NUM
eurjchem-638	186	64	0.100695	0.100695	NUM
eurjchem-638	186	65	n3	n3	ADJ
eurjchem-638	186	66	‐738.4287180	‐738.4287180	NOUN
eurjchem-638	186	67	0.092291	0.092291	NUM
eurjchem-638	186	68	0.099961	0.099961	NUM
eurjchem-638	186	69	0.100905	0.100905	NUM
eurjchem-638	186	70	2o4s‐neutral	2o4s‐neutral	NUM
eurjchem-638	186	71	neutral	neutral	ADJ
eurjchem-638	186	72	‐739.108544	‐739.108544	PROPN
eurjchem-638	186	73	0.106138	0.106138	NUM
eurjchem-638	186	74	0.113845	0.113845	NUM
eurjchem-638	186	75	0.114789	0.114789	NUM
eurjchem-638	186	76	n1	n1	NOUN
eurjchem-638	186	77	‐738.545945	‐738.545945	PROPN
eurjchem-638	186	78	0.092402	0.092402	NUM
eurjchem-638	186	79	0.099697	0.099697	NUM
eurjchem-638	186	80	0.100642	0.100642	NUM
eurjchem-638	186	81	n3	n3	ADJ
eurjchem-638	186	82	‐738.555045	‐738.555045	PROPN
eurjchem-638	186	83	0.092996	0.092996	NUM
eurjchem-638	186	84	0.100209	0.100209	NUM
eurjchem-638	186	85	0.101154	0.101154	NUM
eurjchem-638	186	86	2o4s‐radical	2o4s‐radical	NUM
eurjchem-638	186	87	neutral	neutral	ADJ
eurjchem-638	186	88	‐738.7916610	‐738.7916610	PROPN
eurjchem-638	186	89	0.105486	0.105486	NUM
eurjchem-638	186	90	0.113239	0.113239	NUM
eurjchem-638	186	91	0.114183	0.114183	NUM
eurjchem-638	186	92	n1	n1	NOUN
eurjchem-638	186	93	‐738.4306228	‐738.4306228	PROPN
eurjchem-638	186	94	0.092319	0.092319	NUM
eurjchem-638	186	95	0.099757	0.099757	NUM
eurjchem-638	186	96	0.100702	0.100702	NUM
eurjchem-638	186	97	n3	n3	ADJ
eurjchem-638	186	98	‐738.4327490	‐738.4327490	PROPN
eurjchem-638	186	99	0.092511	0.092511	NUM
eurjchem-638	186	100	0.10008	0.10008	NUM
eurjchem-638	186	101	0.101024	0.101024	NUM
eurjchem-638	186	102	2s4s‐neutral	2s4s‐neutral	NUM
eurjchem-638	186	103	neutral	neutral	ADJ
eurjchem-638	186	104	‐1062.065926	‐1062.065926	NUM
eurjchem-638	186	105	0.103997	0.103997	NUM
eurjchem-638	186	106	0.111957	0.111957	NUM
eurjchem-638	186	107	0.112901	0.112901	NUM
eurjchem-638	186	108	n1	n1	ADJ
eurjchem-638	186	109	‐1061.522989	‐1061.522989	PROPN
eurjchem-638	186	110	0.090781	0.090781	NUM
eurjchem-638	186	111	0.098411	0.098411	NUM
eurjchem-638	186	112	0.099356	0.099356	NUM
eurjchem-638	186	113	n3	n3	ADJ
eurjchem-638	186	114	‐1061.522866	‐1061.522866	PROPN
eurjchem-638	186	115	0.090482	0.090482	NUM
eurjchem-638	186	116	0.098242	0.098242	NUM
eurjchem-638	186	117	0.099186	0.099186	NUM
eurjchem-638	186	118	2s4s‐radical	2s4s‐radical	ADJ
eurjchem-638	186	119	neutral	neutral	ADJ
eurjchem-638	186	120	‐1061.758258	‐1061.758258	ADP
eurjchem-638	186	121	0.103163	0.103163	NUM
eurjchem-638	186	122	0.111128	0.111128	NUM
eurjchem-638	186	123	0.112072	0.112072	NUM
eurjchem-638	186	124	n1	n1	NOUN
eurjchem-638	186	125	‐1061.399692	‐1061.399692	NUM
eurjchem-638	186	126	0.090127	0.090127	NUM
eurjchem-638	186	127	0.097925	0.097925	NUM
eurjchem-638	186	128	0.098869	0.098869	NUM
eurjchem-638	186	129	n3	n3	NOUN
eurjchem-638	186	130	‐1061.392742	‐1061.392742	PUNCT
eurjchem-638	186	131	0.089747	0.089747	NUM
eurjchem-638	186	132	0.097600	0.097600	NUM
eurjchem-638	186	133	0.098544	0.098544	NUM
eurjchem-638	186	134	table	table	NOUN
eurjchem-638	186	135	8	8	NUM
eurjchem-638	186	136	.	.	PUNCT
eurjchem-638	187	1	b3lyp/6‐311+g(d	b3lyp/6‐311+g(d	X
eurjchem-638	187	2	,	,	PUNCT
eurjchem-638	187	3	p	p	NOUN
eurjchem-638	187	4	)	)	PUNCT
eurjchem-638	187	5	optimized	optimize	VERB
eurjchem-638	187	6	energies	energy	NOUN
eurjchem-638	187	7	,	,	PUNCT
eurjchem-638	187	8	e1	e1	PROPN
eurjchem-638	187	9	,	,	PUNCT
eurjchem-638	187	10	b3lyp/6‐311+g(2df,2p)/6‐311+g(d	b3lyp/6‐311+g(2df,2p)/6‐311+g(d	PROPN
eurjchem-638	187	11	,	,	PUNCT
eurjchem-638	187	12	p	p	NOUN
eurjchem-638	187	13	)	)	PUNCT
eurjchem-638	187	14	,	,	PUNCT
eurjchem-638	187	15	single	single	ADJ
eurjchem-638	187	16	point	point	NOUN
eurjchem-638	187	17	energy	energy	NOUN
eurjchem-638	187	18	,	,	PUNCT
eurjchem-638	187	19	e2	e2	PROPN
eurjchem-638	187	20	,	,	PUNCT
eurjchem-638	187	21	zero‐point	zero‐point	VERB
eurjchem-638	187	22	energy	energy	NOUN
eurjchem-638	187	23	,	,	PUNCT
eurjchem-638	187	24	zpe	zpe	PROPN
eurjchem-638	187	25	,	,	PUNCT
eurjchem-638	187	26	thermal	thermal	ADJ
eurjchem-638	187	27	correction	correction	NOUN
eurjchem-638	187	28	to	to	ADP
eurjchem-638	187	29	energy	energy	NOUN
eurjchem-638	187	30	,	,	PUNCT
eurjchem-638	187	31	tce	tce	PROPN
eurjchem-638	187	32	,	,	PUNCT
eurjchem-638	187	33	thermal	thermal	ADJ
eurjchem-638	187	34	correction	correction	NOUN
eurjchem-638	187	35	to	to	PART
eurjchem-638	187	36	enthalpy	enthalpy	VERB
eurjchem-638	187	37	,	,	PUNCT
eurjchem-638	187	38	tch	tch	PROPN
eurjchem-638	187	39	,	,	PUNCT
eurjchem-638	187	40	of	of	ADP
eurjchem-638	187	41	the	the	DET
eurjchem-638	187	42	neutral	neutral	ADJ
eurjchem-638	187	43	and	and	CCONJ
eurjchem-638	187	44	cationic	cationic	ADJ
eurjchem-638	187	45	radicals	radical	NOUN
eurjchem-638	187	46	of	of	ADP
eurjchem-638	187	47	2o4o	2o4o	NUM
eurjchem-638	187	48	,	,	PUNCT
eurjchem-638	187	49	2s4o	2s4o	NOUN
eurjchem-638	187	50	,	,	PUNCT
eurjchem-638	187	51	2o4s	2o4s	NUM
eurjchem-638	187	52	and	and	CCONJ
eurjchem-638	187	53	2s4s	2s4s	NOUN
eurjchem-638	187	54	molecules	molecule	NOUN
eurjchem-638	187	55	.	.	PUNCT
eurjchem-638	188	1	all	all	DET
eurjchem-638	188	2	values	value	NOUN
eurjchem-638	188	3	are	be	AUX
eurjchem-638	188	4	in	in	ADP
eurjchem-638	188	5	hartree	hartree	NOUN
eurjchem-638	188	6	.	.	PUNCT
eurjchem-638	189	1	species	species	NOUN
eurjchem-638	189	2	e1	e1	PROPN
eurjchem-638	189	3	e2	e2	PROPN
eurjchem-638	189	4	zpe	zpe	PROPN
eurjchem-638	189	5	tce	tce	PROPN
eurjchem-638	189	6	tch	tch	PROPN
eurjchem-638	189	7	2o4o‐radical	2o4o‐radical	PROPN
eurjchem-638	189	8	neutral	neutral	ADJ
eurjchem-638	189	9	‐415.8066260	‐415.8066260	PROPN
eurjchem-638	189	10	‐415.8315030	‐415.8315030	PROPN
eurjchem-638	189	11	0.105699	0.105699	NUM
eurjchem-638	189	12	0.113085	0.113085	NUM
eurjchem-638	189	13	0.114029	0.114029	NUM
eurjchem-638	189	14	n1	n1	NOUN
eurjchem-638	189	15	‐415.4821725	‐415.4821725	ADV
eurjchem-638	189	16	‐415.5058033	‐415.5058033	VERB
eurjchem-638	189	17	0.094266	0.094266	NUM
eurjchem-638	189	18	0.101435	0.101435	NUM
eurjchem-638	189	19	0.102379	0.102379	NUM
eurjchem-638	189	20	n3	n3	NOUN
eurjchem-638	189	21	‐415.4610542	‐415.4610542	PROPN
eurjchem-638	189	22	‐415.4848640	‐415.4848640	PROPN
eurjchem-638	189	23	0.093121	0.093121	NUM
eurjchem-638	189	24	0.100618	0.100618	NUM
eurjchem-638	190	1	0.101562	0.101562	NUM
eurjchem-638	190	2	2s4o‐radical	2s4o‐radical	ADJ
eurjchem-638	190	3	neutral	neutral	ADJ
eurjchem-638	190	4	‐738.8012690	‐738.8012690	PROPN
eurjchem-638	190	5	‐738.8278380	‐738.8278380	PROPN
eurjchem-638	190	6	0.105454	0.105454	NUM
eurjchem-638	190	7	0.113250	0.113250	NUM
eurjchem-638	190	8	0.114195	0.114195	NUM
eurjchem-638	190	9	n1	n1	NOUN
eurjchem-638	190	10	‐738.4494504	‐738.4494504	PROPN
eurjchem-638	190	11	‐738.4614016	‐738.4614016	PROPN
eurjchem-638	190	12	0.092133	0.092133	NUM
eurjchem-638	190	13	0.099645	0.099645	NUM
eurjchem-638	190	14	0.100589	0.100589	NUM
eurjchem-638	190	15	n3	n3	PROPN
eurjchem-638	190	16	‐738.4391405	‐738.4391405	PROPN
eurjchem-638	190	17	‐738.4639790	‐738.4639790	VERB
eurjchem-638	190	18	0.092315	0.092315	NUM
eurjchem-638	190	19	0.099969	0.099969	NUM
eurjchem-638	190	20	0.100913	0.100913	NUM
eurjchem-638	190	21	2o4s‐radical	2o4s‐radical	NUM
eurjchem-638	190	22	neutral	neutral	ADJ
eurjchem-638	190	23	‐738.7975870	‐738.7975870	PROPN
eurjchem-638	190	24	‐738.8240070	‐738.8240070	NUM
eurjchem-638	191	1	0.105340	0.105340	NUM
eurjchem-638	191	2	0.113118	0.113118	NUM
eurjchem-638	191	3	0.114062	0.114062	NUM
eurjchem-638	191	4	n1	n1	PROPN
eurjchem-638	191	5	‐738.4386779	‐738.4386779	PROPN
eurjchem-638	191	6	‐738.4628818	‐738.4628818	NUM
eurjchem-638	191	7	0.092125	0.092125	NUM
eurjchem-638	191	8	0.099597	0.099597	NUM
eurjchem-638	191	9	0.100541	0.100541	NUM
eurjchem-638	191	10	n3	n3	VERB
eurjchem-638	191	11	‐738.4430888	‐738.4430888	PROPN
eurjchem-638	191	12	‐738.4676920	‐738.4676920	NUM
eurjchem-638	191	13	0.092466	0.092466	NUM
eurjchem-638	191	14	0.100049	0.100049	NUM
eurjchem-638	191	15	0.100993	0.100993	NUM
eurjchem-638	191	16	2s4s‐radical	2s4s‐radical	ADJ
eurjchem-638	191	17	neutral	neutral	ADJ
eurjchem-638	191	18	‐1061.763577	‐1061.763577	PRON
eurjchem-638	191	19	‐1061.790435	‐1061.790435	NUM
eurjchem-638	191	20	0.102948	0.102948	NUM
eurjchem-638	191	21	0.110960	0.110960	NUM
eurjchem-638	191	22	0.111904	0.111904	NUM
eurjchem-638	191	23	n1	n1	PROPN
eurjchem-638	191	24	‐1061.406195	‐1061.406195	ADP
eurjchem-638	191	25	‐1061.419329	‐1061.419329	X
eurjchem-638	191	26	0.089998	0.089998	NUM
eurjchem-638	191	27	0.097814	0.097814	NUM
eurjchem-638	191	28	0.098758	0.098758	NUM
eurjchem-638	191	29	n3	n3	PROPN
eurjchem-638	191	30	‐1061.400349	‐1061.400349	NOUN
eurjchem-638	191	31	‐1061.425133	‐1061.425133	VERB
eurjchem-638	191	32	0.089574	0.089574	NUM
eurjchem-638	191	33	0.097463	0.097463	NUM
eurjchem-638	191	34	0.098407	0.098407	NUM
eurjchem-638	191	35	table	table	NOUN
eurjchem-638	191	36	9	9	NUM
eurjchem-638	191	37	.	.	PUNCT
eurjchem-638	191	38	relative	relative	ADJ
eurjchem-638	191	39	stability	stability	NOUN
eurjchem-638	191	40	of	of	ADP
eurjchem-638	191	41	both	both	DET
eurjchem-638	191	42	hn1	hn1	NOUN
eurjchem-638	191	43	and	and	CCONJ
eurjchem-638	191	44	hn3	hn3	ADJ
eurjchem-638	191	45	anions	anion	NOUN
eurjchem-638	191	46	by	by	ADP
eurjchem-638	191	47	using	use	VERB
eurjchem-638	191	48	an	an	DET
eurjchem-638	191	49	appropriate	appropriate	ADJ
eurjchem-638	191	50	isodesmic	isodesmic	ADJ
eurjchem-638	191	51	reaction	reaction	NOUN
eurjchem-638	191	52	species	specie	NOUN
eurjchem-638	191	53	reaction	reaction	NOUN
eurjchem-638	191	54	e	e	PROPN
eurjchem-638	191	55	,	,	PUNCT
eurjchem-638	191	56	kcal	kcal	PROPN
eurjchem-638	191	57	/	/	SYM
eurjchem-638	191	58	mol	mol	ADP
eurjchem-638	191	59	2o4o	2o4o	NUM
eurjchem-638	191	60	2s4o	2s4o	NOUN
eurjchem-638	191	61	2o4s	2o4s	NUM
eurjchem-638	191	62	2s4s	2s4s	NOUN
eurjchem-638	191	63	(	(	PUNCT
eurjchem-638	191	64	1	1	NUM
eurjchem-638	191	65	)	)	PUNCT
eurjchem-638	191	66	hn1	hn1	NOUN
eurjchem-638	191	67	‐isomer	‐isomer	NUM
eurjchem-638	191	68	‐67.6	‐67.6	NUM
eurjchem-638	191	69	‐77.0	‐77.0	NUM
eurjchem-638	191	70	‐74.2	‐74.2	NOUN
eurjchem-638	191	71	‐82.3	‐82.3	X
eurjchem-638	191	72	(	(	PUNCT
eurjchem-638	191	73	2	2	X
eurjchem-638	191	74	)	)	PUNCT
eurjchem-638	191	75	hn3‐	hn3‐	NOUN
eurjchem-638	191	76	isomer	isomer	ADJ
eurjchem-638	191	77	‐72.2	‐72.2	NUM
eurjchem-638	191	78	‐77.9	‐77.9	X
eurjchem-638	191	79	‐78.7	‐78.7	X
eurjchem-638	191	80	‐83.1	‐83.1	VERB
eurjchem-638	191	81	the	the	DET
eurjchem-638	191	82	first	first	ADJ
eurjchem-638	191	83	conspicuous	conspicuous	ADJ
eurjchem-638	191	84	fact	fact	NOUN
eurjchem-638	191	85	is	be	AUX
eurjchem-638	191	86	that	that	SCONJ
eurjchem-638	191	87	both	both	DET
eurjchem-638	191	88	reactions	reaction	NOUN
eurjchem-638	191	89	1	1	NUM
eurjchem-638	191	90	and	and	CCONJ
eurjchem-638	191	91	2	2	NUM
eurjchem-638	191	92	are	be	AUX
eurjchem-638	191	93	endothermic	endothermic	ADJ
eurjchem-638	191	94	,	,	PUNCT
eurjchem-638	191	95	which	which	PRON
eurjchem-638	191	96	indicates	indicate	VERB
eurjchem-638	191	97	that	that	SCONJ
eurjchem-638	191	98	both	both	PRON
eurjchem-638	191	99	hn1	hn1	NOUN
eurjchem-638	191	100	and	and	CCONJ
eurjchem-638	191	101	hn3	hn3	PROPN
eurjchem-638	191	102	isomers	isomer	NOUN
eurjchem-638	191	103	are	be	AUX
eurjchem-638	191	104	stabilized	stabilize	VERB
eurjchem-638	191	105	upon	upon	SCONJ
eurjchem-638	191	106	deprotonation	deprotonation	NOUN
eurjchem-638	191	107	.	.	PUNCT
eurjchem-638	192	1	it	it	PRON
eurjchem-638	192	2	was	be	AUX
eurjchem-638	192	3	found	find	VERB
eurjchem-638	192	4	that	that	SCONJ
eurjchem-638	192	5	the	the	DET
eurjchem-638	192	6	stabilization	stabilization	NOUN
eurjchem-638	192	7	energy	energy	NOUN
eurjchem-638	192	8	is	be	AUX
eurjchem-638	192	9	greater	great	ADJ
eurjchem-638	192	10	for	for	ADP
eurjchem-638	192	11	the	the	DET
eurjchem-638	192	12	hn3	hn3	ADJ
eurjchem-638	192	13	isomer	isomer	NOUN
eurjchem-638	192	14	than	than	ADP
eurjchem-638	192	15	the	the	DET
eurjchem-638	192	16	hn1	hn1	NOUN
eurjchem-638	192	17	isomer	isomer	PROPN
eurjchem-638	192	18	,	,	PUNCT
eurjchem-638	192	19	indicating	indicate	VERB
eurjchem-638	192	20	that	that	SCONJ
eurjchem-638	192	21	the	the	DET
eurjchem-638	192	22	n3‐h	n3‐h	PROPN
eurjchem-638	192	23	group	group	NOUN
eurjchem-638	192	24	is	be	AUX
eurjchem-638	192	25	more	more	ADV
eurjchem-638	192	26	acidic	acidic	ADJ
eurjchem-638	192	27	than	than	ADP
eurjchem-638	192	28	the	the	DET
eurjchem-638	192	29	n1‐h	n1‐h	NOUN
eurjchem-638	192	30	(	(	PUNCT
eurjchem-638	192	31	table	table	NOUN
eurjchem-638	192	32	9	9	NUM
eurjchem-638	192	33	)	)	PUNCT
eurjchem-638	192	34	.	.	PUNCT
eurjchem-638	193	1	the	the	DET
eurjchem-638	193	2	results	result	NOUN
eurjchem-638	193	3	presented	present	VERB
eurjchem-638	193	4	in	in	ADP
eurjchem-638	193	5	chart	chart	NOUN
eurjchem-638	193	6	1	1	NUM
eurjchem-638	193	7	show	show	VERB
eurjchem-638	193	8	that	that	SCONJ
eurjchem-638	193	9	the	the	DET
eurjchem-638	193	10	deprotonated	deprotonated	ADJ
eurjchem-638	193	11	anions	anion	NOUN
eurjchem-638	193	12	in	in	ADP
eurjchem-638	193	13	the	the	DET
eurjchem-638	193	14	case	case	NOUN
eurjchem-638	193	15	of	of	ADP
eurjchem-638	193	16	the	the	DET
eurjchem-638	193	17	2s4s	2s4s	NOUN
eurjchem-638	193	18	compound	compound	NOUN
eurjchem-638	193	19	are	be	AUX
eurjchem-638	193	20	the	the	DET
eurjchem-638	193	21	most	most	ADV
eurjchem-638	193	22	stable	stable	ADJ
eurjchem-638	193	23	anions	anion	NOUN
eurjchem-638	193	24	among	among	ADP
eurjchem-638	193	25	all	all	DET
eurjchem-638	193	26	the	the	DET
eurjchem-638	193	27	species	specie	NOUN
eurjchem-638	193	28	under	under	ADP
eurjchem-638	193	29	probe	probe	NOUN
eurjchem-638	193	30	.	.	PUNCT
eurjchem-638	194	1	therefore	therefore	ADV
eurjchem-638	194	2	,	,	PUNCT
eurjchem-638	194	3	the	the	DET
eurjchem-638	194	4	relative	relative	ADJ
eurjchem-638	194	5	stability	stability	NOUN
eurjchem-638	194	6	trend	trend	NOUN
eurjchem-638	194	7	might	might	AUX
eurjchem-638	194	8	be	be	AUX
eurjchem-638	194	9	arranged	arrange	VERB
eurjchem-638	194	10	as	as	ADP
eurjchem-638	194	11	safi	safi	PROPN
eurjchem-638	194	12	/	/	SYM
eurjchem-638	194	13	european	european	PROPN
eurjchem-638	194	14	journal	journal	PROPN
eurjchem-638	194	15	of	of	ADP
eurjchem-638	194	16	chemistry	chemistry	NOUN
eurjchem-638	194	17	3	3	NUM
eurjchem-638	194	18	(	(	PUNCT
eurjchem-638	194	19	3	3	NUM
eurjchem-638	194	20	)	)	PUNCT
eurjchem-638	194	21	(	(	PUNCT
eurjchem-638	194	22	2012	2012	NUM
eurjchem-638	194	23	)	)	PUNCT
eurjchem-638	195	1	348‐355	348‐355	NUM
eurjchem-638	195	2	355	355	NUM
eurjchem-638	195	3	follow	follow	NOUN
eurjchem-638	195	4	:	:	PUNCT
eurjchem-638	195	5	2s4s	2s4s	NOUN
eurjchem-638	195	6	>	>	X
eurjchem-638	195	7	2o4s	2o4s	NUM
eurjchem-638	195	8	>	>	X
eurjchem-638	195	9	224o	224o	PROPN
eurjchem-638	195	10	>	>	X
eurjchem-638	195	11	2o4o	2o4o	NUM
eurjchem-638	195	12	,	,	PUNCT
eurjchem-638	195	13	in	in	ADP
eurjchem-638	195	14	agreement	agreement	NOUN
eurjchem-638	195	15	with	with	ADP
eurjchem-638	195	16	our	our	PRON
eurjchem-638	195	17	previous	previous	ADJ
eurjchem-638	195	18	arrangement	arrangement	NOUN
eurjchem-638	195	19	based	base	VERB
eurjchem-638	195	20	on	on	ADP
eurjchem-638	195	21	the	the	DET
eurjchem-638	195	22	deprotonation	deprotonation	NOUN
eurjchem-638	195	23	energies	energy	NOUN
eurjchem-638	195	24	.	.	PUNCT
eurjchem-638	196	1	as	as	SCONJ
eurjchem-638	196	2	it	it	PRON
eurjchem-638	196	3	has	have	AUX
eurjchem-638	196	4	been	be	AUX
eurjchem-638	196	5	shown	show	VERB
eurjchem-638	196	6	above	above	ADP
eurjchem-638	196	7	,	,	PUNCT
eurjchem-638	196	8	the	the	DET
eurjchem-638	196	9	most	most	ADV
eurjchem-638	196	10	acidic	acidic	ADJ
eurjchem-638	196	11	site	site	NOUN
eurjchem-638	196	12	of	of	ADP
eurjchem-638	196	13	the	the	DET
eurjchem-638	196	14	neutral	neutral	ADJ
eurjchem-638	196	15	5‐methylhydantoin	5‐methylhydantoin	NOUN
eurjchem-638	196	16	and	and	CCONJ
eurjchem-638	196	17	it	it	PRON
eurjchem-638	196	18	thio	thio	NOUN
eurjchem-638	196	19	derivatives	derivative	NOUN
eurjchem-638	196	20	is	be	AUX
eurjchem-638	196	21	the	the	DET
eurjchem-638	196	22	n3‐h	n3‐h	PROPN
eurjchem-638	196	23	group	group	NOUN
eurjchem-638	196	24	.	.	PUNCT
eurjchem-638	197	1	our	our	PRON
eurjchem-638	197	2	results	result	NOUN
eurjchem-638	197	3	for	for	ADP
eurjchem-638	197	4	the	the	DET
eurjchem-638	197	5	neutral	neutral	ADJ
eurjchem-638	197	6	radicals	radical	NOUN
eurjchem-638	197	7	indicate	indicate	VERB
eurjchem-638	197	8	that	that	SCONJ
eurjchem-638	197	9	this	this	PRON
eurjchem-638	197	10	is	be	AUX
eurjchem-638	197	11	also	also	ADV
eurjchem-638	197	12	the	the	DET
eurjchem-638	197	13	case	case	NOUN
eurjchem-638	197	14	in	in	ADP
eurjchem-638	197	15	all	all	DET
eurjchem-638	197	16	cases	case	NOUN
eurjchem-638	197	17	.	.	PUNCT
eurjchem-638	198	1	it	it	PRON
eurjchem-638	198	2	is	be	AUX
eurjchem-638	198	3	worth	worth	ADJ
eurjchem-638	198	4	to	to	PART
eurjchem-638	198	5	mention	mention	VERB
eurjchem-638	198	6	that	that	SCONJ
eurjchem-638	198	7	the	the	DET
eurjchem-638	198	8	radical	radical	ADJ
eurjchem-638	198	9	cations	cation	NOUN
eurjchem-638	198	10	have	have	AUX
eurjchem-638	198	11	been	be	AUX
eurjchem-638	198	12	obtained	obtain	VERB
eurjchem-638	198	13	by	by	ADP
eurjchem-638	198	14	ionization	ionization	NOUN
eurjchem-638	198	15	of	of	ADP
eurjchem-638	198	16	the	the	DET
eurjchem-638	198	17	neutral	neutral	ADJ
eurjchem-638	198	18	molecules	molecule	NOUN
eurjchem-638	198	19	and	and	CCONJ
eurjchem-638	198	20	then	then	ADV
eurjchem-638	198	21	by	by	ADP
eurjchem-638	198	22	deprotonation	deprotonation	NOUN
eurjchem-638	198	23	of	of	ADP
eurjchem-638	198	24	the	the	DET
eurjchem-638	198	25	acidic	acidic	ADJ
eurjchem-638	198	26	sites	site	NOUN
eurjchem-638	198	27	in	in	ADP
eurjchem-638	198	28	the	the	DET
eurjchem-638	198	29	ionized	ionized	ADJ
eurjchem-638	198	30	structures	structure	NOUN
eurjchem-638	198	31	(	(	PUNCT
eurjchem-638	198	32	scheme	scheme	NOUN
eurjchem-638	198	33	2	2	NUM
eurjchem-638	198	34	)	)	PUNCT
eurjchem-638	198	35	.	.	PUNCT
eurjchem-638	199	1	our	our	PRON
eurjchem-638	199	2	results	result	NOUN
eurjchem-638	199	3	show	show	VERB
eurjchem-638	199	4	some	some	DET
eurjchem-638	199	5	significant	significant	ADJ
eurjchem-638	199	6	changes	change	NOUN
eurjchem-638	199	7	,	,	PUNCT
eurjchem-638	199	8	however	however	ADV
eurjchem-638	199	9	,	,	PUNCT
eurjchem-638	199	10	as	as	ADV
eurjchem-638	199	11	far	far	ADV
eurjchem-638	199	12	as	as	SCONJ
eurjchem-638	199	13	the	the	DET
eurjchem-638	199	14	acidity	acidity	NOUN
eurjchem-638	199	15	of	of	ADP
eurjchem-638	199	16	their	their	PRON
eurjchem-638	199	17	radical	radical	ADJ
eurjchem-638	199	18	cations	cation	NOUN
eurjchem-638	199	19	is	be	AUX
eurjchem-638	199	20	concerned	concern	VERB
eurjchem-638	199	21	.	.	PUNCT
eurjchem-638	200	1	as	as	SCONJ
eurjchem-638	200	2	should	should	AUX
eurjchem-638	200	3	be	be	AUX
eurjchem-638	200	4	expected	expect	VERB
eurjchem-638	200	5	,	,	PUNCT
eurjchem-638	200	6	the	the	DET
eurjchem-638	200	7	5‐	5‐	NUM
eurjchem-638	200	8	methylhydantoin	methylhydantoin	NOUN
eurjchem-638	200	9	and	and	CCONJ
eurjchem-638	200	10	thiohydantoin	thiohydantoin	VERB
eurjchem-638	200	11	radical	radical	ADJ
eurjchem-638	200	12	cations	cation	NOUN
eurjchem-638	200	13	are	be	AUX
eurjchem-638	200	14	more	more	ADV
eurjchem-638	200	15	acidic	acidic	ADJ
eurjchem-638	200	16	than	than	ADP
eurjchem-638	200	17	the	the	DET
eurjchem-638	200	18	corresponding	corresponding	ADJ
eurjchem-638	200	19	neutrals	neutral	NOUN
eurjchem-638	200	20	,	,	PUNCT
eurjchem-638	200	21	but	but	CCONJ
eurjchem-638	200	22	still	still	ADV
eurjchem-638	200	23	in	in	ADP
eurjchem-638	200	24	all	all	PRON
eurjchem-638	200	25	of	of	ADP
eurjchem-638	200	26	them	they	PRON
eurjchem-638	200	27	the	the	DET
eurjchem-638	200	28	n3‐h	n3‐h	PROPN
eurjchem-638	200	29	group	group	NOUN
eurjchem-638	200	30	remains	remain	VERB
eurjchem-638	200	31	as	as	ADP
eurjchem-638	200	32	the	the	DET
eurjchem-638	200	33	most	most	ADV
eurjchem-638	200	34	acidic	acidic	ADJ
eurjchem-638	200	35	site	site	NOUN
eurjchem-638	200	36	,	,	PUNCT
eurjchem-638	200	37	although	although	SCONJ
eurjchem-638	200	38	the	the	DET
eurjchem-638	200	39	gap	gap	NOUN
eurjchem-638	200	40	with	with	ADP
eurjchem-638	200	41	respect	respect	NOUN
eurjchem-638	200	42	to	to	ADP
eurjchem-638	200	43	the	the	DET
eurjchem-638	200	44	n1‐h	n1‐h	PROPN
eurjchem-638	200	45	acidity	acidity	NOUN
eurjchem-638	200	46	is	be	AUX
eurjchem-638	200	47	rather	rather	ADV
eurjchem-638	200	48	small	small	ADJ
eurjchem-638	200	49	for	for	ADP
eurjchem-638	200	50	the	the	DET
eurjchem-638	200	51	particular	particular	ADJ
eurjchem-638	200	52	case	case	NOUN
eurjchem-638	200	53	of	of	ADP
eurjchem-638	200	54	2s4s	2s4s	NOUN
eurjchem-638	200	55	and	and	CCONJ
eurjchem-638	200	56	2s4o	2s4o	NOUN
eurjchem-638	200	57	.	.	PUNCT
eurjchem-638	201	1	it	it	PRON
eurjchem-638	201	2	is	be	AUX
eurjchem-638	201	3	found	find	VERB
eurjchem-638	201	4	that	that	SCONJ
eurjchem-638	201	5	the	the	DET
eurjchem-638	201	6	acidity	acidity	NOUN
eurjchem-638	201	7	values	value	NOUN
eurjchem-638	201	8	of	of	ADP
eurjchem-638	201	9	the	the	DET
eurjchem-638	201	10	radical	radical	ADJ
eurjchem-638	201	11	molecules	molecule	NOUN
eurjchem-638	201	12	are	be	AUX
eurjchem-638	201	13	higher	high	ADJ
eurjchem-638	201	14	than	than	ADP
eurjchem-638	201	15	those	those	PRON
eurjchem-638	201	16	of	of	ADP
eurjchem-638	201	17	the	the	DET
eurjchem-638	201	18	corresponding	corresponding	ADJ
eurjchem-638	201	19	neutrals	neutral	NOUN
eurjchem-638	201	20	.	.	PUNCT
eurjchem-638	202	1	our	our	PRON
eurjchem-638	202	2	tabulated	tabulate	VERB
eurjchem-638	202	3	results	result	NOUN
eurjchem-638	202	4	(	(	PUNCT
eurjchem-638	202	5	table	table	NOUN
eurjchem-638	202	6	6	6	NUM
eurjchem-638	202	7	)	)	PUNCT
eurjchem-638	202	8	indicate	indicate	VERB
eurjchem-638	202	9	that	that	SCONJ
eurjchem-638	202	10	the	the	DET
eurjchem-638	202	11	acidity	acidity	NOUN
eurjchem-638	202	12	difference	difference	NOUN
eurjchem-638	202	13	is	be	AUX
eurjchem-638	202	14	ranging	range	VERB
eurjchem-638	202	15	from	from	ADP
eurjchem-638	202	16	107	107	NUM
eurjchem-638	202	17	to	to	PART
eurjchem-638	202	18	150	150	NUM
eurjchem-638	202	19	kcal	kcal	NOUN
eurjchem-638	202	20	/	/	SYM
eurjchem-638	202	21	mol	mol	NOUN
eurjchem-638	202	22	in	in	ADP
eurjchem-638	202	23	favor	favor	NOUN
eurjchem-638	202	24	of	of	ADP
eurjchem-638	202	25	the	the	DET
eurjchem-638	202	26	radical	radical	ADJ
eurjchem-638	202	27	cations	cation	NOUN
eurjchem-638	202	28	.	.	PUNCT
eurjchem-638	203	1	hn	hn	PROPN
eurjchem-638	203	2	nh	nh	PROPN
eurjchem-638	203	3	x	x	PROPN
eurjchem-638	203	4	yh3c	yh3c	PROPN
eurjchem-638	204	1	hn	hn	PROPN
eurjchem-638	204	2	nh	nh	NOUN
eurjchem-638	204	3	x	x	PROPN
eurjchem-638	204	4	yh3c	yh3c	PROPN
eurjchem-638	204	5	+	+	CCONJ
eurjchem-638	204	6	h+e	h+e	NUM
eurjchem-638	204	7	+	+	CCONJ
eurjchem-638	205	1	+	+	CCONJ
eurjchem-638	205	2	hn3	hn3	VERB
eurjchem-638	205	3	n	n	PRON
eurjchem-638	205	4	nh	nh	NOUN
eurjchem-638	205	5	x	x	SYM
eurjchem-638	205	6	yh3c	yh3c	NOUN
eurjchem-638	205	7	hn	hn	PROPN
eurjchem-638	205	8	n	n	ADV
eurjchem-638	205	9	x	x	SYM
eurjchem-638	205	10	yh3c	yh3c	PROPN
eurjchem-638	205	11	hn1	hn1	NOUN
eurjchem-638	205	12	scheme	scheme	NOUN
eurjchem-638	205	13	2	2	NUM
eurjchem-638	205	14	4	4	NUM
eurjchem-638	205	15	.	.	PUNCT
eurjchem-638	205	16	conclusions	conclusion	NOUN
eurjchem-638	205	17	similar	similar	ADJ
eurjchem-638	205	18	to	to	ADP
eurjchem-638	205	19	what	what	PRON
eurjchem-638	205	20	was	be	AUX
eurjchem-638	205	21	found	find	VERB
eurjchem-638	205	22	previouly	previouly	ADV
eurjchem-638	205	23	in	in	ADP
eurjchem-638	205	24	protonation	protonation	NOUN
eurjchem-638	205	25	processes	process	NOUN
eurjchem-638	205	26	,	,	PUNCT
eurjchem-638	205	27	the	the	DET
eurjchem-638	205	28	diketo	diketo	NOUN
eurjchem-638	205	29	,	,	PUNCT
eurjchem-638	205	30	dithio	dithio	NOUN
eurjchem-638	205	31	,	,	PUNCT
eurjchem-638	205	32	keto	keto	NOUN
eurjchem-638	205	33	/	/	SYM
eurjchem-638	205	34	thio	thio	NOUN
eurjchem-638	205	35	and	and	CCONJ
eurjchem-638	205	36	thio	thio	NOUN
eurjchem-638	205	37	/	/	SYM
eurjchem-638	205	38	keto	keto	NOUN
eurjchem-638	205	39	isomers	isomer	NOUN
eurjchem-638	205	40	of	of	ADP
eurjchem-638	205	41	the	the	DET
eurjchem-638	205	42	5‐methylhydantoin	5‐methylhydantoin	NUM
eurjchem-638	205	43	thio	thio	NOUN
eurjchem-638	205	44	derivatives	derivative	NOUN
eurjchem-638	205	45	remain	remain	VERB
eurjchem-638	205	46	the	the	DET
eurjchem-638	205	47	most	most	ADV
eurjchem-638	205	48	stable	stable	ADJ
eurjchem-638	205	49	structures	structure	NOUN
eurjchem-638	205	50	.	.	PUNCT
eurjchem-638	206	1	it	it	PRON
eurjchem-638	206	2	has	have	AUX
eurjchem-638	206	3	been	be	AUX
eurjchem-638	206	4	shown	show	VERB
eurjchem-638	206	5	that	that	SCONJ
eurjchem-638	206	6	,	,	PUNCT
eurjchem-638	206	7	in	in	ADP
eurjchem-638	206	8	all	all	DET
eurjchem-638	206	9	cases	case	NOUN
eurjchem-638	206	10	,	,	PUNCT
eurjchem-638	206	11	hn3	hn3	ADJ
eurjchem-638	206	12	isomers	isomer	NOUN
eurjchem-638	206	13	were	be	AUX
eurjchem-638	206	14	found	find	VERB
eurjchem-638	206	15	to	to	PART
eurjchem-638	206	16	be	be	AUX
eurjchem-638	206	17	more	more	ADV
eurjchem-638	206	18	stable	stable	ADJ
eurjchem-638	206	19	than	than	ADP
eurjchem-638	206	20	the	the	DET
eurjchem-638	206	21	hn1	hn1	NOUN
eurjchem-638	206	22	ones	one	NOUN
eurjchem-638	206	23	.	.	PUNCT
eurjchem-638	207	1	for	for	ADP
eurjchem-638	207	2	2o4o	2o4o	NUM
eurjchem-638	207	3	,	,	PUNCT
eurjchem-638	207	4	2s4o	2s4o	NOUN
eurjchem-638	207	5	and	and	CCONJ
eurjchem-638	207	6	2o4s	2o4s	NUM
eurjchem-638	207	7	compounds	compound	NOUN
eurjchem-638	207	8	,	,	PUNCT
eurjchem-638	207	9	the	the	DET
eurjchem-638	207	10	1,3‐h	1,3‐h	NOUN
eurjchem-638	207	11	transfer	transfer	NOUN
eurjchem-638	207	12	is	be	AUX
eurjchem-638	207	13	favored	favor	VERB
eurjchem-638	207	14	at	at	ADP
eurjchem-638	207	15	the	the	DET
eurjchem-638	207	16	heteroatom	heteroatom	NOUN
eurjchem-638	207	17	attached	attach	VERB
eurjchem-638	207	18	to	to	ADP
eurjchem-638	207	19	c2	c2	PROPN
eurjchem-638	207	20	,	,	PUNCT
eurjchem-638	207	21	regardless	regardless	ADV
eurjchem-638	207	22	of	of	ADP
eurjchem-638	207	23	its	its	PRON
eurjchem-638	207	24	type	type	NOUN
eurjchem-638	207	25	.	.	PUNCT
eurjchem-638	208	1	whereas	whereas	SCONJ
eurjchem-638	208	2	,	,	PUNCT
eurjchem-638	208	3	for	for	ADP
eurjchem-638	208	4	2s4s	2s4s	NOUN
eurjchem-638	208	5	compound	compound	VERB
eurjchem-638	208	6	the	the	DET
eurjchem-638	208	7	1,3‐h	1,3‐h	NOUN
eurjchem-638	208	8	transfer	transfer	NOUN
eurjchem-638	208	9	is	be	AUX
eurjchem-638	208	10	favored	favor	VERB
eurjchem-638	208	11	at	at	ADP
eurjchem-638	208	12	the	the	DET
eurjchem-638	208	13	sulfur	sulfur	NOUN
eurjchem-638	208	14	atom	atom	NOUN
eurjchem-638	208	15	attached	attach	VERB
eurjchem-638	208	16	to	to	AUX
eurjchem-638	208	17	c4	c4	VERB
eurjchem-638	208	18	.	.	PUNCT
eurjchem-638	209	1	the	the	DET
eurjchem-638	209	2	barriers	barrier	NOUN
eurjchem-638	209	3	for	for	ADP
eurjchem-638	209	4	proton	proton	NOUN
eurjchem-638	209	5	migration	migration	NOUN
eurjchem-638	209	6	between	between	ADP
eurjchem-638	209	7	different	different	ADJ
eurjchem-638	209	8	tautomers	tautomer	NOUN
eurjchem-638	209	9	are	be	AUX
eurjchem-638	209	10	rather	rather	ADV
eurjchem-638	209	11	large	large	ADJ
eurjchem-638	209	12	.	.	PUNCT
eurjchem-638	210	1	our	our	PRON
eurjchem-638	210	2	results	result	NOUN
eurjchem-638	210	3	showed	show	VERB
eurjchem-638	210	4	that	that	SCONJ
eurjchem-638	210	5	the	the	DET
eurjchem-638	210	6	ring‐nitrogen	ring‐nitrogen	NOUN
eurjchem-638	210	7	atom	atom	NOUN
eurjchem-638	210	8	at	at	ADP
eurjchem-638	210	9	position	position	NOUN
eurjchem-638	210	10	3	3	NUM
eurjchem-638	210	11	(	(	PUNCT
eurjchem-638	210	12	n3	n3	NOUN
eurjchem-638	210	13	)	)	PUNCT
eurjchem-638	210	14	is	be	AUX
eurjchem-638	210	15	more	more	ADV
eurjchem-638	210	16	acidic	acidic	ADJ
eurjchem-638	210	17	than	than	ADP
eurjchem-638	210	18	that	that	DET
eurjchem-638	210	19	at	at	ADP
eurjchem-638	210	20	position	position	NOUN
eurjchem-638	210	21	1	1	NUM
eurjchem-638	210	22	(	(	PUNCT
eurjchem-638	210	23	n1	n1	NOUN
eurjchem-638	210	24	)	)	PUNCT
eurjchem-638	210	25	,	,	PUNCT
eurjchem-638	210	26	hence	hence	ADV
eurjchem-638	210	27	the	the	DET
eurjchem-638	210	28	5‐	5‐	NUM
eurjchem-638	210	29	methylhydantoin	methylhydantoin	NOUN
eurjchem-638	210	30	and	and	CCONJ
eurjchem-638	210	31	its	its	PRON
eurjchem-638	210	32	thio	thio	NOUN
eurjchem-638	210	33	derivatives	derivative	NOUN
eurjchem-638	210	34	are	be	AUX
eurjchem-638	210	35	an	an	DET
eurjchem-638	210	36	n3‐acid	n3‐acid	NOUN
eurjchem-638	210	37	.	.	PUNCT
eurjchem-638	211	1	among	among	ADP
eurjchem-638	211	2	all	all	DET
eurjchem-638	211	3	the	the	DET
eurjchem-638	211	4	considered	consider	VERB
eurjchem-638	211	5	molecules	molecule	NOUN
eurjchem-638	211	6	,	,	PUNCT
eurjchem-638	211	7	the	the	DET
eurjchem-638	211	8	2s4s	2s4s	NOUN
eurjchem-638	211	9	molecule	molecule	NOUN
eurjchem-638	211	10	was	be	AUX
eurjchem-638	211	11	found	find	VERB
eurjchem-638	211	12	to	to	PART
eurjchem-638	211	13	be	be	AUX
eurjchem-638	211	14	the	the	DET
eurjchem-638	211	15	most	most	ADV
eurjchem-638	211	16	acidic	acidic	ADJ
eurjchem-638	211	17	one	one	NUM
eurjchem-638	211	18	.	.	PUNCT
eurjchem-638	212	1	it	it	PRON
eurjchem-638	212	2	has	have	AUX
eurjchem-638	212	3	been	be	AUX
eurjchem-638	212	4	found	find	VERB
eurjchem-638	212	5	that	that	SCONJ
eurjchem-638	212	6	the	the	DET
eurjchem-638	212	7	two	two	NUM
eurjchem-638	212	8	n‐h	n‐h	PROPN
eurjchem-638	212	9	bonds	bond	NOUN
eurjchem-638	212	10	in	in	ADP
eurjchem-638	212	11	the	the	DET
eurjchem-638	212	12	5‐methylhydantoin	5‐methylhydantoin	NOUN
eurjchem-638	212	13	and	and	CCONJ
eurjchem-638	212	14	its	its	PRON
eurjchem-638	212	15	thio	thio	NOUN
eurjchem-638	212	16	derivatives	derivative	NOUN
eurjchem-638	212	17	are	be	AUX
eurjchem-638	212	18	characterized	characterize	VERB
eurjchem-638	212	19	by	by	ADP
eurjchem-638	212	20	a	a	DET
eurjchem-638	212	21	weak	weak	ADJ
eurjchem-638	212	22	acidity	acidity	NOUN
eurjchem-638	212	23	.	.	PUNCT
eurjchem-638	213	1	acknowledgements	acknowledgement	VERB
eurjchem-638	213	2	the	the	DET
eurjchem-638	213	3	author	author	NOUN
eurjchem-638	213	4	gratefully	gratefully	ADV
eurjchem-638	213	5	acknowledges	acknowledge	VERB
eurjchem-638	213	6	prof	prof	PROPN
eurjchem-638	213	7	.	.	PUNCT
eurjchem-638	214	1	dr	dr	AUX
eurjchem-638	214	2	.	.	PROPN
eurjchem-638	214	3	gernot	gernot	AUX
eurjchem-638	214	4	frenking	frenke	VERB
eurjchem-638	214	5	and	and	CCONJ
eurjchem-638	214	6	dr	dr	PROPN
eurjchem-638	214	7	.	.	PROPN
eurjchem-638	214	8	ponnadurai	ponnadurai	PROPN
eurjchem-638	214	9	ramasami	ramasami	NOUN
eurjchem-638	214	10	for	for	ADP
eurjchem-638	214	11	their	their	PRON
eurjchem-638	214	12	useful	useful	ADJ
eurjchem-638	214	13	comments	comment	NOUN
eurjchem-638	214	14	.	.	PUNCT
eurjchem-638	215	1	a	a	DET
eurjchem-638	215	2	generous	generous	ADJ
eurjchem-638	215	3	allocation	allocation	NOUN
eurjchem-638	215	4	of	of	ADP
eurjchem-638	215	5	computational	computational	ADJ
eurjchem-638	215	6	time	time	NOUN
eurjchem-638	215	7	at	at	ADP
eurjchem-638	215	8	the	the	DET
eurjchem-638	215	9	scientific	scientific	ADJ
eurjchem-638	215	10	computational	computational	ADJ
eurjchem-638	215	11	center	center	NOUN
eurjchem-638	215	12	(	(	PUNCT
eurjchem-638	215	13	ccc	ccc	PROPN
eurjchem-638	215	14	)	)	PUNCT
eurjchem-638	215	15	of	of	ADP
eurjchem-638	215	16	the	the	DET
eurjchem-638	215	17	universidad	universidad	PROPN
eurjchem-638	215	18	autonoma	autonoma	PROPN
eurjchem-638	215	19	de	de	X
eurjchem-638	215	20	madrid	madrid	PROPN
eurjchem-638	215	21	and	and	CCONJ
eurjchem-638	215	22	philipps‐universität	philipps‐universität	PROPN
eurjchem-638	215	23	marburg	marburg	PROPN
eurjchem-638	215	24	also	also	ADV
eurjchem-638	215	25	acknowledged	acknowledge	VERB
eurjchem-638	215	26	.	.	PUNCT
eurjchem-638	216	1	references	reference	NOUN
eurjchem-638	216	2	[	[	X
eurjchem-638	216	3	1	1	NUM
eurjchem-638	216	4	]	]	PUNCT
eurjchem-638	216	5	.	.	PUNCT
eurjchem-638	217	1	smith	smith	PROPN
eurjchem-638	217	2	,	,	PUNCT
eurjchem-638	217	3	b.	b.	PROPN
eurjchem-638	217	4	j.	j.	PROPN
eurjchem-638	217	5	;	;	PUNCT
eurjchem-638	217	6	radom	radom	PROPN
eurjchem-638	217	7	,	,	PUNCT
eurjchem-638	217	8	l.	l.	PROPN
eurjchem-638	217	9	j.	j.	PROPN
eurjchem-638	217	10	am	am	PROPN
eurjchem-638	217	11	.	.	PUNCT
eurjchem-638	218	1	chem	chem	PROPN
eurjchem-638	218	2	.	.	PUNCT
eurjchem-638	219	1	soc	soc	PROPN
eurjchem-638	219	2	.	.	PUNCT
eurjchem-638	220	1	1992	1992	NUM
eurjchem-638	220	2	,	,	PUNCT
eurjchem-638	220	3	114	114	NUM
eurjchem-638	220	4	,	,	PUNCT
eurjchem-638	220	5	36‐41	36‐41	NUM
eurjchem-638	220	6	.	.	PUNCT
eurjchem-638	221	1	[	[	X
eurjchem-638	221	2	2	2	NUM
eurjchem-638	221	3	]	]	PUNCT
eurjchem-638	221	4	.	.	PUNCT
eurjchem-638	222	1	smith	smith	PROPN
eurjchem-638	222	2	,	,	PUNCT
eurjchem-638	222	3	b.	b.	PROPN
eurjchem-638	222	4	j.	j.	PROPN
eurjchem-638	222	5	;	;	PUNCT
eurjchem-638	222	6	radom	radom	PROPN
eurjchem-638	222	7	,	,	PUNCT
eurjchem-638	222	8	l.	l.	PROPN
eurjchem-638	222	9	j.	j.	PROPN
eurjchem-638	222	10	am	am	PROPN
eurjchem-638	222	11	.	.	PUNCT
eurjchem-638	223	1	chem	chem	PROPN
eurjchem-638	223	2	.	.	PUNCT
eurjchem-638	224	1	soc	soc	PROPN
eurjchem-638	224	2	.	.	PUNCT
eurjchem-638	225	1	1993	1993	NUM
eurjchem-638	225	2	,	,	PUNCT
eurjchem-638	225	3	115	115	NUM
eurjchem-638	225	4	,	,	PUNCT
eurjchem-638	225	5	4885‐4888	4885‐4888	NUM
eurjchem-638	225	6	.	.	PUNCT
eurjchem-638	226	1	[	[	X
eurjchem-638	226	2	3	3	NUM
eurjchem-638	226	3	]	]	PUNCT
eurjchem-638	226	4	.	.	PUNCT
eurjchem-638	227	1	whittleton	whittleton	PROPN
eurjchem-638	227	2	,	,	PUNCT
eurjchem-638	227	3	s.	s.	PROPN
eurjchem-638	227	4	r.	r.	PROPN
eurjchem-638	227	5	;	;	PUNCT
eurjchem-638	227	6	hunter	hunter	NOUN
eurjchem-638	227	7	,	,	PUNCT
eurjchem-638	227	8	k.	k.	PROPN
eurjchem-638	227	9	c.	c.	PROPN
eurjchem-638	227	10	;	;	PUNCT
eurjchem-638	227	11	wetmore	wetmore	PROPN
eurjchem-638	227	12	,	,	PUNCT
eurjchem-638	227	13	s.	s.	PROPN
eurjchem-638	227	14	d.	d.	PROPN
eurjchem-638	227	15	j.	j.	PROPN
eurjchem-638	227	16	phys	phys	PROPN
eurjchem-638	227	17	.	.	PUNCT
eurjchem-638	228	1	chem	chem	PROPN
eurjchem-638	228	2	.	.	PUNCT
eurjchem-638	229	1	a	a	DET
eurjchem-638	229	2	2004	2004	NUM
eurjchem-638	229	3	,	,	PUNCT
eurjchem-638	229	4	108	108	NUM
eurjchem-638	229	5	,	,	PUNCT
eurjchem-638	229	6	7709‐7718	7709‐7718	NUM
eurjchem-638	229	7	.	.	PUNCT
eurjchem-638	230	1	[	[	X
eurjchem-638	230	2	4	4	NUM
eurjchem-638	230	3	]	]	PUNCT
eurjchem-638	230	4	.	.	PUNCT
eurjchem-638	231	1	nohodchi	nohodchi	PROPN
eurjchem-638	231	2	,	,	PUNCT
eurjchem-638	231	3	a.	a.	NOUN
eurjchem-638	231	4	;	;	PUNCT
eurjchem-638	231	5	bolourtchian	bolourtchian	NOUN
eurjchem-638	231	6	,	,	PUNCT
eurjchem-638	231	7	n.	n.	NOUN
eurjchem-638	231	8	;	;	PUNCT
eurjchem-638	231	9	dinarvand	dinarvand	PROPN
eurjchem-638	231	10	,	,	PUNCT
eurjchem-638	231	11	r.	r.	PROPN
eurjchem-638	231	12	int	int	PROPN
eurjchem-638	231	13	.	.	PUNCT
eurjchem-638	232	1	j.	j.	PROPN
eurjchem-638	232	2	pharm	pharm	PROPN
eurjchem-638	232	3	.	.	PUNCT
eurjchem-638	233	1	2003	2003	NUM
eurjchem-638	233	2	,	,	PUNCT
eurjchem-638	233	3	250	250	NUM
eurjchem-638	233	4	,	,	PUNCT
eurjchem-638	233	5	85‐97	85‐97	NUM
eurjchem-638	233	6	.	.	PUNCT
eurjchem-638	234	1	[	[	X
eurjchem-638	234	2	5	5	NUM
eurjchem-638	234	3	]	]	PUNCT
eurjchem-638	234	4	.	.	PUNCT
eurjchem-638	234	5	nguyen	nguyen	NOUN
eurjchem-638	234	6	,	,	PUNCT
eurjchem-638	234	7	m.	m.	NOUN
eurjchem-638	234	8	t.	t.	PROPN
eurjchem-638	234	9	;	;	PUNCT
eurjchem-638	234	10	chandra	chandra	PROPN
eurjchem-638	234	11	,	,	PUNCT
eurjchem-638	234	12	a.	a.	PROPN
eurjchem-638	234	13	k.	k.	PROPN
eurjchem-638	234	14	;	;	PUNCT
eurjchem-638	234	15	zeegers‐huyskens	zeegers‐huysken	NOUN
eurjchem-638	234	16	,	,	PUNCT
eurjchem-638	234	17	t.	t.	PROPN
eurjchem-638	234	18	j.	j.	PROPN
eurjchem-638	234	19	chem	chem	PROPN
eurjchem-638	234	20	.	.	PUNCT
eurjchem-638	235	1	soc	soc	PROPN
eurjchem-638	235	2	.	.	PUNCT
eurjchem-638	235	3	,	,	PUNCT
eurjchem-638	235	4	faraday	faraday	PROPN
eurjchem-638	235	5	trans	trans	PROPN
eurjchem-638	235	6	.	.	PROPN
eurjchem-638	236	1	1998	1998	NUM
eurjchem-638	236	2	,	,	PUNCT
eurjchem-638	236	3	94	94	NUM
eurjchem-638	236	4	,	,	PUNCT
eurjchem-638	236	5	1277‐1280	1277‐1280	NUM
eurjchem-638	236	6	.	.	PUNCT
eurjchem-638	237	1	[	[	X
eurjchem-638	237	2	6	6	NUM
eurjchem-638	237	3	]	]	PUNCT
eurjchem-638	237	4	.	.	PUNCT
eurjchem-638	237	5	lamsabhi	lamsabhi	PROPN
eurjchem-638	237	6	,	,	PUNCT
eurjchem-638	237	7	m.	m.	NOUN
eurjchem-638	237	8	;	;	PUNCT
eurjchem-638	237	9	alcami	alcami	NOUN
eurjchem-638	237	10	,	,	PUNCT
eurjchem-638	237	11	m.	m.	NOUN
eurjchem-638	237	12	;	;	PUNCT
eurjchem-638	237	13	mo	mo	PROPN
eurjchem-638	237	14	,	,	PUNCT
eurjchem-638	237	15	o.	o.	PROPN
eurjchem-638	237	16	;	;	PUNCT
eurjchem-638	237	17	yanez	yanez	PROPN
eurjchem-638	237	18	,	,	PUNCT
eurjchem-638	237	19	m.	m.	NOUN
eurjchem-638	237	20	j.	j.	PROPN
eurjchem-638	237	21	phys	phys	PROPN
eurjchem-638	237	22	.	.	PUNCT
eurjchem-638	238	1	chem	chem	PROPN
eurjchem-638	238	2	.	.	PUNCT
eurjchem-638	239	1	a	a	DET
eurjchem-638	239	2	2006	2006	NUM
eurjchem-638	239	3	,	,	PUNCT
eurjchem-638	239	4	110	110	NUM
eurjchem-638	239	5	,	,	PUNCT
eurjchem-638	239	6	1943‐1950	1943‐1950	NUM
eurjchem-638	239	7	.	.	PUNCT
eurjchem-638	240	1	[	[	X
eurjchem-638	240	2	7	7	NUM
eurjchem-638	240	3	]	]	PUNCT
eurjchem-638	240	4	.	.	PUNCT
eurjchem-638	240	5	remko	remko	PROPN
eurjchem-638	240	6	,	,	PUNCT
eurjchem-638	240	7	m.	m.	NOUN
eurjchem-638	240	8	;	;	PUNCT
eurjchem-638	240	9	lyne	lyne	PROPN
eurjchem-638	240	10	,	,	PUNCT
eurjchem-638	240	11	p.	p.	PROPN
eurjchem-638	240	12	d.	d.	PROPN
eurjchem-638	240	13	;	;	PUNCT
eurjchem-638	240	14	richards	richards	PROPN
eurjchem-638	240	15	,	,	PUNCT
eurjchem-638	240	16	w.	w.	PROPN
eurjchem-638	240	17	g.	g.	PROPN
eurjchem-638	240	18	phys	phys	PROPN
eurjchem-638	240	19	.	.	PUNCT
eurjchem-638	241	1	chem	chem	PROPN
eurjchem-638	241	2	.	.	PUNCT
eurjchem-638	242	1	chem	chem	NOUN
eurjchem-638	242	2	.	.	PUNCT
eurjchem-638	243	1	phys	phy	NOUN
eurjchem-638	243	2	.	.	PUNCT
eurjchem-638	244	1	1999	1999	NUM
eurjchem-638	244	2	,	,	PUNCT
eurjchem-638	244	3	1	1	NUM
eurjchem-638	244	4	,	,	PUNCT
eurjchem-638	244	5	5353‐5357	5353‐5357	NUM
eurjchem-638	244	6	.	.	PUNCT
eurjchem-638	245	1	[	[	X
eurjchem-638	245	2	8	8	NUM
eurjchem-638	245	3	]	]	SYM
eurjchem-638	245	4	.	.	PUNCT
eurjchem-638	245	5	lamsabhi	lamsabhi	PROPN
eurjchem-638	245	6	,	,	PUNCT
eurjchem-638	245	7	m.	m.	NOUN
eurjchem-638	245	8	;	;	PUNCT
eurjchem-638	245	9	alcami	alcami	NOUN
eurjchem-638	245	10	,	,	PUNCT
eurjchem-638	245	11	m.	m.	NOUN
eurjchem-638	245	12	;	;	PUNCT
eurjchem-638	245	13	mo	mo	PROPN
eurjchem-638	245	14	,	,	PUNCT
eurjchem-638	245	15	o.	o.	PROPN
eurjchem-638	245	16	;	;	PUNCT
eurjchem-638	245	17	bouab	bouab	PROPN
eurjchem-638	245	18	,	,	PUNCT
eurjchem-638	245	19	w.	w.	PROPN
eurjchem-638	245	20	;	;	PUNCT
eurjchem-638	245	21	esseffar	esseffar	ADV
eurjchem-638	245	22	,	,	PUNCT
eurjchem-638	245	23	m.	m.	NOUN
eurjchem-638	245	24	;	;	PUNCT
eurjchem-638	245	25	abboud	abboud	PROPN
eurjchem-638	245	26	,	,	PUNCT
eurjchem-638	245	27	j.	j.	PROPN
eurjchem-638	245	28	l.	l.	PROPN
eurjchem-638	245	29	‐m	‐m	PROPN
eurjchem-638	245	30	.	.	PUNCT
eurjchem-638	245	31	;	;	PUNCT
eurjchem-638	245	32	yanez	yanez	PROPN
eurjchem-638	245	33	,	,	PUNCT
eurjchem-638	245	34	m.	m.	NOUN
eurjchem-638	245	35	j.	j.	PROPN
eurjchem-638	245	36	phys	phys	PROPN
eurjchem-638	245	37	.	.	PUNCT
eurjchem-638	245	38	chem	chem	PROPN
eurjchem-638	245	39	.	.	PUNCT
eurjchem-638	246	1	a	a	DET
eurjchem-638	246	2	2000	2000	NUM
eurjchem-638	246	3	,	,	PUNCT
eurjchem-638	246	4	104	104	NUM
eurjchem-638	246	5	,	,	PUNCT
eurjchem-638	246	6	5122‐5130	5122‐5130	NUM
eurjchem-638	246	7	.	.	PUNCT
eurjchem-638	247	1	[	[	X
eurjchem-638	247	2	9	9	NUM
eurjchem-638	247	3	]	]	SYM
eurjchem-638	247	4	.	.	PUNCT
eurjchem-638	248	1	mo	mo	PROPN
eurjchem-638	248	2	,	,	PUNCT
eurjchem-638	248	3	o.	o.	PROPN
eurjchem-638	248	4	;	;	PUNCT
eurjchem-638	248	5	de	de	PROPN
eurjchem-638	248	6	paz	paz	PROPN
eurjchem-638	248	7	,	,	PUNCT
eurjchem-638	248	8	j.	j.	PROPN
eurjchem-638	248	9	l.	l.	PROPN
eurjchem-638	248	10	g.	g.	PROPN
eurjchem-638	248	11	;	;	PUNCT
eurjchem-638	248	12	yanez	yanez	PROPN
eurjchem-638	248	13	,	,	PUNCT
eurjchem-638	248	14	m.	m.	NOUN
eurjchem-638	248	15	j.	j.	PROPN
eurjchem-638	248	16	phys	phys	PROPN
eurjchem-638	248	17	.	.	PUNCT
eurjchem-638	249	1	chem	chem	PROPN
eurjchem-638	249	2	.	.	PUNCT
eurjchem-638	250	1	1986	1986	NUM
eurjchem-638	250	2	,	,	PUNCT
eurjchem-638	250	3	90	90	NUM
eurjchem-638	250	4	,	,	PUNCT
eurjchem-638	250	5	5597‐5604	5597‐5604	NUM
eurjchem-638	250	6	.	.	PUNCT
eurjchem-638	251	1	[	[	X
eurjchem-638	251	2	10	10	NUM
eurjchem-638	251	3	]	]	PUNCT
eurjchem-638	251	4	.	.	PUNCT
eurjchem-638	252	1	dang	dang	INTJ
eurjchem-638	252	2	,	,	PUNCT
eurjchem-638	252	3	p.	p.	PROPN
eurjchem-638	252	4	;	;	PUNCT
eurjchem-638	252	5	madan	madan	PROPN
eurjchem-638	252	6	,	,	PUNCT
eurjchem-638	252	7	a.	a.	PROPN
eurjchem-638	252	8	k.	k.	PROPN
eurjchem-638	252	9	j.	j.	PROPN
eurjchem-638	252	10	chem	chem	PROPN
eurjchem-638	252	11	.	.	PUNCT
eurjchem-638	253	1	inf	inf	PROPN
eurjchem-638	253	2	.	.	PUNCT
eurjchem-638	253	3	comput	comput	PROPN
eurjchem-638	253	4	.	.	PUNCT
eurjchem-638	254	1	sci	sci	PROPN
eurjchem-638	254	2	.	.	PROPN
eurjchem-638	254	3	1994	1994	NUM
eurjchem-638	254	4	,	,	PUNCT
eurjchem-638	254	5	34	34	NUM
eurjchem-638	254	6	,	,	PUNCT
eurjchem-638	254	7	1162‐1166	1162‐1166	NUM
eurjchem-638	254	8	.	.	PUNCT
eurjchem-638	255	1	[	[	X
eurjchem-638	255	2	11	11	NUM
eurjchem-638	255	3	]	]	PUNCT
eurjchem-638	255	4	.	.	PUNCT
eurjchem-638	256	1	klainpeter	klainpeter	PROPN
eurjchem-638	256	2	,	,	PUNCT
eurjchem-638	256	3	e.	e.	PROPN
eurjchem-638	256	4	struct	struct	NOUN
eurjchem-638	256	5	.	.	PUNCT
eurjchem-638	257	1	chem	chem	NOUN
eurjchem-638	257	2	.	.	PUNCT
eurjchem-638	258	1	1997	1997	NUM
eurjchem-638	258	2	,	,	PUNCT
eurjchem-638	258	3	8	8	NUM
eurjchem-638	258	4	,	,	PUNCT
eurjchem-638	258	5	161‐165	161‐165	NUM
eurjchem-638	258	6	.	.	PUNCT
eurjchem-638	259	1	[	[	X
eurjchem-638	259	2	12	12	NUM
eurjchem-638	259	3	]	]	PUNCT
eurjchem-638	259	4	.	.	PUNCT
eurjchem-638	260	1	klainpeter	klainpeter	PROPN
eurjchem-638	260	2	,	,	PUNCT
eurjchem-638	260	3	e.	e.	PROPN
eurjchem-638	260	4	;	;	PUNCT
eurjchem-638	260	5	heydenreich	heydenreich	PROPN
eurjchem-638	260	6	,	,	PUNCT
eurjchem-638	260	7	m.	m.	NOUN
eurjchem-638	260	8	;	;	PUNCT
eurjchem-638	260	9	kalder	kalder	PROPN
eurjchem-638	260	10	,	,	PUNCT
eurjchem-638	260	11	l.	l.	PROPN
eurjchem-638	260	12	;	;	PUNCT
eurjchem-638	260	13	koch	koch	PROPN
eurjchem-638	260	14	,	,	PUNCT
eurjchem-638	260	15	a.	a.	PROPN
eurjchem-638	260	16	;	;	PUNCT
eurjchem-638	260	17	henning	henning	PROPN
eurjchem-638	260	18	,	,	PUNCT
eurjchem-638	260	19	d.	d.	PROPN
eurjchem-638	260	20	;	;	PUNCT
eurjchem-638	260	21	kempter	kempter	PROPN
eurjchem-638	260	22	,	,	PUNCT
eurjchem-638	260	23	g.	g.	PROPN
eurjchem-638	260	24	;	;	PUNCT
eurjchem-638	260	25	benassi	benassi	PROPN
eurjchem-638	260	26	,	,	PUNCT
eurjchem-638	260	27	r.	r.	PROPN
eurjchem-638	260	28	;	;	PUNCT
eurjchem-638	260	29	taddei	taddei	PROPN
eurjchem-638	260	30	,	,	PUNCT
eurjchem-638	260	31	f.	f.	PROPN
eurjchem-638	260	32	j.	j.	PROPN
eurjchem-638	260	33	mol	mol	PROPN
eurjchem-638	260	34	.	.	PROPN
eurjchem-638	260	35	struct	struct	NOUN
eurjchem-638	260	36	.	.	PUNCT
eurjchem-638	261	1	1997	1997	NUM
eurjchem-638	261	2	,	,	PUNCT
eurjchem-638	261	3	403	403	NUM
eurjchem-638	261	4	,	,	PUNCT
eurjchem-638	261	5	111‐122	111‐122	NUM
eurjchem-638	261	6	.	.	PUNCT
eurjchem-638	262	1	[	[	X
eurjchem-638	262	2	13	13	NUM
eurjchem-638	262	3	]	]	SYM
eurjchem-638	262	4	.	.	PUNCT
eurjchem-638	262	5	camerman	camerman	PROPN
eurjchem-638	262	6	,	,	PUNCT
eurjchem-638	262	7	k.	k.	PROPN
eurjchem-638	262	8	;	;	PUNCT
eurjchem-638	262	9	camerman	camerman	PROPN
eurjchem-638	262	10	,	,	PUNCT
eurjchem-638	262	11	n.	n.	PROPN
eurjchem-638	262	12	acta	acta	PROPN
eurjchem-638	262	13	cryst	cryst	PROPN
eurjchem-638	262	14	.	.	PUNCT
eurjchem-638	263	1	b	b	PROPN
eurjchem-638	263	2	1971	1971	NUM
eurjchem-638	263	3	,	,	PUNCT
eurjchem-638	263	4	27	27	NUM
eurjchem-638	263	5	,	,	PUNCT
eurjchem-638	263	6	2205‐2211	2205‐2211	NUM
eurjchem-638	263	7	.	.	PUNCT
eurjchem-638	264	1	[	[	X
eurjchem-638	264	2	14	14	NUM
eurjchem-638	264	3	]	]	SYM
eurjchem-638	264	4	.	.	PUNCT
eurjchem-638	264	5	simig	simig	PROPN
eurjchem-638	264	6	,	,	PUNCT
eurjchem-638	264	7	g.	g.	PROPN
eurjchem-638	264	8	;	;	PUNCT
eurjchem-638	264	9	lemport	lemport	PROPN
eurjchem-638	264	10	,	,	PUNCT
eurjchem-638	264	11	k.	k.	PROPN
eurjchem-638	264	12	;	;	PUNCT
eurjchem-638	264	13	tamas	tamas	PROPN
eurjchem-638	264	14	,	,	PUNCT
eurjchem-638	264	15	j.	j.	PROPN
eurjchem-638	264	16	;	;	PUNCT
eurjchem-638	264	17	czria	czria	PROPN
eurjchem-638	264	18	,	,	PUNCT
eurjchem-638	264	19	g.	g.	PROPN
eurjchem-638	264	20	tetrahedron	tetrahedron	PROPN
eurjchem-638	264	21	1975	1975	NUM
eurjchem-638	264	22	,	,	PUNCT
eurjchem-638	264	23	31	31	NUM
eurjchem-638	264	24	,	,	PUNCT
eurjchem-638	264	25	1195‐	1195‐	NUM
eurjchem-638	264	26	1200	1200	NUM
eurjchem-638	264	27	.	.	PUNCT
eurjchem-638	265	1	[	[	X
eurjchem-638	265	2	15	15	NUM
eurjchem-638	265	3	]	]	PUNCT
eurjchem-638	265	4	.	.	PUNCT
eurjchem-638	266	1	yadav	yadav	PROPN
eurjchem-638	266	2	,	,	PUNCT
eurjchem-638	266	3	a.	a.	PROPN
eurjchem-638	266	4	;	;	PUNCT
eurjchem-638	266	5	yadav	yadav	PROPN
eurjchem-638	266	6	,	,	PUNCT
eurjchem-638	266	7	v.	v.	PROPN
eurjchem-638	266	8	k.	k.	PROPN
eurjchem-638	266	9	j.	j.	PROPN
eurjchem-638	266	10	mol	mol	PROPN
eurjchem-638	266	11	.	.	PROPN
eurjchem-638	266	12	struct	struct	NOUN
eurjchem-638	266	13	.	.	PUNCT
eurjchem-638	267	1	(	(	PUNCT
eurjchem-638	267	2	theochem	theochem	NOUN
eurjchem-638	267	3	)	)	PUNCT
eurjchem-638	267	4	1994	1994	NUM
eurjchem-638	267	5	,	,	PUNCT
eurjchem-638	267	6	315	315	NUM
eurjchem-638	267	7	,	,	PUNCT
eurjchem-638	267	8	245‐251	245‐251	NUM
eurjchem-638	267	9	.	.	PUNCT
eurjchem-638	268	1	[	[	X
eurjchem-638	268	2	16	16	NUM
eurjchem-638	268	3	]	]	PUNCT
eurjchem-638	268	4	.	.	PUNCT
eurjchem-638	269	1	yadav	yadav	PROPN
eurjchem-638	269	2	,	,	PUNCT
eurjchem-638	269	3	a.	a.	PROPN
eurjchem-638	269	4	;	;	PUNCT
eurjchem-638	269	5	yadav	yadav	PROPN
eurjchem-638	269	6	,	,	PUNCT
eurjchem-638	269	7	v.	v.	PROPN
eurjchem-638	269	8	k.	k.	PROPN
eurjchem-638	269	9	j.	j.	PROPN
eurjchem-638	269	10	mol	mol	PROPN
eurjchem-638	269	11	.	.	PROPN
eurjchem-638	269	12	struct	struct	NOUN
eurjchem-638	269	13	.	.	PUNCT
eurjchem-638	270	1	(	(	PUNCT
eurjchem-638	270	2	theochem	theochem	NOUN
eurjchem-638	270	3	)	)	PUNCT
eurjchem-638	270	4	1994	1994	NUM
eurjchem-638	270	5	,	,	PUNCT
eurjchem-638	270	6	315	315	NUM
eurjchem-638	270	7	,	,	PUNCT
eurjchem-638	270	8	245‐251	245‐251	NUM
eurjchem-638	270	9	.	.	PUNCT
eurjchem-638	271	1	[	[	X
eurjchem-638	271	2	17	17	NUM
eurjchem-638	271	3	]	]	PUNCT
eurjchem-638	271	4	.	.	PUNCT
eurjchem-638	272	1	schmidt	schmidt	PROPN
eurjchem-638	272	2	,	,	PUNCT
eurjchem-638	272	3	m.	m.	PROPN
eurjchem-638	272	4	w.	w.	PROPN
eurjchem-638	272	5	;	;	PUNCT
eurjchem-638	272	6	baldridge	baldridge	PROPN
eurjchem-638	272	7	,	,	PUNCT
eurjchem-638	272	8	k.	k.	PROPN
eurjchem-638	272	9	k.	k.	PROPN
eurjchem-638	272	10	;	;	PUNCT
eurjchem-638	272	11	boatz	boatz	PROPN
eurjchem-638	272	12	,	,	PUNCT
eurjchem-638	272	13	j.	j.	PROPN
eurjchem-638	272	14	a.	a.	PROPN
eurjchem-638	272	15	;	;	PUNCT
eurjchem-638	272	16	jensen	jensen	PROPN
eurjchem-638	272	17	,	,	PUNCT
eurjchem-638	272	18	j.	j.	PROPN
eurjchem-638	272	19	h.	h.	PROPN
eurjchem-638	272	20	;	;	PUNCT
eurjchem-638	272	21	koseki	koseki	PROPN
eurjchem-638	272	22	,	,	PUNCT
eurjchem-638	272	23	s.	s.	PROPN
eurjchem-638	272	24	;	;	PUNCT
eurjchem-638	272	25	gordon	gordon	PROPN
eurjchem-638	272	26	,	,	PUNCT
eurjchem-638	272	27	m.	m.	NOUN
eurjchem-638	272	28	s.	s.	PROPN
eurjchem-638	272	29	;	;	PUNCT
eurjchem-638	272	30	nguyen	nguyen	PROPN
eurjchem-638	272	31	,	,	PUNCT
eurjchem-638	272	32	k.	k.	PROPN
eurjchem-638	272	33	a.	a.	PROPN
eurjchem-638	272	34	;	;	PUNCT
eurjchem-638	272	35	windus	windus	NOUN
eurjchem-638	272	36	,	,	PUNCT
eurjchem-638	272	37	t.	t.	PROPN
eurjchem-638	272	38	l.	l.	PROPN
eurjchem-638	272	39	;	;	PUNCT
eurjchem-638	272	40	albert	albert	PROPN
eurjchem-638	272	41	,	,	PUNCT
eurjchem-638	272	42	s.	s.	PROPN
eurjchem-638	272	43	t.	t.	PROPN
eurjchem-638	272	44	qcpe	qcpe	PROPN
eurjchem-638	272	45	bull	bull	PROPN
eurjchem-638	272	46	.	.	PUNCT
eurjchem-638	273	1	1990	1990	NUM
eurjchem-638	273	2	,	,	PUNCT
eurjchem-638	273	3	10	10	NUM
eurjchem-638	273	4	,	,	PUNCT
eurjchem-638	273	5	52‐54	52‐54	NOUN
eurjchem-638	273	6	.	.	PUNCT
eurjchem-638	274	1	[	[	X
eurjchem-638	274	2	18	18	NUM
eurjchem-638	274	3	]	]	PUNCT
eurjchem-638	274	4	.	.	PUNCT
eurjchem-638	275	1	safi	safi	PROPN
eurjchem-638	275	2	,	,	PUNCT
eurjchem-638	275	3	z.	z.	PROPN
eurjchem-638	275	4	s.	s.	PROPN
eurjchem-638	275	5	;	;	PUNCT
eurjchem-638	275	6	abu‐awwad	abu‐awwad	NUM
eurjchem-638	275	7	,	,	PUNCT
eurjchem-638	275	8	f.	f.	PROPN
eurjchem-638	275	9	e‐j	e‐j	PROPN
eurjchem-638	275	10	.	.	PROPN
eurjchem-638	275	11	chem	chem	PROPN
eurjchem-638	275	12	.	.	PUNCT
eurjchem-638	276	1	2008	2008	NUM
eurjchem-638	276	2	,	,	PUNCT
eurjchem-638	276	3	5	5	NUM
eurjchem-638	276	4	,	,	PUNCT
eurjchem-638	276	5	884‐893	884‐893	NUM
eurjchem-638	276	6	.	.	PUNCT
eurjchem-638	277	1	[	[	X
eurjchem-638	277	2	19	19	NUM
eurjchem-638	277	3	]	]	PUNCT
eurjchem-638	277	4	.	.	PUNCT
eurjchem-638	278	1	safi	safi	PROPN
eurjchem-638	278	2	,	,	PUNCT
eurjchem-638	278	3	z.	z.	PROPN
eurjchem-638	278	4	s.	s.	PROPN
eurjchem-638	278	5	;	;	PUNCT
eurjchem-638	278	6	frenking	frenke	VERB
eurjchem-638	278	7	,	,	PUNCT
eurjchem-638	278	8	g.	g.	PROPN
eurjchem-638	278	9	int	int	PROPN
eurjchem-638	278	10	.	.	PUNCT
eurjchem-638	279	1	j.	j.	PROPN
eurjchem-638	279	2	quantum	quantum	PROPN
eurjchem-638	279	3	chem	chem	NOUN
eurjchem-638	279	4	.	.	PUNCT
eurjchem-638	280	1	2012	2012	NUM
eurjchem-638	280	2	,	,	PUNCT
eurjchem-638	280	3	in	in	ADP
eurjchem-638	280	4	press	press	NOUN
eurjchem-638	280	5	,	,	PUNCT
eurjchem-638	280	6	doi	doi	NOUN
eurjchem-638	280	7	:	:	PUNCT
eurjchem-638	280	8	10.1002	10.1002	NUM
eurjchem-638	280	9	/	/	SYM
eurjchem-638	280	10	qua.24017	qua.24017	X
eurjchem-638	280	11	.	.	PUNCT
eurjchem-638	281	1	[	[	X
eurjchem-638	281	2	20	20	NUM
eurjchem-638	281	3	]	]	PUNCT
eurjchem-638	281	4	.	.	PUNCT
eurjchem-638	281	5	frisch	frisch	PROPN
eurjchem-638	281	6	,	,	PUNCT
eurjchem-638	281	7	m.	m.	NOUN
eurjchem-638	281	8	j.	j.	PROPN
eurjchem-638	281	9	;	;	PUNCT
eurjchem-638	281	10	trucks	truck	NOUN
eurjchem-638	281	11	,	,	PUNCT
eurjchem-638	281	12	g.	g.	PROPN
eurjchem-638	281	13	w.	w.	PROPN
eurjchem-638	281	14	;	;	PUNCT
eurjchem-638	281	15	schlegel	schlegel	PROPN
eurjchem-638	281	16	,	,	PUNCT
eurjchem-638	281	17	h.	h.	PROPN
eurjchem-638	281	18	b.	b.	PROPN
eurjchem-638	281	19	;	;	PUNCT
eurjchem-638	281	20	scuseria	scuseria	PROPN
eurjchem-638	281	21	,	,	PUNCT
eurjchem-638	281	22	g.	g.	PROPN
eurjchem-638	281	23	e.	e.	PROPN
eurjchem-638	281	24	;	;	PUNCT
eurjchem-638	281	25	robb	robb	NOUN
eurjchem-638	281	26	,	,	PUNCT
eurjchem-638	281	27	m.	m.	NOUN
eurjchem-638	281	28	a.	a.	PROPN
eurjchem-638	281	29	;	;	PUNCT
eurjchem-638	281	30	cheeseman	cheeseman	PROPN
eurjchem-638	281	31	,	,	PUNCT
eurjchem-638	281	32	j.	j.	PROPN
eurjchem-638	281	33	r.	r.	PROPN
eurjchem-638	281	34	;	;	PUNCT
eurjchem-638	281	35	scalmani	scalmani	PROPN
eurjchem-638	281	36	,	,	PUNCT
eurjchem-638	281	37	g.	g.	PROPN
eurjchem-638	281	38	;	;	PUNCT
eurjchem-638	281	39	barone	barone	PROPN
eurjchem-638	281	40	,	,	PUNCT
eurjchem-638	281	41	v.	v.	PROPN
eurjchem-638	281	42	;	;	PUNCT
eurjchem-638	281	43	mennucci	mennucci	PROPN
eurjchem-638	281	44	,	,	PUNCT
eurjchem-638	281	45	b.	b.	PROPN
eurjchem-638	281	46	;	;	PUNCT
eurjchem-638	281	47	petersson	petersson	PROPN
eurjchem-638	281	48	,	,	PUNCT
eurjchem-638	281	49	g.	g.	PROPN
eurjchem-638	281	50	a.	a.	PROPN
eurjchem-638	281	51	;	;	PUNCT
eurjchem-638	281	52	nakatsuji	nakatsuji	PROPN
eurjchem-638	281	53	,	,	PUNCT
eurjchem-638	281	54	h.	h.	PROPN
eurjchem-638	281	55	;	;	PUNCT
eurjchem-638	281	56	caricato	caricato	PROPN
eurjchem-638	281	57	,	,	PUNCT
eurjchem-638	281	58	m.	m.	NOUN
eurjchem-638	281	59	;	;	PUNCT
eurjchem-638	281	60	li	li	PROPN
eurjchem-638	281	61	,	,	PUNCT
eurjchem-638	281	62	x.	x.	PROPN
eurjchem-638	281	63	;	;	PUNCT
eurjchem-638	281	64	hratchian	hratchian	PROPN
eurjchem-638	281	65	,	,	PUNCT
eurjchem-638	281	66	h.	h.	PROPN
eurjchem-638	281	67	p.	p.	PROPN
eurjchem-638	281	68	;	;	PUNCT
eurjchem-638	281	69	izmaylov	izmaylov	ADV
eurjchem-638	281	70	,	,	PUNCT
eurjchem-638	281	71	a.	a.	PROPN
eurjchem-638	281	72	f.	f.	PROPN
eurjchem-638	281	73	;	;	PUNCT
eurjchem-638	281	74	bloino	bloino	PROPN
eurjchem-638	281	75	,	,	PUNCT
eurjchem-638	281	76	j.	j.	PROPN
eurjchem-638	281	77	;	;	PUNCT
eurjchem-638	281	78	zheng	zheng	PROPN
eurjchem-638	281	79	,	,	PUNCT
eurjchem-638	281	80	g.	g.	PROPN
eurjchem-638	281	81	;	;	PUNCT
eurjchem-638	281	82	sonnenberg	sonnenberg	PROPN
eurjchem-638	281	83	,	,	PUNCT
eurjchem-638	281	84	j.	j.	PROPN
eurjchem-638	281	85	l.	l.	PROPN
eurjchem-638	281	86	;	;	PUNCT
eurjchem-638	281	87	hada	hada	PROPN
eurjchem-638	281	88	,	,	PUNCT
eurjchem-638	281	89	m.	m.	NOUN
eurjchem-638	281	90	;	;	PUNCT
eurjchem-638	281	91	ehara	ehara	PROPN
eurjchem-638	281	92	,	,	PUNCT
eurjchem-638	281	93	m.	m.	NOUN
eurjchem-638	281	94	;	;	PUNCT
eurjchem-638	281	95	toyota	toyota	PROPN
eurjchem-638	281	96	,	,	PUNCT
eurjchem-638	281	97	k.	k.	PROPN
eurjchem-638	281	98	;	;	PUNCT
eurjchem-638	281	99	fukuda	fukuda	PROPN
eurjchem-638	281	100	,	,	PUNCT
eurjchem-638	281	101	r.	r.	PROPN
eurjchem-638	281	102	;	;	PUNCT
eurjchem-638	281	103	hasegawa	hasegawa	PROPN
eurjchem-638	281	104	,	,	PUNCT
eurjchem-638	281	105	j.	j.	PROPN
eurjchem-638	281	106	;	;	PUNCT
eurjchem-638	281	107	ishida	ishida	PROPN
eurjchem-638	281	108	,	,	PUNCT
eurjchem-638	281	109	m.	m.	NOUN
eurjchem-638	281	110	;	;	PUNCT
eurjchem-638	281	111	nakajima	nakajima	PROPN
eurjchem-638	281	112	,	,	PUNCT
eurjchem-638	281	113	t.	t.	PROPN
eurjchem-638	281	114	;	;	PUNCT
eurjchem-638	281	115	honda	honda	NOUN
eurjchem-638	281	116	,	,	PUNCT
eurjchem-638	281	117	y.	y.	PROPN
eurjchem-638	281	118	;	;	PUNCT
eurjchem-638	281	119	kitao	kitao	PROPN
eurjchem-638	281	120	,	,	PUNCT
eurjchem-638	281	121	o.	o.	PROPN
eurjchem-638	281	122	;	;	PUNCT
eurjchem-638	281	123	nakai	nakai	PROPN
eurjchem-638	281	124	,	,	PUNCT
eurjchem-638	281	125	h.	h.	PROPN
eurjchem-638	281	126	;	;	PUNCT
eurjchem-638	281	127	vreven	vreven	VERB
eurjchem-638	281	128	,	,	PUNCT
eurjchem-638	281	129	t.	t.	PROPN
eurjchem-638	281	130	;	;	PUNCT
eurjchem-638	281	131	montgomery	montgomery	PROPN
eurjchem-638	281	132	,	,	PUNCT
eurjchem-638	281	133	jr	jr	PROPN
eurjchem-638	281	134	.	.	PROPN
eurjchem-638	281	135	,	,	PUNCT
eurjchem-638	281	136	j.	j.	PROPN
eurjchem-638	281	137	a.	a.	PROPN
eurjchem-638	281	138	;	;	PUNCT
eurjchem-638	281	139	peralta	peralta	PROPN
eurjchem-638	281	140	,	,	PUNCT
eurjchem-638	281	141	j.	j.	PROPN
eurjchem-638	281	142	e.	e.	PROPN
eurjchem-638	281	143	;	;	PUNCT
eurjchem-638	281	144	ogliaro	ogliaro	PROPN
eurjchem-638	281	145	,	,	PUNCT
eurjchem-638	281	146	f.	f.	PROPN
eurjchem-638	281	147	;	;	PUNCT
eurjchem-638	281	148	bearpark	bearpark	PROPN
eurjchem-638	281	149	,	,	PUNCT
eurjchem-638	281	150	m.	m.	NOUN
eurjchem-638	281	151	;	;	PUNCT
eurjchem-638	281	152	heyd	heyd	PROPN
eurjchem-638	281	153	,	,	PUNCT
eurjchem-638	281	154	j.	j.	PROPN
eurjchem-638	281	155	j.	j.	PROPN
eurjchem-638	281	156	;	;	PUNCT
eurjchem-638	281	157	brothers	brother	NOUN
eurjchem-638	281	158	,	,	PUNCT
eurjchem-638	281	159	e.	e.	PROPN
eurjchem-638	281	160	;	;	PUNCT
eurjchem-638	281	161	kudin	kudin	PROPN
eurjchem-638	281	162	,	,	PUNCT
eurjchem-638	281	163	k.	k.	PROPN
eurjchem-638	281	164	n.	n.	PROPN
eurjchem-638	281	165	;	;	PUNCT
eurjchem-638	281	166	staroverov	staroverov	X
eurjchem-638	281	167	,	,	PUNCT
eurjchem-638	281	168	v.	v.	ADP
eurjchem-638	281	169	n.	n.	NOUN
eurjchem-638	281	170	;	;	PUNCT
eurjchem-638	281	171	kobayashi	kobayashi	PROPN
eurjchem-638	281	172	,	,	PUNCT
eurjchem-638	281	173	r.	r.	PROPN
eurjchem-638	281	174	;	;	PUNCT
eurjchem-638	281	175	normand	normand	PROPN
eurjchem-638	281	176	,	,	PUNCT
eurjchem-638	281	177	j.	j.	PROPN
eurjchem-638	281	178	;	;	PUNCT
eurjchem-638	281	179	raghavachari	raghavachari	PROPN
eurjchem-638	281	180	,	,	PUNCT
eurjchem-638	281	181	k.	k.	PROPN
eurjchem-638	281	182	;	;	PUNCT
eurjchem-638	281	183	rendell	rendell	PROPN
eurjchem-638	281	184	,	,	PUNCT
eurjchem-638	281	185	a.	a.	NOUN
eurjchem-638	281	186	;	;	PUNCT
eurjchem-638	281	187	burant	burant	PROPN
eurjchem-638	281	188	,	,	PUNCT
eurjchem-638	281	189	j.	j.	PROPN
eurjchem-638	281	190	c.	c.	PROPN
eurjchem-638	281	191	;	;	PUNCT
eurjchem-638	281	192	iyengar	iyengar	PROPN
eurjchem-638	281	193	,	,	PUNCT
eurjchem-638	281	194	s.	s.	PROPN
eurjchem-638	281	195	s.	s.	PROPN
eurjchem-638	281	196	;	;	PUNCT
eurjchem-638	281	197	tomasi	tomasi	PROPN
eurjchem-638	281	198	,	,	PUNCT
eurjchem-638	281	199	j.	j.	PROPN
eurjchem-638	281	200	;	;	PUNCT
eurjchem-638	281	201	cossi	cossi	PROPN
eurjchem-638	281	202	,	,	PUNCT
eurjchem-638	281	203	m.	m.	NOUN
eurjchem-638	281	204	;	;	PUNCT
eurjchem-638	281	205	rega	rega	PROPN
eurjchem-638	281	206	,	,	PUNCT
eurjchem-638	281	207	n.	n.	NOUN
eurjchem-638	281	208	;	;	PUNCT
eurjchem-638	281	209	millam	millam	ADJ
eurjchem-638	281	210	,	,	PUNCT
eurjchem-638	281	211	n.	n.	PROPN
eurjchem-638	281	212	j.	j.	PROPN
eurjchem-638	281	213	;	;	PUNCT
eurjchem-638	281	214	klene	klene	PROPN
eurjchem-638	281	215	,	,	PUNCT
eurjchem-638	281	216	m.	m.	NOUN
eurjchem-638	281	217	;	;	PUNCT
eurjchem-638	281	218	knox	knox	PROPN
eurjchem-638	281	219	,	,	PUNCT
eurjchem-638	281	220	j.	j.	PROPN
eurjchem-638	281	221	e.	e.	PROPN
eurjchem-638	281	222	;	;	PUNCT
eurjchem-638	281	223	cross	cross	PROPN
eurjchem-638	281	224	,	,	PUNCT
eurjchem-638	281	225	j.	j.	PROPN
eurjchem-638	281	226	b.	b.	PROPN
eurjchem-638	281	227	;	;	PUNCT
eurjchem-638	281	228	bakken	bakken	PROPN
eurjchem-638	281	229	,	,	PUNCT
eurjchem-638	281	230	v.	v.	PROPN
eurjchem-638	281	231	;	;	PUNCT
eurjchem-638	281	232	adamo	adamo	PROPN
eurjchem-638	281	233	,	,	PUNCT
eurjchem-638	281	234	c.	c.	PROPN
eurjchem-638	281	235	;	;	PUNCT
eurjchem-638	281	236	jaramillo	jaramillo	PROPN
eurjchem-638	281	237	,	,	PUNCT
eurjchem-638	281	238	j.	j.	PROPN
eurjchem-638	281	239	;	;	PUNCT
eurjchem-638	281	240	gomperts	gomperts	PROPN
eurjchem-638	281	241	,	,	PUNCT
eurjchem-638	281	242	r.	r.	PROPN
eurjchem-638	281	243	;	;	PUNCT
eurjchem-638	281	244	stratmann	stratmann	PROPN
eurjchem-638	281	245	,	,	PUNCT
eurjchem-638	281	246	r.	r.	PROPN
eurjchem-638	281	247	e.	e.	PROPN
eurjchem-638	281	248	;	;	PUNCT
eurjchem-638	281	249	yazyev	yazyev	PROPN
eurjchem-638	281	250	,	,	PUNCT
eurjchem-638	281	251	o.	o.	PROPN
eurjchem-638	281	252	;	;	PUNCT
eurjchem-638	281	253	austin	austin	PROPN
eurjchem-638	281	254	,	,	PUNCT
eurjchem-638	281	255	a.	a.	PROPN
eurjchem-638	281	256	j.	j.	PROPN
eurjchem-638	281	257	;	;	PUNCT
eurjchem-638	281	258	cammi	cammi	PROPN
eurjchem-638	281	259	,	,	PUNCT
eurjchem-638	281	260	r.	r.	PROPN
eurjchem-638	281	261	;	;	PUNCT
eurjchem-638	281	262	pomelli	pomelli	PROPN
eurjchem-638	281	263	,	,	PUNCT
eurjchem-638	281	264	c.	c.	NOUN
eurjchem-638	281	265	;	;	PUNCT
eurjchem-638	281	266	ochterski	ochterski	PROPN
eurjchem-638	281	267	,	,	PUNCT
eurjchem-638	281	268	j.	j.	PROPN
eurjchem-638	281	269	w.	w.	PROPN
eurjchem-638	281	270	;	;	PUNCT
eurjchem-638	281	271	martin	martin	PROPN
eurjchem-638	281	272	,	,	PUNCT
eurjchem-638	281	273	r.	r.	PROPN
eurjchem-638	281	274	l.	l.	PROPN
eurjchem-638	281	275	;	;	PUNCT
eurjchem-638	281	276	morokuma	morokuma	PROPN
eurjchem-638	281	277	,	,	PUNCT
eurjchem-638	281	278	k.	k.	PROPN
eurjchem-638	281	279	;	;	PUNCT
eurjchem-638	281	280	zakrzewski	zakrzewski	PROPN
eurjchem-638	281	281	,	,	PUNCT
eurjchem-638	281	282	v.	v.	PROPN
eurjchem-638	281	283	g.	g.	PROPN
eurjchem-638	281	284	;	;	PUNCT
eurjchem-638	281	285	voth	voth	PROPN
eurjchem-638	281	286	,	,	PUNCT
eurjchem-638	281	287	g.	g.	PROPN
eurjchem-638	281	288	a.	a.	PROPN
eurjchem-638	281	289	;	;	PUNCT
eurjchem-638	281	290	salvador	salvador	PROPN
eurjchem-638	281	291	,	,	PUNCT
eurjchem-638	281	292	p.	p.	PROPN
eurjchem-638	281	293	;	;	PUNCT
eurjchem-638	281	294	dannenberg	dannenberg	PROPN
eurjchem-638	281	295	,	,	PUNCT
eurjchem-638	281	296	j.	j.	PROPN
eurjchem-638	281	297	j.	j.	PROPN
eurjchem-638	281	298	;	;	PUNCT
eurjchem-638	281	299	dapprich	dapprich	PROPN
eurjchem-638	281	300	,	,	PUNCT
eurjchem-638	281	301	s.	s.	PROPN
eurjchem-638	281	302	;	;	PUNCT
eurjchem-638	281	303	daniels	daniels	PROPN
eurjchem-638	281	304	,	,	PUNCT
eurjchem-638	281	305	a.	a.	PROPN
eurjchem-638	281	306	d.	d.	PROPN
eurjchem-638	281	307	;	;	PUNCT
eurjchem-638	281	308	farkas	farkas	PROPN
eurjchem-638	281	309	,	,	PUNCT
eurjchem-638	281	310	ö.	ö.	PROPN
eurjchem-638	281	311	;	;	PUNCT
eurjchem-638	281	312	foresman	foresman	PROPN
eurjchem-638	281	313	,	,	PUNCT
eurjchem-638	281	314	j.	j.	PROPN
eurjchem-638	281	315	b.	b.	PROPN
eurjchem-638	281	316	;	;	PUNCT
eurjchem-638	281	317	ortiz	ortiz	PROPN
eurjchem-638	281	318	,	,	PUNCT
eurjchem-638	281	319	j.	j.	PROPN
eurjchem-638	281	320	v.	v.	PROPN
eurjchem-638	281	321	;	;	PUNCT
eurjchem-638	281	322	cioslowski	cioslowski	PROPN
eurjchem-638	281	323	,	,	PUNCT
eurjchem-638	281	324	j.	j.	PROPN
eurjchem-638	281	325	;	;	PUNCT
eurjchem-638	281	326	fox	fox	PROPN
eurjchem-638	281	327	,	,	PUNCT
eurjchem-638	281	328	d.	d.	PROPN
eurjchem-638	281	329	j.	j.	PROPN
eurjchem-638	281	330	gaussian	gaussian	PROPN
eurjchem-638	281	331	,	,	PUNCT
eurjchem-638	281	332	inc	inc	PROPN
eurjchem-638	281	333	.	.	PROPN
eurjchem-638	281	334	,	,	PUNCT
eurjchem-638	281	335	wallingford	wallingford	PROPN
eurjchem-638	281	336	ct	ct	PROPN
eurjchem-638	281	337	,	,	PUNCT
eurjchem-638	281	338	2009	2009	NUM
eurjchem-638	281	339	.	.	PUNCT
eurjchem-638	282	1	[	[	X
eurjchem-638	282	2	21	21	NUM
eurjchem-638	282	3	]	]	PUNCT
eurjchem-638	282	4	.	.	PUNCT
eurjchem-638	282	5	parr	parr	PROPN
eurjchem-638	282	6	,	,	PUNCT
eurjchem-638	282	7	r.	r.	PROPN
eurjchem-638	282	8	g.	g.	PROPN
eurjchem-638	282	9	;	;	PUNCT
eurjchem-638	282	10	yang	yang	PROPN
eurjchem-638	282	11	,	,	PUNCT
eurjchem-638	282	12	w.	w.	PROPN
eurjchem-638	282	13	density‐functional	density‐functional	PROPN
eurjchem-638	282	14	theory	theory	NOUN
eurjchem-638	282	15	of	of	ADP
eurjchem-638	282	16	atoms	atom	NOUN
eurjchem-638	282	17	and	and	CCONJ
eurjchem-638	282	18	molecules	molecule	NOUN
eurjchem-638	282	19	,	,	PUNCT
eurjchem-638	282	20	oxford	oxford	PROPN
eurjchem-638	282	21	university	university	PROPN
eurjchem-638	282	22	press	press	NOUN
eurjchem-638	282	23	,	,	PUNCT
eurjchem-638	282	24	new	new	PROPN
eurjchem-638	282	25	york	york	PROPN
eurjchem-638	282	26	,	,	PUNCT
eurjchem-638	282	27	1994	1994	NUM
eurjchem-638	282	28	.	.	PUNCT
eurjchem-638	283	1	[	[	X
eurjchem-638	283	2	22	22	NUM
eurjchem-638	283	3	]	]	PUNCT
eurjchem-638	283	4	.	.	PUNCT
eurjchem-638	284	1	neumann	neumann	PROPN
eurjchem-638	284	2	,	,	PUNCT
eurjchem-638	284	3	r.	r.	PROPN
eurjchem-638	284	4	;	;	PUNCT
eurjchem-638	284	5	nobes	nobes	PROPN
eurjchem-638	284	6	,	,	PUNCT
eurjchem-638	284	7	r.	r.	PROPN
eurjchem-638	284	8	h.	h.	PROPN
eurjchem-638	284	9	;	;	PUNCT
eurjchem-638	284	10	handy	handy	ADJ
eurjchem-638	284	11	,	,	PUNCT
eurjchem-638	284	12	n.	n.	PROPN
eurjchem-638	284	13	c.	c.	PROPN
eurjchem-638	284	14	mol	mol	PROPN
eurjchem-638	284	15	.	.	PUNCT
eurjchem-638	284	16	phys	phy	NOUN
eurjchem-638	284	17	.	.	PUNCT
eurjchem-638	285	1	1996	1996	NUM
eurjchem-638	285	2	,	,	PUNCT
eurjchem-638	285	3	97	97	NUM
eurjchem-638	285	4	,	,	PUNCT
eurjchem-638	285	5	1‐36	1‐36	NUM
eurjchem-638	285	6	.	.	PUNCT
eurjchem-638	286	1	[	[	X
eurjchem-638	286	2	23	23	NUM
eurjchem-638	286	3	]	]	PUNCT
eurjchem-638	286	4	.	.	PUNCT
eurjchem-638	287	1	becke	becke	NOUN
eurjchem-638	287	2	,	,	PUNCT
eurjchem-638	287	3	a.	a.	PROPN
eurjchem-638	287	4	d.	d.	PROPN
eurjchem-638	287	5	phys	phys	PROPN
eurjchem-638	287	6	.	.	PUNCT
eurjchem-638	288	1	rev	rev	PROPN
eurjchem-638	288	2	.	.	PUNCT
eurjchem-638	289	1	a	a	DET
eurjchem-638	289	2	1988	1988	NUM
eurjchem-638	289	3	,	,	PUNCT
eurjchem-638	289	4	38	38	NUM
eurjchem-638	289	5	,	,	PUNCT
eurjchem-638	289	6	3098‐3100	3098‐3100	NUM
eurjchem-638	289	7	.	.	PUNCT
eurjchem-638	290	1	[	[	X
eurjchem-638	290	2	24	24	NUM
eurjchem-638	290	3	]	]	PUNCT
eurjchem-638	290	4	.	.	PUNCT
eurjchem-638	291	1	becke	becke	NOUN
eurjchem-638	291	2	,	,	PUNCT
eurjchem-638	291	3	a.	a.	PROPN
eurjchem-638	291	4	d.	d.	PROPN
eurjchem-638	291	5	j.	j.	PROPN
eurjchem-638	291	6	chem	chem	PROPN
eurjchem-638	291	7	.	.	PUNCT
eurjchem-638	292	1	phys	phy	NOUN
eurjchem-638	292	2	.	.	PUNCT
eurjchem-638	293	1	1993	1993	NUM
eurjchem-638	293	2	,	,	PUNCT
eurjchem-638	293	3	98	98	NUM
eurjchem-638	293	4	,	,	PUNCT
eurjchem-638	293	5	5648‐5652	5648‐5652	NUM
eurjchem-638	293	6	.	.	PUNCT
eurjchem-638	294	1	[	[	X
eurjchem-638	294	2	25	25	NUM
eurjchem-638	294	3	]	]	PUNCT
eurjchem-638	294	4	.	.	PUNCT
eurjchem-638	295	1	lee	lee	PROPN
eurjchem-638	295	2	,	,	PUNCT
eurjchem-638	295	3	c.	c.	PROPN
eurjchem-638	295	4	;	;	PUNCT
eurjchem-638	295	5	yang	yang	PROPN
eurjchem-638	295	6	,	,	PUNCT
eurjchem-638	295	7	w.	w.	PROPN
eurjchem-638	295	8	;	;	PUNCT
eurjchem-638	295	9	parr	parr	PROPN
eurjchem-638	295	10	,	,	PUNCT
eurjchem-638	295	11	r.	r.	PROPN
eurjchem-638	295	12	g.	g.	PROPN
eurjchem-638	295	13	phys	phys	PROPN
eurjchem-638	295	14	.	.	PUNCT
eurjchem-638	296	1	rev	rev	PROPN
eurjchem-638	296	2	.	.	PROPN
eurjchem-638	297	1	b	b	PROPN
eurjchem-638	297	2	1988	1988	NUM
eurjchem-638	297	3	,	,	PUNCT
eurjchem-638	297	4	37	37	NUM
eurjchem-638	297	5	,	,	PUNCT
eurjchem-638	297	6	785‐789	785‐789	NUM
eurjchem-638	297	7	.	.	PUNCT
eurjchem-638	298	1	[	[	X
eurjchem-638	298	2	26	26	NUM
eurjchem-638	298	3	]	]	PUNCT
eurjchem-638	298	4	.	.	PUNCT
eurjchem-638	299	1	gill	gill	PROPN
eurjchem-638	299	2	,	,	PUNCT
eurjchem-638	299	3	p.	p.	PROPN
eurjchem-638	299	4	m.	m.	PROPN
eurjchem-638	299	5	w.	w.	PROPN
eurjchem-638	299	6	;	;	PUNCT
eurjchem-638	299	7	johnson	johnson	PROPN
eurjchem-638	299	8	,	,	PUNCT
eurjchem-638	299	9	b.	b.	PROPN
eurjchem-638	299	10	g.	g.	PROPN
eurjchem-638	299	11	;	;	PUNCT
eurjchem-638	299	12	pople	pople	PROPN
eurjchem-638	299	13	,	,	PUNCT
eurjchem-638	299	14	j.	j.	PROPN
eurjchem-638	299	15	a.	a.	PROPN
eurjchem-638	299	16	;	;	PUNCT
eurjchem-638	299	17	frisch	frisch	PROPN
eurjchem-638	299	18	,	,	PUNCT
eurjchem-638	299	19	m.	m.	NOUN
eurjchem-638	299	20	j.	j.	PROPN
eurjchem-638	299	21	chem	chem	PROPN
eurjchem-638	299	22	.	.	PUNCT
eurjchem-638	300	1	phys	phy	NOUN
eurjchem-638	300	2	.	.	PUNCT
eurjchem-638	301	1	lett	lett	PROPN
eurjchem-638	301	2	.	.	PROPN
eurjchem-638	301	3	1992	1992	NUM
eurjchem-638	301	4	,	,	PUNCT
eurjchem-638	301	5	197	197	NUM
eurjchem-638	301	6	,	,	PUNCT
eurjchem-638	301	7	499‐505	499‐505	PROPN
eurjchem-638	301	8	.	.	PUNCT
eurjchem-638	302	1	[	[	X
eurjchem-638	302	2	27	27	NUM
eurjchem-638	302	3	]	]	PUNCT
eurjchem-638	302	4	.	.	PUNCT
eurjchem-638	303	1	kapp	kapp	PROPN
eurjchem-638	303	2	j.	j.	PROPN
eurjchem-638	303	3	;	;	PUNCT
eurjchem-638	303	4	remko	remko	NOUN
eurjchem-638	303	5	,	,	PUNCT
eurjchem-638	303	6	m.	m.	NOUN
eurjchem-638	303	7	;	;	PUNCT
eurjchem-638	303	8	schleyer	schleyer	NOUN
eurjchem-638	303	9	,	,	PUNCT
eurjchem-638	303	10	p.	p.	NOUN
eurjchem-638	303	11	v.	v.	PUNCT
eurjchem-638	304	1	p.	p.	PROPN
eurjchem-638	304	2	j.	j.	PROPN
eurjchem-638	304	3	am	am	PROPN
eurjchem-638	304	4	.	.	PUNCT
eurjchem-638	305	1	chem	chem	NOUN
eurjchem-638	305	2	.	.	PUNCT
eurjchem-638	306	1	soc	soc	PROPN
eurjchem-638	306	2	.	.	PUNCT
eurjchem-638	307	1	1996	1996	NUM
eurjchem-638	307	2	,	,	PUNCT
eurjchem-638	307	3	118	118	NUM
eurjchem-638	307	4	,	,	PUNCT
eurjchem-638	307	5	5745‐	5745‐	NUM
eurjchem-638	307	6	5751	5751	NUM
eurjchem-638	307	7	.	.	PUNCT
eurjchem-638	308	1	[	[	X
eurjchem-638	308	2	28	28	NUM
eurjchem-638	308	3	]	]	PUNCT
eurjchem-638	308	4	.	.	PUNCT
eurjchem-638	309	1	scott	scott	PROPN
eurjchem-638	309	2	,	,	PUNCT
eurjchem-638	309	3	a.	a.	NOUN
eurjchem-638	309	4	p.	p.	NOUN
eurjchem-638	309	5	;	;	PUNCT
eurjchem-638	309	6	radom	radom	NOUN
eurjchem-638	309	7	,	,	PUNCT
eurjchem-638	309	8	l.	l.	PROPN
eurjchem-638	309	9	j.	j.	PROPN
eurjchem-638	309	10	phys	phys	PROPN
eurjchem-638	309	11	.	.	PUNCT
eurjchem-638	310	1	chem	chem	PROPN
eurjchem-638	310	2	.	.	PUNCT
eurjchem-638	311	1	1996	1996	NUM
eurjchem-638	311	2	,	,	PUNCT
eurjchem-638	311	3	100	100	NUM
eurjchem-638	311	4	,	,	PUNCT
eurjchem-638	311	5	16502‐16513	16502‐16513	NUM
eurjchem-638	311	6	.	.	PUNCT
eurjchem-638	312	1	[	[	X
eurjchem-638	312	2	29	29	NUM
eurjchem-638	312	3	]	]	PUNCT
eurjchem-638	312	4	.	.	PUNCT
eurjchem-638	313	1	del	del	PROPN
eurjchem-638	313	2	bene	bene	PROPN
eurjchem-638	313	3	,	,	PUNCT
eurjchem-638	313	4	j.	j.	PROPN
eurjchem-638	313	5	e.	e.	PROPN
eurjchem-638	313	6	j.	j.	PROPN
eurjchem-638	313	7	phys	phys	PROPN
eurjchem-638	313	8	.	.	PUNCT
eurjchem-638	314	1	chem	chem	PROPN
eurjchem-638	314	2	.	.	PUNCT
eurjchem-638	315	1	1993	1993	NUM
eurjchem-638	315	2	,	,	PUNCT
eurjchem-638	315	3	97	97	NUM
eurjchem-638	315	4	,	,	PUNCT
eurjchem-638	315	5	107‐110	107‐110	NUM
eurjchem-638	315	6	.	.	PUNCT
eurjchem-638	316	1	[	[	X
eurjchem-638	316	2	30	30	NUM
eurjchem-638	316	3	]	]	PUNCT
eurjchem-638	316	4	.	.	PUNCT
eurjchem-638	317	1	puszynska‐tuszkanow	puszynska‐tuszkanow	ADJ
eurjchem-638	317	2	,	,	PUNCT
eurjchem-638	317	3	m.	m.	NOUN
eurjchem-638	317	4	;	;	PUNCT
eurjchem-638	317	5	daszkiewicz	daszkiewicz	NOUN
eurjchem-638	317	6	,	,	PUNCT
eurjchem-638	317	7	m.	m.	NOUN
eurjchem-638	317	8	;	;	PUNCT
eurjchem-638	317	9	maciejewska	maciejewska	PROPN
eurjchem-638	317	10	,	,	PUNCT
eurjchem-638	317	11	g.	g.	PROPN
eurjchem-638	317	12	;	;	PUNCT
eurjchem-638	317	13	adach	adach	NOUN
eurjchem-638	317	14	,	,	PUNCT
eurjchem-638	317	15	a.	a.	NOUN
eurjchem-638	317	16	;	;	PUNCT
eurjchem-638	317	17	cieslak‐golonka	cieslak‐golonka	NOUN
eurjchem-638	317	18	,	,	PUNCT
eurjchem-638	317	19	m.	m.	NOUN
eurjchem-638	317	20	struct	struct	NOUN
eurjchem-638	317	21	.	.	PUNCT
eurjchem-638	318	1	chem	chem	NOUN
eurjchem-638	318	2	.	.	PUNCT
eurjchem-638	319	1	2010	2010	NUM
eurjchem-638	319	2	,	,	PUNCT
eurjchem-638	319	3	21	21	NUM
eurjchem-638	319	4	,	,	PUNCT
eurjchem-638	319	5	315‐332	315‐332	NUM
eurjchem-638	319	6	.	.	PUNCT
eurjchem-638	320	1	[	[	X
eurjchem-638	320	2	31	31	NUM
eurjchem-638	320	3	]	]	PUNCT
eurjchem-638	320	4	.	.	PUNCT
eurjchem-638	321	1	vendano	vendano	PROPN
eurjchem-638	321	2	,	,	PUNCT
eurjchem-638	321	3	c.	c.	PROPN
eurjchem-638	321	4	;	;	PUNCT
eurjchem-638	321	5	menendez	menendez	PROPN
eurjchem-638	321	6	,	,	PUNCT
eurjchem-638	321	7	j.	j.	PROPN
eurjchem-638	321	8	c.	c.	PROPN
eurjchem-638	321	9	in	in	ADP
eurjchem-638	321	10	hydantoin	hydantoin	PROPN
eurjchem-638	321	11	and	and	CCONJ
eurjchem-638	321	12	its	its	PRON
eurjchem-638	321	13	derivatives	derivative	NOUN
eurjchem-638	321	14	.	.	PUNCT
eurjchem-638	322	1	kirk‐	kirk‐	PROPN
eurjchem-638	322	2	othmer	othmer	PROPN
eurjchem-638	322	3	’s	’s	PART
eurjchem-638	322	4	encyclopedia	encyclopedia	NOUN
eurjchem-638	322	5	of	of	ADP
eurjchem-638	322	6	chemical	chemical	NOUN
eurjchem-638	322	7	technology	technology	NOUN
eurjchem-638	322	8	,	,	PUNCT
eurjchem-638	322	9	2000	2000	NUM
eurjchem-638	322	10	,	,	PUNCT
eurjchem-638	322	11	13	13	NUM
eurjchem-638	322	12	,	,	PUNCT
eurjchem-638	322	13	512‐533	512‐533	NOUN
eurjchem-638	322	14	.	.	PUNCT
eurjchem-638	323	1	[	[	X
eurjchem-638	323	2	32	32	NUM
eurjchem-638	323	3	]	]	PUNCT
eurjchem-638	323	4	.	.	PUNCT
eurjchem-638	323	5	meot‐ner	meot‐ner	NOUN
eurjchem-638	323	6	(	(	PUNCT
eurjchem-638	323	7	mautner	mautner	NOUN
eurjchem-638	323	8	)	)	PUNCT
eurjchem-638	323	9	,	,	PUNCT
eurjchem-638	323	10	m.	m.	NOUN
eurjchem-638	323	11	j.	j.	PROPN
eurjchem-638	323	12	j.	j.	PROPN
eurjchem-638	323	13	am	am	PROPN
eurjchem-638	323	14	.	.	PUNCT
eurjchem-638	324	1	chem	chem	PROPN
eurjchem-638	324	2	.	.	PUNCT
eurjchem-638	325	1	soc	soc	PROPN
eurjchem-638	325	2	.	.	PUNCT
eurjchem-638	326	1	1988	1988	NUM
eurjchem-638	326	2	,	,	PUNCT
eurjchem-638	326	3	110	110	NUM
eurjchem-638	326	4	,	,	PUNCT
eurjchem-638	326	5	3071‐3075	3071‐3075	NUM
eurjchem-638	326	6	.	.	PUNCT