id	sid	tid	token	lemma	pos
ecletica-598	1	1	eclética	eclética	PROPN
ecletica-598	1	2	química	química	PROPN
ecletica-598	1	3	print	print	PROPN
ecletica-598	1	4	version	version	PROPN
ecletica-598	1	5	issn	issn	PROPN
ecletica-598	1	6	0100	0100	NUM
ecletica-598	1	7	-	-	PUNCT
ecletica-598	1	8	4670on	4670on	NOUN
ecletica-598	1	9	-	-	PUNCT
ecletica-598	1	10	line	line	NOUN
ecletica-598	1	11	version	version	NOUN
ecletica-598	1	12	issn	issn	PROPN
ecletica-598	1	13	1678	1678	NUM
ecletica-598	1	14	-	-	SYM
ecletica-598	1	15	4618	4618	NUM
ecletica-598	1	16	eclet	eclet	NOUN
ecletica-598	1	17	.	.	PUNCT
ecletica-598	2	1	quím	quím	PROPN
ecletica-598	2	2	.	.	PUNCT
ecletica-598	3	1	vol.23	vol.23	PROPN
ecletica-598	3	2	são	são	PROPN
ecletica-598	3	3	paulo	paulo	PROPN
ecletica-598	3	4	1998	1998	NUM
ecletica-598	3	5	http://dx.doi.org/10.1590/s0100-46701998000100006	http://dx.doi.org/10.1590/s0100-46701998000100006	NUM
ecletica-598	3	6	basicities	basicitie	NOUN
ecletica-598	3	7	of	of	ADP
ecletica-598	3	8	primary	primary	ADJ
ecletica-598	3	9	arylamines	arylamine	NOUN
ecletica-598	3	10	and	and	CCONJ
ecletica-598	3	11	calculated	calculate	VERB
ecletica-598	3	12	amine	amine	ADJ
ecletica-598	3	13	nitrogen	nitrogen	NOUN
ecletica-598	3	14	electronic	electronic	ADJ
ecletica-598	3	15	charges	charge	NOUN
ecletica-598	3	16	sérgio	sérgio	VERB
ecletica-598	3	17	roberto	roberto	PROPN
ecletica-598	3	18	de	de	PROPN
ecletica-598	3	19	andrade	andrade	PROPN
ecletica-598	3	20	leite	leite	PROPN
ecletica-598	3	21	*	*	PROPN
ecletica-598	3	22	abstract	abstract	NOUN
ecletica-598	3	23	:	:	PUNCT
ecletica-598	3	24	mülliken	mülliken	VERB
ecletica-598	3	25	charges	charge	NOUN
ecletica-598	3	26	on	on	ADP
ecletica-598	3	27	nitrogen	nitrogen	NOUN
ecletica-598	3	28	atoms	atom	NOUN
ecletica-598	3	29	were	be	AUX
ecletica-598	3	30	calculated	calculate	VERB
ecletica-598	3	31	for	for	ADP
ecletica-598	3	32	several	several	ADJ
ecletica-598	3	33	arylamines	arylamine	NOUN
ecletica-598	3	34	,	,	PUNCT
ecletica-598	3	35	utilizing	utilize	VERB
ecletica-598	3	36	the	the	DET
ecletica-598	3	37	am1	am1	PROPN
ecletica-598	3	38	quantum	quantum	ADJ
ecletica-598	3	39	chemistry	chemistry	NOUN
ecletica-598	3	40	method	method	NOUN
ecletica-598	3	41	,	,	PUNCT
ecletica-598	3	42	relating	relate	VERB
ecletica-598	3	43	their	their	PRON
ecletica-598	3	44	values	value	NOUN
ecletica-598	3	45	to	to	ADP
ecletica-598	3	46	experimental	experimental	ADJ
ecletica-598	3	47	amine	amine	ADJ
ecletica-598	3	48	pka	pka	PROPN
ecletica-598	3	49	.	.	PUNCT
ecletica-598	4	1	direct	direct	ADJ
ecletica-598	4	2	relation	relation	NOUN
ecletica-598	4	3	between	between	ADP
ecletica-598	4	4	pka	pka	PROPN
ecletica-598	4	5	and	and	CCONJ
ecletica-598	4	6	nitrogen	nitrogen	NOUN
ecletica-598	4	7	charges	charge	NOUN
ecletica-598	4	8	was	be	AUX
ecletica-598	4	9	found	find	VERB
ecletica-598	4	10	.	.	PUNCT
ecletica-598	5	1	the	the	DET
ecletica-598	5	2	amines	amine	NOUN
ecletica-598	5	3	energies	energy	NOUN
ecletica-598	5	4	of	of	ADP
ecletica-598	5	5	protonation	protonation	NOUN
ecletica-598	5	6	,	,	PUNCT
ecletica-598	5	7	calculated	calculate	VERB
ecletica-598	5	8	by	by	ADP
ecletica-598	5	9	the	the	DET
ecletica-598	5	10	same	same	ADJ
ecletica-598	5	11	method	method	NOUN
ecletica-598	5	12	,	,	PUNCT
ecletica-598	5	13	also	also	ADV
ecletica-598	5	14	correlate	correlate	VERB
ecletica-598	5	15	directly	directly	ADV
ecletica-598	5	16	with	with	ADP
ecletica-598	5	17	these	these	DET
ecletica-598	5	18	charges	charge	NOUN
ecletica-598	5	19	.	.	PUNCT
ecletica-598	6	1	keywords	keyword	NOUN
ecletica-598	6	2	:	:	PUNCT
ecletica-598	6	3	arylamines	arylamine	NOUN
ecletica-598	6	4	;	;	PUNCT
ecletica-598	6	5	basicity	basicity	NOUN
ecletica-598	6	6	;	;	PUNCT
ecletica-598	6	7	n	n	DET
ecletica-598	6	8	mülliken	mülliken	VERB
ecletica-598	6	9	charge	charge	NOUN
ecletica-598	6	10	;	;	PUNCT
ecletica-598	6	11	am1	am1	PROPN
ecletica-598	6	12	.	.	PROPN
ecletica-598	6	13	introduction	introduction	NOUN
ecletica-598	6	14	the	the	DET
ecletica-598	6	15	primary	primary	ADJ
ecletica-598	6	16	amines	amine	NOUN
ecletica-598	6	17	are	be	AUX
ecletica-598	6	18	organic	organic	ADJ
ecletica-598	6	19	bases	basis	NOUN
ecletica-598	6	20	with	with	ADP
ecletica-598	6	21	general	general	ADJ
ecletica-598	6	22	formula	formula	NOUN
ecletica-598	6	23	rnh2	rnh2	NOUN
ecletica-598	6	24	,	,	PUNCT
ecletica-598	6	25	that	that	PRON
ecletica-598	6	26	react	react	VERB
ecletica-598	6	27	with	with	ADP
ecletica-598	6	28	the	the	DET
ecletica-598	6	29	proton	proton	NOUN
ecletica-598	6	30	according	accord	VERB
ecletica-598	6	31	to	to	ADP
ecletica-598	6	32	the	the	DET
ecletica-598	6	33	equation	equation	NOUN
ecletica-598	6	34	:	:	PUNCT
ecletica-598	6	35	rnh2	rnh2	NOUN
ecletica-598	6	36	+	+	CCONJ
ecletica-598	6	37	h+	h+	PUNCT
ecletica-598	6	38	rnh+	rnh+	NOUN
ecletica-598	6	39	3	3	NUM
ecletica-598	6	40	if	if	SCONJ
ecletica-598	6	41	r	r	NOUN
ecletica-598	6	42	is	be	AUX
ecletica-598	6	43	an	an	DET
ecletica-598	6	44	aryl	aryl	NOUN
ecletica-598	6	45	group	group	NOUN
ecletica-598	6	46	,	,	PUNCT
ecletica-598	6	47	then	then	ADV
ecletica-598	6	48	the	the	DET
ecletica-598	6	49	amine	amine	NOUN
ecletica-598	6	50	is	be	AUX
ecletica-598	6	51	an	an	DET
ecletica-598	6	52	aromatic	aromatic	ADJ
ecletica-598	6	53	amine	amine	NOUN
ecletica-598	6	54	or	or	CCONJ
ecletica-598	6	55	arylamine	arylamine	NOUN
ecletica-598	6	56	,	,	PUNCT
ecletica-598	6	57	represented	represent	VERB
ecletica-598	6	58	by	by	ADP
ecletica-598	6	59	arnh2	arnh2	PROPN
ecletica-598	6	60	.	.	PUNCT
ecletica-598	7	1	the	the	DET
ecletica-598	7	2	logarithm	logarithm	NOUN
ecletica-598	7	3	of	of	ADP
ecletica-598	7	4	the	the	DET
ecletica-598	7	5	dissociation	dissociation	NOUN
ecletica-598	7	6	constant	constant	ADJ
ecletica-598	7	7	of	of	ADP
ecletica-598	7	8	the	the	DET
ecletica-598	7	9	protonated	protonate	VERB
ecletica-598	7	10	arylamine	arylamine	NOUN
ecletica-598	7	11	,	,	PUNCT
ecletica-598	7	12	pka	pka	PROPN
ecletica-598	7	13	,	,	PUNCT
ecletica-598	7	14	is	be	AUX
ecletica-598	7	15	defined	define	VERB
ecletica-598	7	16	as	as	SCONJ
ecletica-598	7	17	it	it	PRON
ecletica-598	7	18	increases	increase	VERB
ecletica-598	7	19	with	with	ADP
ecletica-598	7	20	the	the	DET
ecletica-598	7	21	amine	amine	ADJ
ecletica-598	7	22	basicity	basicity	NOUN
ecletica-598	7	23	as	as	ADP
ecletica-598	7	24	the	the	DET
ecletica-598	7	25	acidity	acidity	NOUN
ecletica-598	7	26	of	of	ADP
ecletica-598	7	27	the	the	DET
ecletica-598	7	28	protonated	protonate	VERB
ecletica-598	7	29	amine	amine	ADJ
ecletica-598	7	30	decreases	decrease	NOUN
ecletica-598	7	31	.	.	PUNCT
ecletica-598	8	1	on	on	ADP
ecletica-598	8	2	the	the	DET
ecletica-598	8	3	other	other	ADJ
ecletica-598	8	4	hand	hand	NOUN
ecletica-598	8	5	,	,	PUNCT
ecletica-598	8	6	it	it	PRON
ecletica-598	8	7	is	be	AUX
ecletica-598	8	8	reasonable	reasonable	ADJ
ecletica-598	8	9	to	to	PART
ecletica-598	8	10	suppose	suppose	VERB
ecletica-598	8	11	that	that	SCONJ
ecletica-598	8	12	the	the	PRON
ecletica-598	8	13	greater	great	ADJ
ecletica-598	8	14	the	the	DET
ecletica-598	8	15	electronic	electronic	ADJ
ecletica-598	8	16	charge	charge	NOUN
ecletica-598	8	17	on	on	ADP
ecletica-598	8	18	the	the	DET
ecletica-598	8	19	amine	amine	ADJ
ecletica-598	8	20	nitrogen	nitrogen	NOUN
ecletica-598	8	21	the	the	PRON
ecletica-598	8	22	stronger	strong	ADJ
ecletica-598	8	23	will	will	AUX
ecletica-598	8	24	be	be	AUX
ecletica-598	8	25	its	its	PRON
ecletica-598	8	26	basicity	basicity	NOUN
ecletica-598	8	27	.	.	PUNCT
ecletica-598	9	1	quantum	quantum	ADJ
ecletica-598	9	2	chemistry	chemistry	NOUN
ecletica-598	9	3	methods	method	NOUN
ecletica-598	9	4	offer	offer	VERB
ecletica-598	9	5	the	the	DET
ecletica-598	9	6	possibility	possibility	NOUN
ecletica-598	9	7	of	of	ADP
ecletica-598	9	8	calculating	calculate	VERB
ecletica-598	9	9	atomic	atomic	ADJ
ecletica-598	9	10	charges	charge	NOUN
ecletica-598	9	11	.	.	PUNCT
ecletica-598	10	1	there	there	PRON
ecletica-598	10	2	are	be	VERB
ecletica-598	10	3	several	several	ADJ
ecletica-598	10	4	ways	way	NOUN
ecletica-598	10	5	to	to	PART
ecletica-598	10	6	define	define	VERB
ecletica-598	10	7	them	they	PRON
ecletica-598	10	8	,	,	PUNCT
ecletica-598	10	9	and	and	CCONJ
ecletica-598	10	10	the	the	DET
ecletica-598	10	11	mlliken	mlliken	ADJ
ecletica-598	10	12	atomic	atomic	ADJ
ecletica-598	10	13	charges	charge	NOUN
ecletica-598	10	14	are	be	AUX
ecletica-598	10	15	the	the	DET
ecletica-598	10	16	most	most	ADV
ecletica-598	10	17	commonly	commonly	ADV
ecletica-598	10	18	used	use	VERB
ecletica-598	10	19	in	in	ADP
ecletica-598	10	20	molecular	molecular	ADJ
ecletica-598	10	21	orbital	orbital	ADJ
ecletica-598	10	22	theory	theory	NOUN
ecletica-598	10	23	.	.	PUNCT
ecletica-598	11	1	these	these	DET
ecletica-598	11	2	quantities	quantity	NOUN
ecletica-598	11	3	are	be	AUX
ecletica-598	11	4	not	not	PART
ecletica-598	11	5	"	"	PUNCT
ecletica-598	11	6	observables	observable	NOUN
ecletica-598	11	7	"	"	PUNCT
ecletica-598	11	8	in	in	ADP
ecletica-598	11	9	the	the	DET
ecletica-598	11	10	quantum	quantum	ADJ
ecletica-598	11	11	mechanics	mechanic	NOUN
ecletica-598	11	12	sense	sense	NOUN
ecletica-598	11	13	,	,	PUNCT
ecletica-598	11	14	and	and	CCONJ
ecletica-598	11	15	have	have	VERB
ecletica-598	11	16	http://www.scielo.br/scielo.php?script=sci_serial&pid=0100-4670&lng=en&nrm=iso	http://www.scielo.br/scielo.php?script=sci_serial&pid=0100-4670&lng=en&nrm=iso	NOUN
ecletica-598	11	17	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#back	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#back	VERB
ecletica-598	11	18	only	only	ADV
ecletica-598	11	19	an	an	DET
ecletica-598	11	20	approximate	approximate	ADJ
ecletica-598	11	21	relation	relation	NOUN
ecletica-598	11	22	to	to	PART
ecletica-598	11	23	experiment	experiment	VERB
ecletica-598	11	24	.	.	PUNCT
ecletica-598	12	1	their	their	PRON
ecletica-598	12	2	values	value	NOUN
ecletica-598	12	3	are	be	AUX
ecletica-598	12	4	sensitive	sensitive	ADJ
ecletica-598	12	5	to	to	ADP
ecletica-598	12	6	the	the	DET
ecletica-598	12	7	semi	semi	ADJ
ecletica-598	12	8	-	-	ADJ
ecletica-598	12	9	empirical	empirical	ADJ
ecletica-598	12	10	calculation	calculation	NOUN
ecletica-598	12	11	method	method	NOUN
ecletica-598	12	12	or	or	CCONJ
ecletica-598	12	13	to	to	ADP
ecletica-598	12	14	the	the	DET
ecletica-598	12	15	basis	basis	NOUN
ecletica-598	12	16	set	set	NOUN
ecletica-598	12	17	of	of	ADP
ecletica-598	12	18	an	an	DET
ecletica-598	12	19	ab	ab	PROPN
ecletica-598	12	20	initio	initio	NOUN
ecletica-598	12	21	procedure	procedure	NOUN
ecletica-598	12	22	.	.	PUNCT
ecletica-598	13	1	but	but	CCONJ
ecletica-598	13	2	,	,	PUNCT
ecletica-598	13	3	values	value	NOUN
ecletica-598	13	4	obtained	obtain	VERB
ecletica-598	13	5	by	by	ADP
ecletica-598	13	6	the	the	DET
ecletica-598	13	7	same	same	ADJ
ecletica-598	13	8	method	method	NOUN
ecletica-598	13	9	for	for	ADP
ecletica-598	13	10	similar	similar	ADJ
ecletica-598	13	11	chemical	chemical	NOUN
ecletica-598	13	12	groups	group	NOUN
ecletica-598	13	13	in	in	ADP
ecletica-598	13	14	related	related	ADJ
ecletica-598	13	15	molecules	molecule	NOUN
ecletica-598	13	16	,	,	PUNCT
ecletica-598	13	17	can	can	AUX
ecletica-598	13	18	be	be	AUX
ecletica-598	13	19	of	of	ADP
ecletica-598	13	20	significance	significance	NOUN
ecletica-598	13	21	for	for	ADP
ecletica-598	13	22	comparative	comparative	ADJ
ecletica-598	13	23	purposes	purpose	NOUN
ecletica-598	13	24	.	.	PUNCT
ecletica-598	14	1	calculations	calculation	NOUN
ecletica-598	14	2	have	have	AUX
ecletica-598	14	3	been	be	AUX
ecletica-598	14	4	performed	perform	VERB
ecletica-598	14	5	for	for	ADP
ecletica-598	14	6	atomic	atomic	ADJ
ecletica-598	14	7	charges	charge	NOUN
ecletica-598	14	8	on	on	ADP
ecletica-598	14	9	nitrogen	nitrogen	NOUN
ecletica-598	14	10	for	for	ADP
ecletica-598	14	11	several	several	ADJ
ecletica-598	14	12	arylamines	arylamine	NOUN
ecletica-598	14	13	,	,	PUNCT
ecletica-598	14	14	utilizing	utilize	VERB
ecletica-598	14	15	the	the	DET
ecletica-598	14	16	am1	am1	PROPN
ecletica-598	14	17	semi	semi	ADJ
ecletica-598	14	18	-	-	ADJ
ecletica-598	14	19	empirical	empirical	ADJ
ecletica-598	14	20	quantum	quantum	ADJ
ecletica-598	14	21	chemistry	chemistry	NOUN
ecletica-598	14	22	method	method	NOUN
ecletica-598	14	23	.	.	PUNCT
ecletica-598	15	1	these	these	DET
ecletica-598	15	2	results	result	NOUN
ecletica-598	15	3	are	be	AUX
ecletica-598	15	4	compared	compare	VERB
ecletica-598	15	5	with	with	ADP
ecletica-598	15	6	the	the	DET
ecletica-598	15	7	trend	trend	NOUN
ecletica-598	15	8	of	of	ADP
ecletica-598	15	9	experimental	experimental	ADJ
ecletica-598	15	10	pka	pka	PROPN
ecletica-598	15	11	values	value	NOUN
ecletica-598	15	12	and	and	CCONJ
ecletica-598	15	13	of	of	ADP
ecletica-598	15	14	calculated	calculate	VERB
ecletica-598	15	15	protonation	protonation	NOUN
ecletica-598	15	16	energies	energy	NOUN
ecletica-598	15	17	.	.	PUNCT
ecletica-598	16	1	we	we	PRON
ecletica-598	16	2	have	have	AUX
ecletica-598	16	3	chosen	choose	VERB
ecletica-598	16	4	an	an	DET
ecletica-598	16	5	ensemble	ensemble	NOUN
ecletica-598	16	6	of	of	ADP
ecletica-598	16	7	arylamines	arylamine	NOUN
ecletica-598	16	8	chemically	chemically	ADV
ecletica-598	16	9	very	very	ADV
ecletica-598	16	10	similar	similar	ADJ
ecletica-598	16	11	in	in	ADP
ecletica-598	16	12	order	order	NOUN
ecletica-598	16	13	to	to	PART
ecletica-598	16	14	test	test	VERB
ecletica-598	16	15	the	the	DET
ecletica-598	16	16	sensitivity	sensitivity	NOUN
ecletica-598	16	17	of	of	ADP
ecletica-598	16	18	the	the	DET
ecletica-598	16	19	method	method	NOUN
ecletica-598	16	20	.	.	PUNCT
ecletica-598	17	1	all	all	PRON
ecletica-598	17	2	of	of	ADP
ecletica-598	17	3	them	they	PRON
ecletica-598	17	4	,	,	PUNCT
ecletica-598	17	5	except	except	SCONJ
ecletica-598	17	6	aniline	aniline	NOUN
ecletica-598	17	7	,	,	PUNCT
ecletica-598	17	8	have	have	AUX
ecletica-598	17	9	fused	fuse	VERB
ecletica-598	17	10	benzene	benzene	NOUN
ecletica-598	17	11	rings	ring	NOUN
ecletica-598	17	12	.	.	PUNCT
ecletica-598	18	1	different	different	ADJ
ecletica-598	18	2	quantum	quantum	ADJ
ecletica-598	18	3	model	model	NOUN
ecletica-598	18	4	chemistry	chemistry	NOUN
ecletica-598	18	5	methods	method	NOUN
ecletica-598	18	6	have	have	AUX
ecletica-598	18	7	also	also	ADV
ecletica-598	18	8	been	be	AUX
ecletica-598	18	9	tested	test	VERB
ecletica-598	18	10	for	for	ADP
ecletica-598	18	11	the	the	DET
ecletica-598	18	12	same	same	ADJ
ecletica-598	18	13	purpose	purpose	NOUN
ecletica-598	18	14	.	.	PUNCT
ecletica-598	19	1	the	the	DET
ecletica-598	19	2	method	method	NOUN
ecletica-598	19	3	which	which	PRON
ecletica-598	19	4	resulted	result	VERB
ecletica-598	19	5	in	in	ADP
ecletica-598	19	6	the	the	DET
ecletica-598	19	7	best	good	ADJ
ecletica-598	19	8	correlation	correlation	NOUN
ecletica-598	19	9	between	between	ADP
ecletica-598	19	10	nitrogen	nitrogen	NOUN
ecletica-598	19	11	charge	charge	NOUN
ecletica-598	19	12	and	and	CCONJ
ecletica-598	19	13	pka	pka	PROPN
ecletica-598	19	14	,	,	PUNCT
ecletica-598	19	15	was	be	AUX
ecletica-598	19	16	utilized	utilize	VERB
ecletica-598	19	17	for	for	ADP
ecletica-598	19	18	further	further	ADJ
ecletica-598	19	19	investigation	investigation	NOUN
ecletica-598	19	20	on	on	ADP
ecletica-598	19	21	this	this	DET
ecletica-598	19	22	matter	matter	NOUN
ecletica-598	19	23	.	.	PUNCT
ecletica-598	20	1	methods	method	NOUN
ecletica-598	20	2	the	the	DET
ecletica-598	20	3	amine	amine	ADJ
ecletica-598	20	4	structures	structure	NOUN
ecletica-598	20	5	were	be	AUX
ecletica-598	20	6	initially	initially	ADV
ecletica-598	20	7	optimized	optimize	VERB
ecletica-598	20	8	by	by	ADP
ecletica-598	20	9	molecular	molecular	ADJ
ecletica-598	20	10	mechanics	mechanic	NOUN
ecletica-598	20	11	calculation	calculation	NOUN
ecletica-598	20	12	with	with	ADP
ecletica-598	20	13	a	a	DET
ecletica-598	20	14	modified	modify	VERB
ecletica-598	20	15	mm2	mm2	NOUN
ecletica-598	20	16	force	force	PROPN
ecletica-598	20	17	field.1,2,4	field.1,2,4	PROPN
ecletica-598	20	18	a	a	DET
ecletica-598	20	19	trial	trial	NOUN
ecletica-598	20	20	of	of	ADP
ecletica-598	20	21	the	the	DET
ecletica-598	20	22	electronic	electronic	ADJ
ecletica-598	20	23	calculation	calculation	NOUN
ecletica-598	20	24	method	method	NOUN
ecletica-598	20	25	more	more	ADV
ecletica-598	20	26	suitable	suitable	ADJ
ecletica-598	20	27	to	to	ADP
ecletica-598	20	28	our	our	PRON
ecletica-598	20	29	purpose	purpose	NOUN
ecletica-598	20	30	was	be	AUX
ecletica-598	20	31	carried	carry	VERB
ecletica-598	20	32	out	out	ADP
ecletica-598	20	33	by	by	ADP
ecletica-598	20	34	single	single	ADJ
ecletica-598	20	35	point	point	NOUN
ecletica-598	20	36	calculation	calculation	NOUN
ecletica-598	20	37	for	for	ADP
ecletica-598	20	38	the	the	DET
ecletica-598	20	39	resulting	result	VERB
ecletica-598	20	40	structures	structure	NOUN
ecletica-598	20	41	using	use	VERB
ecletica-598	20	42	the	the	DET
ecletica-598	20	43	following	follow	VERB
ecletica-598	20	44	quantum	quantum	ADJ
ecletica-598	20	45	chemistry	chemistry	NOUN
ecletica-598	20	46	methods	method	NOUN
ecletica-598	20	47	:	:	PUNCT
ecletica-598	20	48	a	a	X
ecletica-598	20	49	)	)	PUNCT
ecletica-598	20	50	semi	semi	ADJ
ecletica-598	20	51	-	-	ADJ
ecletica-598	20	52	empirical	empirical	ADJ
ecletica-598	20	53	:	:	PUNCT
ecletica-598	20	54	extended	extended	ADJ
ecletica-598	20	55	hückel	hückel	NOUN
ecletica-598	20	56	,	,	PUNCT
ecletica-598	20	57	eh,10	eh,10	PROPN
ecletica-598	20	58	and	and	CCONJ
ecletica-598	20	59	the	the	DET
ecletica-598	20	60	scf	scf	PROPN
ecletica-598	20	61	techniques	technique	VERB
ecletica-598	20	62	cndo/2,12,13	cndo/2,12,13	NOUN
ecletica-598	20	63	indo,13	indo,13	VERB
ecletica-598	20	64	mindo/3,3	mindo/3,3	NOUN
ecletica-598	20	65	mndo6	mndo6	NOUN
ecletica-598	20	66	and	and	CCONJ
ecletica-598	20	67	am1,7	am1,7	NOUN
ecletica-598	20	68	;	;	PUNCT
ecletica-598	20	69	b	b	X
ecletica-598	20	70	)	)	PUNCT
ecletica-598	20	71	ab	ab	PROPN
ecletica-598	20	72	initio	initio	NOUN
ecletica-598	20	73	procedure	procedure	NOUN
ecletica-598	20	74	with	with	ADP
ecletica-598	20	75	a	a	DET
ecletica-598	20	76	minimal	minimal	ADJ
ecletica-598	20	77	sto-3	sto-3	NOUN
ecletica-598	20	78	g	g	NOUN
ecletica-598	20	79	basis	basis	NOUN
ecletica-598	20	80	set.5,9,14	set.5,9,14	SCONJ
ecletica-598	20	81	after	after	ADP
ecletica-598	20	82	this	this	DET
ecletica-598	20	83	initial	initial	ADJ
ecletica-598	20	84	search	search	NOUN
ecletica-598	20	85	,	,	PUNCT
ecletica-598	20	86	the	the	DET
ecletica-598	20	87	structures	structure	NOUN
ecletica-598	20	88	were	be	AUX
ecletica-598	20	89	reoptimized	reoptimize	VERB
ecletica-598	20	90	by	by	ADP
ecletica-598	20	91	the	the	DET
ecletica-598	20	92	am1	am1	PROPN
ecletica-598	20	93	quantum	quantum	PROPN
ecletica-598	20	94	chemistry	chemistry	NOUN
ecletica-598	20	95	method	method	NOUN
ecletica-598	20	96	and	and	CCONJ
ecletica-598	20	97	the	the	DET
ecletica-598	20	98	mülliken	mülliken	ADJ
ecletica-598	20	99	charges	charge	NOUN
ecletica-598	20	100	of	of	ADP
ecletica-598	20	101	the	the	DET
ecletica-598	20	102	amine	amine	ADJ
ecletica-598	20	103	nitrogens	nitrogen	NOUN
ecletica-598	20	104	and	and	CCONJ
ecletica-598	20	105	the	the	DET
ecletica-598	20	106	protonation	protonation	NOUN
ecletica-598	20	107	energies	energy	NOUN
ecletica-598	20	108	were	be	AUX
ecletica-598	20	109	calculated	calculate	VERB
ecletica-598	20	110	by	by	ADP
ecletica-598	20	111	the	the	DET
ecletica-598	20	112	same	same	ADJ
ecletica-598	20	113	method	method	NOUN
ecletica-598	20	114	.	.	PUNCT
ecletica-598	21	1	these	these	DET
ecletica-598	21	2	charges	charge	NOUN
ecletica-598	21	3	and	and	CCONJ
ecletica-598	21	4	energies	energy	NOUN
ecletica-598	21	5	were	be	AUX
ecletica-598	21	6	correlated	correlate	VERB
ecletica-598	21	7	one	one	NUM
ecletica-598	21	8	with	with	ADP
ecletica-598	21	9	other	other	ADJ
ecletica-598	21	10	and	and	CCONJ
ecletica-598	21	11	both	both	PRON
ecletica-598	21	12	with	with	ADP
ecletica-598	21	13	the	the	DET
ecletica-598	21	14	experimental	experimental	ADJ
ecletica-598	21	15	pka	pka	PROPN
ecletica-598	21	16	values	value	NOUN
ecletica-598	21	17	.	.	PUNCT
ecletica-598	22	1	the	the	DET
ecletica-598	22	2	protonation	protonation	NOUN
ecletica-598	22	3	energy	energy	NOUN
ecletica-598	22	4	was	be	AUX
ecletica-598	22	5	expressed	express	VERB
ecletica-598	22	6	as	as	ADP
ecletica-598	22	7	:	:	PUNCT
ecletica-598	22	8	de	de	PROPN
ecletica-598	22	9	=	=	PROPN
ecletica-598	22	10	eah	eah	PROPN
ecletica-598	23	1	+	+	CCONJ
ecletica-598	23	2	–	–	PUNCT
ecletica-598	23	3	(	(	PUNCT
ecletica-598	23	4	ea	ea	X
ecletica-598	23	5	+	+	CCONJ
ecletica-598	23	6	eh	eh	INTJ
ecletica-598	23	7	+	+	NOUN
ecletica-598	23	8	)	)	PUNCT
ecletica-598	23	9	where	where	SCONJ
ecletica-598	23	10	ah+	ah+	ADJ
ecletica-598	23	11	protonated	protonate	VERB
ecletica-598	23	12	amine	amine	NOUN
ecletica-598	23	13	a	a	DET
ecletica-598	23	14	amine	amine	NOUN
ecletica-598	23	15	in	in	ADP
ecletica-598	23	16	the	the	DET
ecletica-598	23	17	base	base	NOUN
ecletica-598	23	18	form	form	NOUN
ecletica-598	23	19	h+	h+	PUNCT
ecletica-598	23	20	proton	proton	NOUN
ecletica-598	23	21	since	since	SCONJ
ecletica-598	23	22	eh	eh	INTJ
ecletica-598	23	23	+	+	NUM
ecletica-598	23	24	=	=	SYM
ecletica-598	23	25	0	0	NUM
ecletica-598	23	26	,	,	PUNCT
ecletica-598	24	1	de	de	PROPN
ecletica-598	24	2	=	=	PROPN
ecletica-598	24	3	eah	eah	PROPN
ecletica-598	25	1	+	+	CCONJ
ecletica-598	25	2	–	–	PUNCT
ecletica-598	25	3	ea	ea	X
ecletica-598	25	4	=	=	SYM
ecletica-598	25	5	f	f	PROPN
ecletica-598	25	6	(	(	PUNCT
ecletica-598	25	7	pka	pka	PROPN
ecletica-598	25	8	)	)	PUNCT
ecletica-598	25	9	(	(	PUNCT
ecletica-598	25	10	figure	figure	NOUN
ecletica-598	25	11	2	2	NUM
ecletica-598	25	12	)	)	PUNCT
ecletica-598	25	13	the	the	DET
ecletica-598	25	14	amines	amine	NOUN
ecletica-598	25	15	pka	pka	PROPN
ecletica-598	25	16	were	be	AUX
ecletica-598	25	17	obtained	obtain	VERB
ecletica-598	25	18	from	from	ADP
ecletica-598	25	19	the	the	DET
ecletica-598	25	20	literature.8	literature.8	PROPN
ecletica-598	25	21	results	result	NOUN
ecletica-598	25	22	and	and	CCONJ
ecletica-598	25	23	discussion	discussion	NOUN
ecletica-598	25	24	table	table	NOUN
ecletica-598	25	25	1	1	NUM
ecletica-598	25	26	shows	show	VERB
ecletica-598	25	27	the	the	DET
ecletica-598	25	28	net	net	ADJ
ecletica-598	25	29	charges	charge	NOUN
ecletica-598	25	30	on	on	ADP
ecletica-598	25	31	amine	amine	ADJ
ecletica-598	25	32	nitrogens	nitrogen	NOUN
ecletica-598	25	33	,	,	PUNCT
ecletica-598	25	34	as	as	SCONJ
ecletica-598	25	35	obtained	obtain	VERB
ecletica-598	25	36	by	by	ADP
ecletica-598	25	37	various	various	ADJ
ecletica-598	25	38	calculation	calculation	NOUN
ecletica-598	25	39	methods	method	NOUN
ecletica-598	25	40	,	,	PUNCT
ecletica-598	25	41	and	and	CCONJ
ecletica-598	25	42	the	the	DET
ecletica-598	25	43	amines	amine	NOUN
ecletica-598	25	44	pka	pka	PROPN
ecletica-598	25	45	.	.	PUNCT
ecletica-598	26	1	first	first	ADV
ecletica-598	26	2	,	,	PUNCT
ecletica-598	26	3	we	we	PRON
ecletica-598	26	4	observe	observe	VERB
ecletica-598	26	5	that	that	SCONJ
ecletica-598	26	6	the	the	DET
ecletica-598	26	7	charges	charge	NOUN
ecletica-598	26	8	vary	vary	VERB
ecletica-598	26	9	according	accord	VERB
ecletica-598	26	10	to	to	ADP
ecletica-598	26	11	the	the	DET
ecletica-598	26	12	method	method	NOUN
ecletica-598	26	13	,	,	PUNCT
ecletica-598	26	14	confirming	confirm	VERB
ecletica-598	26	15	the	the	DET
ecletica-598	26	16	lack	lack	NOUN
ecletica-598	26	17	of	of	ADP
ecletica-598	26	18	significance	significance	NOUN
ecletica-598	26	19	of	of	ADP
ecletica-598	26	20	their	their	PRON
ecletica-598	26	21	absolute	absolute	ADJ
ecletica-598	26	22	values	value	NOUN
ecletica-598	26	23	.	.	PUNCT
ecletica-598	27	1	on	on	ADP
ecletica-598	27	2	the	the	DET
ecletica-598	27	3	other	other	ADJ
ecletica-598	27	4	hand	hand	NOUN
ecletica-598	27	5	,	,	PUNCT
ecletica-598	27	6	the	the	DET
ecletica-598	27	7	results	result	NOUN
ecletica-598	27	8	obtained	obtain	VERB
ecletica-598	27	9	by	by	ADP
ecletica-598	27	10	a	a	DET
ecletica-598	27	11	given	give	VERB
ecletica-598	27	12	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#tab1	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#tab1	ADJ
ecletica-598	27	13	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#fig2	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#fig2	ADJ
ecletica-598	27	14	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#fig2	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#fig2	ADJ
ecletica-598	27	15	method	method	NOUN
ecletica-598	27	16	may	may	AUX
ecletica-598	27	17	be	be	AUX
ecletica-598	27	18	compared	compare	VERB
ecletica-598	27	19	among	among	ADP
ecletica-598	27	20	themselves	themselves	PRON
ecletica-598	27	21	and	and	CCONJ
ecletica-598	27	22	vary	vary	VERB
ecletica-598	27	23	slightly	slightly	ADV
ecletica-598	27	24	from	from	ADP
ecletica-598	27	25	one	one	NUM
ecletica-598	27	26	compound	compound	NOUN
ecletica-598	27	27	to	to	ADP
ecletica-598	27	28	another	another	PRON
ecletica-598	27	29	.	.	PUNCT
ecletica-598	28	1	the	the	DET
ecletica-598	28	2	sensibility	sensibility	NOUN
ecletica-598	28	3	to	to	PART
ecletica-598	28	4	differentiate	differentiate	VERB
ecletica-598	28	5	the	the	DET
ecletica-598	28	6	nitrogen	nitrogen	NOUN
ecletica-598	28	7	charge	charge	NOUN
ecletica-598	28	8	among	among	ADP
ecletica-598	28	9	compounds	compound	NOUN
ecletica-598	28	10	of	of	ADP
ecletica-598	28	11	different	different	ADJ
ecletica-598	28	12	amine	amine	ADJ
ecletica-598	28	13	pka	pka	PROPN
ecletica-598	28	14	varies	vary	VERB
ecletica-598	28	15	according	accord	VERB
ecletica-598	28	16	to	to	ADP
ecletica-598	28	17	the	the	DET
ecletica-598	28	18	method	method	NOUN
ecletica-598	28	19	,	,	PUNCT
ecletica-598	28	20	and	and	CCONJ
ecletica-598	28	21	this	this	PRON
ecletica-598	28	22	was	be	AUX
ecletica-598	28	23	one	one	NUM
ecletica-598	28	24	important	important	ADJ
ecletica-598	28	25	criterion	criterion	NOUN
ecletica-598	28	26	to	to	ADP
ecletica-598	28	27	the	the	DET
ecletica-598	28	28	method	method	NOUN
ecletica-598	28	29	choice	choice	NOUN
ecletica-598	28	30	.	.	PUNCT
ecletica-598	29	1	the	the	DET
ecletica-598	29	2	difference	difference	NOUN
ecletica-598	29	3	expressed	express	VERB
ecletica-598	29	4	in	in	ADP
ecletica-598	29	5	percentages	percentage	NOUN
ecletica-598	29	6	between	between	ADP
ecletica-598	29	7	the	the	DET
ecletica-598	29	8	extreme	extreme	ADJ
ecletica-598	29	9	n	n	NOUN
ecletica-598	29	10	charge	charge	NOUN
ecletica-598	29	11	values	value	NOUN
ecletica-598	29	12	calculated	calculate	VERB
ecletica-598	29	13	by	by	ADP
ecletica-598	29	14	each	each	DET
ecletica-598	29	15	method	method	NOUN
ecletica-598	29	16	are	be	AUX
ecletica-598	29	17	as	as	SCONJ
ecletica-598	29	18	follows	follow	VERB
ecletica-598	29	19	:	:	PUNCT
ecletica-598	29	20	eh	eh	INTJ
ecletica-598	29	21	3.8	3.8	NUM
ecletica-598	29	22	%	%	NOUN
ecletica-598	29	23	,	,	PUNCT
ecletica-598	29	24	cndo/2	cndo/2	PROPN
ecletica-598	29	25	1.6	1.6	NUM
ecletica-598	29	26	%	%	NOUN
ecletica-598	29	27	,	,	PUNCT
ecletica-598	29	28	indo	indo	NOUN
ecletica-598	29	29	3.1	3.1	NUM
ecletica-598	29	30	%	%	NOUN
ecletica-598	29	31	,	,	PUNCT
ecletica-598	29	32	mindo/3	mindo/3	NOUN
ecletica-598	29	33	10.0	10.0	NUM
ecletica-598	29	34	%	%	NOUN
ecletica-598	29	35	,	,	PUNCT
ecletica-598	29	36	mndo	mndo	NOUN
ecletica-598	29	37	5.0	5.0	NUM
ecletica-598	29	38	%	%	NOUN
ecletica-598	29	39	,	,	PUNCT
ecletica-598	29	40	am1	am1	PROPN
ecletica-598	29	41	4.8	4.8	NUM
ecletica-598	29	42	%	%	NOUN
ecletica-598	29	43	and	and	CCONJ
ecletica-598	29	44	ab	ab	PROPN
ecletica-598	29	45	initio	initio	NOUN
ecletica-598	29	46	(	(	PUNCT
ecletica-598	29	47	minimal	minimal	ADJ
ecletica-598	29	48	basis	basis	NOUN
ecletica-598	29	49	set	set	NOUN
ecletica-598	29	50	)	)	PUNCT
ecletica-598	29	51	1.4	1.4	NUM
ecletica-598	29	52	%	%	NOUN
ecletica-598	29	53	.	.	PUNCT
ecletica-598	30	1	the	the	DET
ecletica-598	30	2	ab	ab	PROPN
ecletica-598	30	3	initio	initio	NOUN
ecletica-598	30	4	and	and	CCONJ
ecletica-598	30	5	cndo/2	cndo/2	PRON
ecletica-598	30	6	methods	method	NOUN
ecletica-598	30	7	show	show	VERB
ecletica-598	30	8	little	little	ADJ
ecletica-598	30	9	sensibility	sensibility	NOUN
ecletica-598	30	10	to	to	PART
ecletica-598	30	11	detect	detect	VERB
ecletica-598	30	12	amine	amine	ADJ
ecletica-598	30	13	nitrogen	nitrogen	NOUN
ecletica-598	30	14	charge	charge	NOUN
ecletica-598	30	15	variation	variation	NOUN
ecletica-598	30	16	in	in	ADP
ecletica-598	30	17	function	function	NOUN
ecletica-598	30	18	of	of	ADP
ecletica-598	30	19	aryl	aryl	NOUN
ecletica-598	30	20	group	group	NOUN
ecletica-598	30	21	.	.	PUNCT
ecletica-598	31	1	by	by	ADP
ecletica-598	31	2	this	this	DET
ecletica-598	31	3	point	point	NOUN
ecletica-598	31	4	of	of	ADP
ecletica-598	31	5	view	view	NOUN
ecletica-598	31	6	,	,	PUNCT
ecletica-598	31	7	the	the	DET
ecletica-598	31	8	ab	ab	PROPN
ecletica-598	31	9	initio	initio	NOUN
ecletica-598	31	10	calculation	calculation	NOUN
ecletica-598	31	11	with	with	ADP
ecletica-598	31	12	the	the	DET
ecletica-598	31	13	minimal	minimal	ADJ
ecletica-598	31	14	basis	basis	NOUN
ecletica-598	31	15	set	set	VERB
ecletica-598	31	16	sto-3	sto-3	NOUN
ecletica-598	31	17	g	g	NOUN
ecletica-598	31	18	gave	give	VERB
ecletica-598	31	19	the	the	DET
ecletica-598	31	20	poorest	poor	ADJ
ecletica-598	31	21	result	result	NOUN
ecletica-598	31	22	,	,	PUNCT
ecletica-598	31	23	showing	show	VERB
ecletica-598	31	24	very	very	ADV
ecletica-598	31	25	little	little	ADJ
ecletica-598	31	26	charge	charge	NOUN
ecletica-598	31	27	variation	variation	NOUN
ecletica-598	31	28	and	and	CCONJ
ecletica-598	31	29	several	several	ADJ
ecletica-598	31	30	identical	identical	ADJ
ecletica-598	31	31	n	n	NUM
ecletica-598	31	32	charge	charge	NOUN
ecletica-598	31	33	values	value	NOUN
ecletica-598	31	34	for	for	ADP
ecletica-598	31	35	different	different	ADJ
ecletica-598	31	36	arylamines	arylamine	NOUN
ecletica-598	31	37	.	.	PUNCT
ecletica-598	32	1	even	even	ADV
ecletica-598	32	2	the	the	DET
ecletica-598	32	3	semiempirical	semiempirical	ADJ
ecletica-598	32	4	single	single	ADJ
ecletica-598	32	5	-	-	PUNCT
ecletica-598	32	6	electron	electron	NOUN
ecletica-598	32	7	potential	potential	ADJ
ecletica-598	32	8	extended	extend	VERB
ecletica-598	32	9	hückel	hückel	NOUN
ecletica-598	32	10	method	method	NOUN
ecletica-598	32	11	shows	show	VERB
ecletica-598	32	12	a	a	DET
ecletica-598	32	13	better	well	ADJ
ecletica-598	32	14	result	result	NOUN
ecletica-598	32	15	.	.	PUNCT
ecletica-598	33	1	this	this	DET
ecletica-598	33	2	points	point	VERB
ecletica-598	33	3	for	for	ADP
ecletica-598	33	4	the	the	DET
ecletica-598	33	5	necessity	necessity	NOUN
ecletica-598	33	6	of	of	ADP
ecletica-598	33	7	more	more	ADV
ecletica-598	33	8	sofisticated	sofisticated	ADJ
ecletica-598	33	9	basis	basis	NOUN
ecletica-598	33	10	sets	set	NOUN
ecletica-598	33	11	utilization	utilization	NOUN
ecletica-598	33	12	for	for	ADP
ecletica-598	33	13	having	have	VERB
ecletica-598	33	14	more	more	ADV
ecletica-598	33	15	reliable	reliable	ADJ
ecletica-598	33	16	ab	ab	PROPN
ecletica-598	33	17	initio	initio	PROPN
ecletica-598	33	18	calculations	calculation	NOUN
ecletica-598	33	19	results	result	VERB
ecletica-598	33	20	.	.	PUNCT
ecletica-598	34	1	more	more	ADJ
ecletica-598	34	2	sensible	sensible	ADJ
ecletica-598	34	3	methods	method	NOUN
ecletica-598	34	4	are	be	AUX
ecletica-598	34	5	mindo/3	mindo/3	NOUN
ecletica-598	34	6	,	,	PUNCT
ecletica-598	34	7	am1	am1	PROPN
ecletica-598	34	8	and	and	CCONJ
ecletica-598	34	9	mndo	mndo	NOUN
ecletica-598	34	10	.	.	PUNCT
ecletica-598	35	1	on	on	ADP
ecletica-598	35	2	the	the	DET
ecletica-598	35	3	other	other	ADJ
ecletica-598	35	4	hand	hand	NOUN
ecletica-598	35	5	,	,	PUNCT
ecletica-598	35	6	the	the	DET
ecletica-598	35	7	am1	am1	PROPN
ecletica-598	35	8	method	method	NOUN
ecletica-598	35	9	gave	give	VERB
ecletica-598	35	10	a	a	DET
ecletica-598	35	11	better	well	ADJ
ecletica-598	35	12	correlation	correlation	NOUN
ecletica-598	35	13	coefficient	coefficient	NOUN
ecletica-598	35	14	(	(	PUNCT
ecletica-598	35	15	r	r	NOUN
ecletica-598	35	16	)	)	PUNCT
ecletica-598	35	17	for	for	ADP
ecletica-598	35	18	the	the	DET
ecletica-598	35	19	individual	individual	ADJ
ecletica-598	35	20	data	datum	NOUN
ecletica-598	35	21	points	point	NOUN
ecletica-598	35	22	in	in	ADP
ecletica-598	35	23	relation	relation	NOUN
ecletica-598	35	24	to	to	ADP
ecletica-598	35	25	the	the	DET
ecletica-598	35	26	line	line	NOUN
ecletica-598	35	27	fitted	fit	VERB
ecletica-598	35	28	to	to	ADP
ecletica-598	35	29	this	this	DET
ecletica-598	35	30	plot	plot	NOUN
ecletica-598	35	31	,	,	PUNCT
ecletica-598	35	32	under	under	ADP
ecletica-598	35	33	linear	linear	ADJ
ecletica-598	35	34	regression	regression	NOUN
ecletica-598	35	35	calculation	calculation	NOUN
ecletica-598	35	36	of	of	ADP
ecletica-598	35	37	pka=	pka=	PROPN
ecletica-598	35	38	f	f	PROPN
ecletica-598	35	39	(	(	PUNCT
ecletica-598	35	40	n	n	CCONJ
ecletica-598	35	41	charge	charge	NOUN
ecletica-598	35	42	)	)	PUNCT
ecletica-598	35	43	(	(	PUNCT
ecletica-598	35	44	table	table	NOUN
ecletica-598	35	45	2	2	NUM
ecletica-598	35	46	)	)	PUNCT
ecletica-598	35	47	.	.	PUNCT
ecletica-598	36	1	this	this	DET
ecletica-598	36	2	result	result	NOUN
ecletica-598	36	3	,	,	PUNCT
ecletica-598	36	4	summed	sum	VERB
ecletica-598	36	5	to	to	ADP
ecletica-598	36	6	the	the	DET
ecletica-598	36	7	fact	fact	NOUN
ecletica-598	36	8	that	that	SCONJ
ecletica-598	36	9	the	the	DET
ecletica-598	36	10	am1	am1	PROPN
ecletica-598	36	11	method	method	NOUN
ecletica-598	36	12	is	be	AUX
ecletica-598	36	13	the	the	DET
ecletica-598	36	14	more	more	ADV
ecletica-598	36	15	precise	precise	ADJ
ecletica-598	36	16	semi	semi	ADJ
ecletica-598	36	17	-	-	ADJ
ecletica-598	36	18	empirical	empirical	ADJ
ecletica-598	36	19	quantum	quantum	ADJ
ecletica-598	36	20	chemical	chemical	NOUN
ecletica-598	36	21	method	method	NOUN
ecletica-598	36	22	available	available	ADJ
ecletica-598	36	23	,	,	PUNCT
ecletica-598	36	24	have	have	AUX
ecletica-598	36	25	suggested	suggest	VERB
ecletica-598	36	26	its	its	PRON
ecletica-598	36	27	choice	choice	NOUN
ecletica-598	36	28	for	for	ADP
ecletica-598	36	29	the	the	DET
ecletica-598	36	30	present	present	ADJ
ecletica-598	36	31	work	work	NOUN
ecletica-598	36	32	.	.	PUNCT
ecletica-598	37	1	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#tab2	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#tab2	PROPN
ecletica-598	37	2	figure	figure	NOUN
ecletica-598	37	3	1	1	NUM
ecletica-598	37	4	shows	show	VERB
ecletica-598	37	5	the	the	DET
ecletica-598	37	6	amines	amine	NOUN
ecletica-598	37	7	pka	pka	VERB
ecletica-598	37	8	in	in	ADP
ecletica-598	37	9	function	function	NOUN
ecletica-598	37	10	of	of	ADP
ecletica-598	37	11	their	their	PRON
ecletica-598	37	12	am1	am1	NOUN
ecletica-598	37	13	calculated	calculate	VERB
ecletica-598	37	14	n	n	PRON
ecletica-598	37	15	mülliken	mülliken	VERB
ecletica-598	37	16	charges	charge	NOUN
ecletica-598	37	17	.	.	PUNCT
ecletica-598	38	1	the	the	DET
ecletica-598	38	2	points	point	NOUN
ecletica-598	38	3	were	be	AUX
ecletica-598	38	4	fitted	fit	VERB
ecletica-598	38	5	to	to	ADP
ecletica-598	38	6	a	a	DET
ecletica-598	38	7	linear	linear	ADJ
ecletica-598	38	8	function	function	NOUN
ecletica-598	38	9	(	(	PUNCT
ecletica-598	38	10	top	top	NOUN
ecletica-598	38	11	)	)	PUNCT
ecletica-598	38	12	,	,	PUNCT
ecletica-598	38	13	with	with	ADP
ecletica-598	38	14	r	r	NOUN
ecletica-598	38	15	=	=	SYM
ecletica-598	38	16	0.9515	0.9515	NUM
ecletica-598	38	17	,	,	PUNCT
ecletica-598	38	18	and	and	CCONJ
ecletica-598	38	19	to	to	ADP
ecletica-598	38	20	a	a	DET
ecletica-598	38	21	second	second	ADJ
ecletica-598	38	22	order	order	NOUN
ecletica-598	38	23	polynomial	polynomial	ADJ
ecletica-598	38	24	function	function	NOUN
ecletica-598	38	25	(	(	PUNCT
ecletica-598	38	26	bottom	bottom	NOUN
ecletica-598	38	27	)	)	PUNCT
ecletica-598	38	28	,	,	PUNCT
ecletica-598	38	29	with	with	ADP
ecletica-598	38	30	r	r	NOUN
ecletica-598	38	31	=	=	SYM
ecletica-598	38	32	0.9770	0.9770	NUM
ecletica-598	38	33	,	,	PUNCT
ecletica-598	38	34	which	which	PRON
ecletica-598	38	35	is	be	AUX
ecletica-598	38	36	better	well	ADJ
ecletica-598	38	37	.	.	PUNCT
ecletica-598	39	1	the	the	DET
ecletica-598	39	2	pka	pka	PROPN
ecletica-598	39	3	increases	increase	VERB
ecletica-598	39	4	with	with	ADP
ecletica-598	39	5	n	n	ADP
ecletica-598	39	6	charge	charge	NOUN
ecletica-598	39	7	,	,	PUNCT
ecletica-598	39	8	as	as	SCONJ
ecletica-598	39	9	was	be	AUX
ecletica-598	39	10	expected	expect	VERB
ecletica-598	39	11	.	.	PUNCT
ecletica-598	40	1	so	so	ADV
ecletica-598	40	2	,	,	PUNCT
ecletica-598	40	3	the	the	DET
ecletica-598	40	4	mülliken	mülliken	VERB
ecletica-598	40	5	negative	negative	ADJ
ecletica-598	40	6	charge	charge	NOUN
ecletica-598	40	7	value	value	NOUN
ecletica-598	40	8	on	on	ADP
ecletica-598	40	9	every	every	DET
ecletica-598	40	10	atom	atom	NOUN
ecletica-598	40	11	of	of	ADP
ecletica-598	40	12	the	the	DET
ecletica-598	40	13	molecule	molecule	NOUN
ecletica-598	40	14	can	can	AUX
ecletica-598	40	15	be	be	AUX
ecletica-598	40	16	related	relate	VERB
ecletica-598	40	17	with	with	ADP
ecletica-598	40	18	electron	electron	NOUN
ecletica-598	40	19	density	density	NOUN
ecletica-598	40	20	distribution	distribution	NOUN
ecletica-598	40	21	,	,	PUNCT
ecletica-598	40	22	and	and	CCONJ
ecletica-598	40	23	a	a	DET
ecletica-598	40	24	high	high	ADJ
ecletica-598	40	25	electron	electron	NOUN
ecletica-598	40	26	density	density	NOUN
ecletica-598	40	27	site	site	NOUN
ecletica-598	40	28	or	or	CCONJ
ecletica-598	40	29	an	an	DET
ecletica-598	40	30	intense	intense	ADJ
ecletica-598	40	31	local	local	ADJ
ecletica-598	40	32	negative	negative	ADJ
ecletica-598	40	33	charge	charge	NOUN
ecletica-598	40	34	is	be	AUX
ecletica-598	40	35	a	a	DET
ecletica-598	40	36	protonic	protonic	ADJ
ecletica-598	40	37	affinity	affinity	NOUN
ecletica-598	40	38	place	place	NOUN
ecletica-598	40	39	.	.	PUNCT
ecletica-598	41	1	in	in	ADP
ecletica-598	41	2	other	other	ADJ
ecletica-598	41	3	words	word	NOUN
ecletica-598	41	4	,	,	PUNCT
ecletica-598	41	5	it	it	PRON
ecletica-598	41	6	is	be	AUX
ecletica-598	41	7	a	a	DET
ecletica-598	41	8	high	high	ADJ
ecletica-598	41	9	basicity	basicity	NOUN
ecletica-598	41	10	center	center	NOUN
ecletica-598	41	11	,	,	PUNCT
ecletica-598	41	12	manifested	manifest	VERB
ecletica-598	41	13	by	by	ADP
ecletica-598	41	14	a	a	DET
ecletica-598	41	15	high	high	ADJ
ecletica-598	41	16	pka	pka	NOUN
ecletica-598	41	17	value	value	NOUN
ecletica-598	41	18	.	.	PUNCT
ecletica-598	42	1	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#fig1	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#fig1	PROPN
ecletica-598	43	1	the	the	DET
ecletica-598	43	2	calculated	calculate	VERB
ecletica-598	43	3	in	in	ADP
ecletica-598	43	4	vacuum	vacuum	NOUN
ecletica-598	43	5	energies	energy	NOUN
ecletica-598	43	6	of	of	ADP
ecletica-598	43	7	protonation	protonation	NOUN
ecletica-598	43	8	absolute	absolute	ADJ
ecletica-598	43	9	values	value	NOUN
ecletica-598	43	10	grow	grow	VERB
ecletica-598	43	11	with	with	ADP
ecletica-598	43	12	the	the	DET
ecletica-598	43	13	amine	amine	ADJ
ecletica-598	43	14	pka	pka	NOUN
ecletica-598	43	15	or	or	CCONJ
ecletica-598	43	16	,	,	PUNCT
ecletica-598	43	17	which	which	PRON
ecletica-598	43	18	has	have	VERB
ecletica-598	43	19	the	the	DET
ecletica-598	43	20	same	same	ADJ
ecletica-598	43	21	meaning	meaning	NOUN
ecletica-598	43	22	,	,	PUNCT
ecletica-598	43	23	with	with	ADP
ecletica-598	43	24	the	the	DET
ecletica-598	43	25	amine	amine	ADJ
ecletica-598	43	26	basicities	basicitie	NOUN
ecletica-598	43	27	.	.	PUNCT
ecletica-598	44	1	figure	figure	NOUN
ecletica-598	44	2	2	2	NUM
ecletica-598	44	3	shows	show	VERB
ecletica-598	44	4	the	the	DET
ecletica-598	44	5	linearity	linearity	NOUN
ecletica-598	44	6	between	between	ADP
ecletica-598	44	7	both	both	PRON
ecletica-598	44	8	,	,	PUNCT
ecletica-598	44	9	and	and	CCONJ
ecletica-598	44	10	figure	figure	VERB
ecletica-598	44	11	3	3	NUM
ecletica-598	44	12	the	the	DET
ecletica-598	44	13	analogous	analogous	ADJ
ecletica-598	44	14	(	(	PUNCT
ecletica-598	44	15	like	like	ADP
ecletica-598	44	16	the	the	DET
ecletica-598	44	17	pka	pka	NOUN
ecletica-598	44	18	)	)	PUNCT
ecletica-598	44	19	behavior	behavior	NOUN
ecletica-598	44	20	of	of	ADP
ecletica-598	44	21	calculated	calculate	VERB
ecletica-598	44	22	protonation	protonation	NOUN
ecletica-598	44	23	energies	energy	NOUN
ecletica-598	44	24	against	against	ADP
ecletica-598	44	25	the	the	DET
ecletica-598	44	26	amines	amine	NOUN
ecletica-598	44	27	nitrogen	nitrogen	NOUN
ecletica-598	44	28	charges	charge	NOUN
ecletica-598	44	29	.	.	PUNCT
ecletica-598	45	1	this	this	DET
ecletica-598	45	2	coherent	coherent	ADJ
ecletica-598	45	3	result	result	NOUN
ecletica-598	45	4	confirms	confirm	VERB
ecletica-598	45	5	the	the	DET
ecletica-598	45	6	utility	utility	NOUN
ecletica-598	45	7	of	of	ADP
ecletica-598	45	8	the	the	DET
ecletica-598	45	9	am1	am1	PROPN
ecletica-598	45	10	method	method	NOUN
ecletica-598	45	11	for	for	ADP
ecletica-598	45	12	the	the	DET
ecletica-598	45	13	comparison	comparison	NOUN
ecletica-598	45	14	among	among	ADP
ecletica-598	45	15	electronic	electronic	ADJ
ecletica-598	45	16	amine	amine	ADJ
ecletica-598	45	17	properties	property	NOUN
ecletica-598	45	18	calculated	calculate	VERB
ecletica-598	45	19	in	in	ADP
ecletica-598	45	20	vacuum	vacuum	NOUN
ecletica-598	45	21	and	and	CCONJ
ecletica-598	45	22	their	their	PRON
ecletica-598	45	23	experimental	experimental	ADJ
ecletica-598	45	24	pka	pka	PROPN
ecletica-598	45	25	values	value	NOUN
ecletica-598	45	26	in	in	ADP
ecletica-598	45	27	solution	solution	NOUN
ecletica-598	45	28	.	.	PUNCT
ecletica-598	46	1	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#fig3	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#fig3	PROPN
ecletica-598	46	2	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#fig2	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#fig2	PROPN
ecletica-598	46	3	a	a	DET
ecletica-598	46	4	doubt	doubt	NOUN
ecletica-598	46	5	may	may	AUX
ecletica-598	46	6	arise	arise	VERB
ecletica-598	46	7	as	as	ADP
ecletica-598	46	8	to	to	ADP
ecletica-598	46	9	the	the	DET
ecletica-598	46	10	correctness	correctness	NOUN
ecletica-598	46	11	of	of	ADP
ecletica-598	46	12	the	the	DET
ecletica-598	46	13	comparison	comparison	NOUN
ecletica-598	46	14	between	between	ADP
ecletica-598	46	15	the	the	DET
ecletica-598	46	16	pka	pka	PROPN
ecletica-598	46	17	value	value	NOUN
ecletica-598	46	18	,	,	PUNCT
ecletica-598	46	19	measured	measure	VERB
ecletica-598	46	20	in	in	ADP
ecletica-598	46	21	solution	solution	NOUN
ecletica-598	46	22	,	,	PUNCT
ecletica-598	46	23	and	and	CCONJ
ecletica-598	46	24	a	a	DET
ecletica-598	46	25	figure	figure	NOUN
ecletica-598	46	26	calculated	calculate	VERB
ecletica-598	46	27	for	for	ADP
ecletica-598	46	28	the	the	DET
ecletica-598	46	29	molecule	molecule	NOUN
ecletica-598	46	30	in	in	ADP
ecletica-598	46	31	vacuum	vacuum	NOUN
ecletica-598	46	32	.	.	PUNCT
ecletica-598	47	1	the	the	DET
ecletica-598	47	2	protonation	protonation	NOUN
ecletica-598	47	3	equilibrium	equilibrium	NOUN
ecletica-598	47	4	constant	constant	ADJ
ecletica-598	47	5	in	in	ADP
ecletica-598	47	6	vacuum	vacuum	NOUN
ecletica-598	47	7	and	and	CCONJ
ecletica-598	47	8	in	in	ADP
ecletica-598	47	9	solution	solution	NOUN
ecletica-598	47	10	may	may	AUX
ecletica-598	47	11	vary	vary	VERB
ecletica-598	47	12	depending	depend	VERB
ecletica-598	47	13	on	on	ADP
ecletica-598	47	14	the	the	DET
ecletica-598	47	15	difference	difference	NOUN
ecletica-598	47	16	between	between	ADP
ecletica-598	47	17	the	the	DET
ecletica-598	47	18	solvatation	solvatation	NOUN
ecletica-598	47	19	energy	energy	NOUN
ecletica-598	47	20	of	of	ADP
ecletica-598	47	21	the	the	DET
ecletica-598	47	22	protonated	protonated	ADJ
ecletica-598	47	23	and	and	CCONJ
ecletica-598	47	24	non	non	ADJ
ecletica-598	47	25	-	-	ADJ
ecletica-598	47	26	protonated	protonated	ADJ
ecletica-598	47	27	species	specie	NOUN
ecletica-598	47	28	.	.	PUNCT
ecletica-598	48	1	we	we	PRON
ecletica-598	48	2	have	have	AUX
ecletica-598	48	3	performed	perform	VERB
ecletica-598	48	4	an	an	DET
ecletica-598	48	5	am1	am1	PROPN
ecletica-598	48	6	calculation	calculation	NOUN
ecletica-598	48	7	of	of	ADP
ecletica-598	48	8	the	the	DET
ecletica-598	48	9	arylamines	arylamine	NOUN
ecletica-598	48	10	for	for	ADP
ecletica-598	48	11	a	a	DET
ecletica-598	48	12	simulated	simulate	VERB
ecletica-598	48	13	water	water	NOUN
ecletica-598	48	14	medium	medium	NOUN
ecletica-598	48	15	,	,	PUNCT
ecletica-598	48	16	in	in	ADP
ecletica-598	48	17	which	which	PRON
ecletica-598	48	18	each	each	DET
ecletica-598	48	19	amine	amine	NOUN
ecletica-598	48	20	would	would	AUX
ecletica-598	48	21	be	be	AUX
ecletica-598	48	22	surrounded	surround	VERB
ecletica-598	48	23	by	by	ADP
ecletica-598	48	24	43	43	NUM
ecletica-598	48	25	tip3p	tip3p	NOUN
ecletica-598	48	26	water	water	NOUN
ecletica-598	48	27	molecules	molecule	NOUN
ecletica-598	48	28	models.11	models.11	VERB
ecletica-598	48	29	hydration	hydration	NOUN
ecletica-598	48	30	energy	energy	NOUN
ecletica-598	48	31	was	be	AUX
ecletica-598	48	32	calculated	calculate	VERB
ecletica-598	48	33	as	as	ADP
ecletica-598	48	34	the	the	DET
ecletica-598	48	35	difference	difference	NOUN
ecletica-598	48	36	between	between	ADP
ecletica-598	48	37	the	the	DET
ecletica-598	48	38	total	total	ADJ
ecletica-598	48	39	energy	energy	NOUN
ecletica-598	48	40	of	of	ADP
ecletica-598	48	41	the	the	DET
ecletica-598	48	42	amine	amine	NOUN
ecletica-598	48	43	and	and	CCONJ
ecletica-598	48	44	water	water	NOUN
ecletica-598	48	45	together	together	ADV
ecletica-598	48	46	and	and	CCONJ
ecletica-598	48	47	separately	separately	ADV
ecletica-598	48	48	for	for	ADP
ecletica-598	48	49	each	each	DET
ecletica-598	48	50	other	other	ADJ
ecletica-598	48	51	.	.	PUNCT
ecletica-598	49	1	the	the	DET
ecletica-598	49	2	hydration	hydration	NOUN
ecletica-598	49	3	energy	energy	NOUN
ecletica-598	49	4	has	have	AUX
ecletica-598	49	5	changed	change	VERB
ecletica-598	49	6	43	43	NUM
ecletica-598	49	7	%	%	NOUN
ecletica-598	49	8	in	in	ADP
ecletica-598	49	9	average	average	NOUN
ecletica-598	49	10	with	with	ADP
ecletica-598	49	11	protonation	protonation	NOUN
ecletica-598	49	12	.	.	PUNCT
ecletica-598	50	1	otherwise	otherwise	ADV
ecletica-598	50	2	,	,	PUNCT
ecletica-598	50	3	the	the	DET
ecletica-598	50	4	energy	energy	NOUN
ecletica-598	50	5	of	of	ADP
ecletica-598	50	6	protonation	protonation	NOUN
ecletica-598	50	7	,	,	PUNCT
ecletica-598	50	8	calculated	calculate	VERB
ecletica-598	50	9	also	also	ADV
ecletica-598	50	10	by	by	ADP
ecletica-598	50	11	am1	am1	PROPN
ecletica-598	50	12	method	method	PROPN
ecletica-598	50	13	,	,	PUNCT
ecletica-598	50	14	and	and	CCONJ
ecletica-598	50	15	directly	directly	ADV
ecletica-598	50	16	related	relate	VERB
ecletica-598	50	17	with	with	ADP
ecletica-598	50	18	the	the	DET
ecletica-598	50	19	basicity	basicity	NOUN
ecletica-598	50	20	,	,	PUNCT
ecletica-598	50	21	has	have	AUX
ecletica-598	50	22	grown	grow	VERB
ecletica-598	50	23	only	only	ADV
ecletica-598	50	24	7.1	7.1	NUM
ecletica-598	50	25	%	%	NOUN
ecletica-598	50	26	in	in	ADP
ecletica-598	50	27	average	average	NOUN
ecletica-598	50	28	with	with	ADP
ecletica-598	50	29	hydration	hydration	NOUN
ecletica-598	50	30	,	,	PUNCT
ecletica-598	50	31	showing	show	VERB
ecletica-598	50	32	that	that	SCONJ
ecletica-598	50	33	in	in	ADP
ecletica-598	50	34	this	this	DET
ecletica-598	50	35	case	case	NOUN
ecletica-598	50	36	it	it	PRON
ecletica-598	50	37	is	be	AUX
ecletica-598	50	38	less	less	ADV
ecletica-598	50	39	sensible	sensible	ADJ
ecletica-598	50	40	to	to	ADP
ecletica-598	50	41	the	the	DET
ecletica-598	50	42	medium	medium	ADJ
ecletica-598	50	43	parameters	parameter	NOUN
ecletica-598	50	44	.	.	PUNCT
ecletica-598	51	1	protonation	protonation	NOUN
ecletica-598	51	2	energy	energy	NOUN
ecletica-598	51	3	relates	relate	VERB
ecletica-598	51	4	directly	directly	ADV
ecletica-598	51	5	to	to	ADP
ecletica-598	51	6	the	the	DET
ecletica-598	51	7	equilibrium	equilibrium	NOUN
ecletica-598	51	8	constant	constant	ADJ
ecletica-598	51	9	of	of	ADP
ecletica-598	51	10	the	the	DET
ecletica-598	51	11	protonation	protonation	NOUN
ecletica-598	51	12	reaction	reaction	NOUN
ecletica-598	51	13	,	,	PUNCT
ecletica-598	51	14	namely	namely	ADV
ecletica-598	51	15	,	,	PUNCT
ecletica-598	51	16	to	to	ADP
ecletica-598	51	17	its	its	PRON
ecletica-598	51	18	basicity	basicity	NOUN
ecletica-598	51	19	constant	constant	ADJ
ecletica-598	51	20	.	.	PUNCT
ecletica-598	52	1	the	the	DET
ecletica-598	52	2	analogous	analogous	ADJ
ecletica-598	52	3	behavior	behavior	NOUN
ecletica-598	52	4	of	of	ADP
ecletica-598	52	5	the	the	DET
ecletica-598	52	6	protonation	protonation	NOUN
ecletica-598	52	7	energy	energy	NOUN
ecletica-598	52	8	calculated	calculate	VERB
ecletica-598	52	9	in	in	ADP
ecletica-598	52	10	vacuum	vacuum	NOUN
ecletica-598	52	11	and	and	CCONJ
ecletica-598	52	12	the	the	DET
ecletica-598	52	13	experimental	experimental	ADJ
ecletica-598	52	14	pka	pka	PROPN
ecletica-598	52	15	value	value	NOUN
ecletica-598	52	16	in	in	ADP
ecletica-598	52	17	solution	solution	NOUN
ecletica-598	52	18	,	,	PUNCT
ecletica-598	52	19	when	when	SCONJ
ecletica-598	52	20	compared	compare	VERB
ecletica-598	52	21	mutually	mutually	ADV
ecletica-598	52	22	and	and	CCONJ
ecletica-598	52	23	both	both	PRON
ecletica-598	52	24	with	with	ADP
ecletica-598	52	25	n	n	ADP
ecletica-598	52	26	charges	charge	NOUN
ecletica-598	52	27	,	,	PUNCT
ecletica-598	52	28	indicates	indicate	VERB
ecletica-598	52	29	the	the	DET
ecletica-598	52	30	validity	validity	NOUN
ecletica-598	52	31	of	of	ADP
ecletica-598	52	32	predictions	prediction	NOUN
ecletica-598	52	33	made	make	VERB
ecletica-598	52	34	.	.	PUNCT
ecletica-598	53	1	in	in	ADP
ecletica-598	53	2	conclusion	conclusion	NOUN
ecletica-598	53	3	,	,	PUNCT
ecletica-598	53	4	it	it	PRON
ecletica-598	53	5	is	be	AUX
ecletica-598	53	6	possible	possible	ADJ
ecletica-598	53	7	to	to	PART
ecletica-598	53	8	correlate	correlate	VERB
ecletica-598	53	9	the	the	DET
ecletica-598	53	10	calculated	calculated	ADJ
ecletica-598	53	11	electronic	electronic	ADJ
ecletica-598	53	12	charge	charge	NOUN
ecletica-598	53	13	on	on	ADP
ecletica-598	53	14	amine	amine	ADJ
ecletica-598	53	15	nitrogen	nitrogen	NOUN
ecletica-598	53	16	with	with	ADP
ecletica-598	53	17	the	the	DET
ecletica-598	53	18	amine	amine	ADJ
ecletica-598	53	19	basicity	basicity	NOUN
ecletica-598	53	20	.	.	PUNCT
ecletica-598	54	1	for	for	ADP
ecletica-598	54	2	the	the	DET
ecletica-598	54	3	studied	studied	ADJ
ecletica-598	54	4	arylamines	arylamine	NOUN
ecletica-598	54	5	,	,	PUNCT
ecletica-598	54	6	whose	whose	DET
ecletica-598	54	7	pka	pka	PROPN
ecletica-598	54	8	varie	varie	VERB
ecletica-598	54	9	little	little	ADJ
ecletica-598	54	10	from	from	ADP
ecletica-598	54	11	one	one	NUM
ecletica-598	54	12	to	to	ADP
ecletica-598	54	13	the	the	DET
ecletica-598	54	14	other	other	ADJ
ecletica-598	54	15	,	,	PUNCT
ecletica-598	54	16	the	the	DET
ecletica-598	54	17	nitrogen	nitrogen	NOUN
ecletica-598	54	18	charges	charge	NOUN
ecletica-598	54	19	also	also	ADV
ecletica-598	54	20	do	do	AUX
ecletica-598	54	21	not	not	PART
ecletica-598	54	22	show	show	VERB
ecletica-598	54	23	major	major	ADJ
ecletica-598	54	24	changes	change	NOUN
ecletica-598	54	25	.	.	PUNCT
ecletica-598	55	1	hence	hence	ADV
ecletica-598	55	2	,	,	PUNCT
ecletica-598	55	3	although	although	SCONJ
ecletica-598	55	4	sensibility	sensibility	NOUN
ecletica-598	55	5	of	of	ADP
ecletica-598	55	6	the	the	DET
ecletica-598	55	7	method	method	NOUN
ecletica-598	55	8	is	be	AUX
ecletica-598	55	9	not	not	PART
ecletica-598	55	10	very	very	ADV
ecletica-598	55	11	good	good	ADJ
ecletica-598	55	12	,	,	PUNCT
ecletica-598	55	13	it	it	PRON
ecletica-598	55	14	may	may	AUX
ecletica-598	55	15	be	be	AUX
ecletica-598	55	16	considered	consider	VERB
ecletica-598	55	17	as	as	ADP
ecletica-598	55	18	useful	useful	ADJ
ecletica-598	55	19	for	for	ADP
ecletica-598	55	20	semi	semi	ADJ
ecletica-598	55	21	-	-	ADJ
ecletica-598	55	22	quantitative	quantitative	ADJ
ecletica-598	55	23	predictions	prediction	NOUN
ecletica-598	55	24	.	.	PUNCT
ecletica-598	56	1	acknowledgments	acknowledgment	NOUN
ecletica-598	56	2	we	we	PRON
ecletica-598	56	3	are	be	AUX
ecletica-598	56	4	grateful	grateful	ADJ
ecletica-598	56	5	to	to	ADP
ecletica-598	56	6	fapesp	fapesp	ADJ
ecletica-598	56	7	(	(	PUNCT
ecletica-598	56	8	brazilian	brazilian	ADJ
ecletica-598	56	9	agency	agency	NOUN
ecletica-598	56	10	)	)	PUNCT
ecletica-598	56	11	for	for	ADP
ecletica-598	56	12	the	the	DET
ecletica-598	56	13	financial	financial	ADJ
ecletica-598	56	14	support	support	NOUN
ecletica-598	56	15	.	.	PUNCT
ecletica-598	57	1	leite	leite	PROPN
ecletica-598	57	2	,	,	PUNCT
ecletica-598	57	3	s.	s.	PROPN
ecletica-598	57	4	r.	r.	PROPN
ecletica-598	57	5	a.	a.	PROPN
ecletica-598	57	6	basicidades	basicidades	PROPN
ecletica-598	57	7	de	de	PROPN
ecletica-598	57	8	arilaminas	arilaminas	PROPN
ecletica-598	57	9	primárias	primária	NOUN
ecletica-598	57	10	e	e	X
ecletica-598	57	11	cargas	cargas	NOUN
ecletica-598	57	12	eletrônicas	eletrônicas	NOUN
ecletica-598	57	13	calculadas	calculada	VERB
ecletica-598	57	14	do	do	AUX
ecletica-598	57	15	nitrogênio	nitrogênio	ADJ
ecletica-598	57	16	amínico	amínico	NOUN
ecletica-598	57	17	.	.	PUNCT
ecletica-598	58	1	ecl	ecl	PROPN
ecletica-598	58	2	.	.	PROPN
ecletica-598	58	3	quím	quím	PROPN
ecletica-598	58	4	.	.	PUNCT
ecletica-598	59	1	(	(	PUNCT
ecletica-598	59	2	são	são	PROPN
ecletica-598	59	3	paulo	paulo	PROPN
ecletica-598	59	4	)	)	PUNCT
ecletica-598	59	5	,	,	PUNCT
ecletica-598	59	6	v.23	v.23	PROPN
ecletica-598	59	7	,	,	PUNCT
ecletica-598	59	8	p.71	p.71	PROPN
ecletica-598	59	9	-	-	PUNCT
ecletica-598	59	10	80	80	NUM
ecletica-598	59	11	,	,	PUNCT
ecletica-598	59	12	1998	1998	NUM
ecletica-598	59	13	.	.	PUNCT
ecletica-598	60	1	resumo	resumo	ADJ
ecletica-598	60	2	:	:	PUNCT
ecletica-598	60	3	foram	foram	PROPN
ecletica-598	60	4	calculadas	calculada	VERB
ecletica-598	60	5	as	as	ADP
ecletica-598	60	6	cargas	cargas	NOUN
ecletica-598	60	7	de	de	ADP
ecletica-598	60	8	mülliken	mülliken	VERB
ecletica-598	60	9	sobre	sobre	PROPN
ecletica-598	60	10	os	os	PROPN
ecletica-598	60	11	átomos	átomos	PROPN
ecletica-598	60	12	de	de	PROPN
ecletica-598	60	13	nitrogênio	nitrogênio	PROPN
ecletica-598	60	14	para	para	PROPN
ecletica-598	60	15	diversas	diversas	PROPN
ecletica-598	60	16	arilaminas	arilaminas	PROPN
ecletica-598	60	17	,	,	PUNCT
ecletica-598	60	18	empregando	empregando	ADV
ecletica-598	60	19	-	-	PUNCT
ecletica-598	60	20	se	se	X
ecletica-598	60	21	para	para	PROPN
ecletica-598	60	22	tal	tal	PROPN
ecletica-598	60	23	o	o	PROPN
ecletica-598	60	24	método	método	NOUN
ecletica-598	60	25	am1	am1	PROPN
ecletica-598	60	26	da	da	PROPN
ecletica-598	60	27	química	química	PROPN
ecletica-598	60	28	quântica	quântica	PROPN
ecletica-598	60	29	.	.	PUNCT
ecletica-598	61	1	tais	tais	PROPN
ecletica-598	61	2	cargas	cargas	PROPN
ecletica-598	61	3	foram	foram	PROPN
ecletica-598	61	4	relacionadas	relacionadas	PROPN
ecletica-598	61	5	com	com	PROPN
ecletica-598	61	6	os	os	PROPN
ecletica-598	61	7	valores	valores	PROPN
ecletica-598	61	8	experimentais	experimentais	PROPN
ecletica-598	61	9	dos	do	NOUN
ecletica-598	61	10	pka	pka	PROPN
ecletica-598	61	11	das	das	PROPN
ecletica-598	61	12	aminas	aminas	PROPN
ecletica-598	61	13	.	.	PUNCT
ecletica-598	62	1	foi	foi	PROPN
ecletica-598	62	2	obtida	obtida	PROPN
ecletica-598	62	3	uma	uma	PROPN
ecletica-598	62	4	relação	relação	PROPN
ecletica-598	62	5	direta	direta	PROPN
ecletica-598	62	6	entre	entre	PROPN
ecletica-598	62	7	pka	pka	PROPN
ecletica-598	62	8	e	e	PROPN
ecletica-598	62	9	carga	carga	PROPN
ecletica-598	62	10	dos	dos	PROPN
ecletica-598	62	11	átomos	átomos	PROPN
ecletica-598	62	12	de	de	X
ecletica-598	62	13	nitrogênio	nitrogênio	PROPN
ecletica-598	62	14	.	.	PUNCT
ecletica-598	63	1	as	as	SCONJ
ecletica-598	63	2	energias	energias	PROPN
ecletica-598	63	3	de	de	X
ecletica-598	63	4	protonação	protonação	PROPN
ecletica-598	63	5	das	das	PROPN
ecletica-598	63	6	aminas	aminas	PROPN
ecletica-598	63	7	,	,	PUNCT
ecletica-598	63	8	calculadas	calculada	VERB
ecletica-598	63	9	pelo	pelo	NOUN
ecletica-598	63	10	mesmo	mesmo	PROPN
ecletica-598	63	11	método	método	PROPN
ecletica-598	63	12	,	,	PUNCT
ecletica-598	63	13	também	também	PROPN
ecletica-598	63	14	se	se	PROPN
ecletica-598	63	15	correlacionam	correlacionam	PROPN
ecletica-598	63	16	diretamente	diretamente	PROPN
ecletica-598	63	17	com	com	NOUN
ecletica-598	63	18	aquelas	aquela	NOUN
ecletica-598	63	19	cargas	cargas	NOUN
ecletica-598	63	20	.	.	PUNCT
ecletica-598	64	1	palavras	palavra	NOUN
ecletica-598	64	2	-	-	PUNCT
ecletica-598	64	3	chave	chave	NOUN
ecletica-598	64	4	:	:	PUNCT
ecletica-598	64	5	arilaminas	arilamina	NOUN
ecletica-598	64	6	;	;	PUNCT
ecletica-598	64	7	basicidade	basicidade	NOUN
ecletica-598	64	8	;	;	PUNCT
ecletica-598	64	9	cargas	cargas	NOUN
ecletica-598	64	10	de	de	X
ecletica-598	64	11	mülliken	mülliken	PROPN
ecletica-598	64	12	;	;	PUNCT
ecletica-598	64	13	am1	am1	PROPN
ecletica-598	64	14	.	.	PROPN
ecletica-598	64	15	references	reference	NOUN
ecletica-598	64	16	1	1	NUM
ecletica-598	64	17	.	.	PUNCT
ecletica-598	64	18	allinger	allinger	NOUN
ecletica-598	64	19	,	,	PUNCT
ecletica-598	64	20	n.	n.	PROPN
ecletica-598	64	21	l.	l.	PROPN
ecletica-598	64	22	conformational	conformational	ADJ
ecletica-598	64	23	analysis	analysis	NOUN
ecletica-598	64	24	.	.	PUNCT
ecletica-598	65	1	130	130	NUM
ecletica-598	65	2	.	.	PUNCT
ecletica-598	66	1	mm2	mm2	NOUN
ecletica-598	66	2	.	.	PUNCT
ecletica-598	67	1	a	a	DET
ecletica-598	67	2	hydrocarbon	hydrocarbon	NOUN
ecletica-598	67	3	force	force	NOUN
ecletica-598	67	4	field	field	NOUN
ecletica-598	67	5	utilizing	utilize	VERB
ecletica-598	67	6	v1	v1	NOUN
ecletica-598	67	7	and	and	CCONJ
ecletica-598	67	8	v2	v2	NOUN
ecletica-598	67	9	torsional	torsional	ADJ
ecletica-598	67	10	terms	term	NOUN
ecletica-598	67	11	.	.	PUNCT
ecletica-598	68	1	j.	j.	PROPN
ecletica-598	68	2	am	am	PROPN
ecletica-598	68	3	.	.	PUNCT
ecletica-598	69	1	chem	chem	NOUN
ecletica-598	69	2	.	.	PUNCT
ecletica-598	70	1	soc	soc	PROPN
ecletica-598	70	2	.	.	PUNCT
ecletica-598	70	3	,	,	PUNCT
ecletica-598	70	4	v.99	v.99	PROPN
ecletica-598	70	5	,	,	PUNCT
ecletica-598	70	6	p.8127	p.8127	NOUN
ecletica-598	70	7	,	,	PUNCT
ecletica-598	70	8	1977	1977	NUM
ecletica-598	70	9	.	.	PUNCT
ecletica-598	71	1	2	2	NUM
ecletica-598	71	2	.	.	X
ecletica-598	71	3	allinger	allinger	NOUN
ecletica-598	71	4	,	,	PUNCT
ecletica-598	71	5	n.	n.	PROPN
ecletica-598	71	6	l.	l.	PROPN
ecletica-598	71	7	,	,	PUNCT
ecletica-598	71	8	yuh	yuh	PROPN
ecletica-598	71	9	,	,	PUNCT
ecletica-598	71	10	y.	y.	PROPN
ecletica-598	71	11	h.	h.	PROPN
ecletica-598	71	12	quantum	quantum	PROPN
ecletica-598	71	13	chemistry	chemistry	NOUN
ecletica-598	71	14	program	program	NOUN
ecletica-598	71	15	exchange	exchange	NOUN
ecletica-598	71	16	;	;	PUNCT
ecletica-598	71	17	bloomington	bloomington	PROPN
ecletica-598	71	18	,	,	PUNCT
ecletica-598	71	19	in	in	ADV
ecletica-598	71	20	;	;	PUNCT
ecletica-598	71	21	program	program	NOUN
ecletica-598	71	22	#	#	NOUN
ecletica-598	71	23	395	395	NUM
ecletica-598	71	24	.	.	PUNCT
ecletica-598	72	1	3	3	X
ecletica-598	72	2	.	.	X
ecletica-598	72	3	baird	baird	PROPN
ecletica-598	72	4	,	,	PUNCT
ecletica-598	72	5	n.	n.	PROPN
ecletica-598	72	6	c.	c.	PROPN
ecletica-598	72	7	,	,	PUNCT
ecletica-598	72	8	dewar	dewar	PROPN
ecletica-598	72	9	,	,	PUNCT
ecletica-598	72	10	m.	m.	NOUN
ecletica-598	72	11	j.	j.	PROPN
ecletica-598	72	12	s.	s.	PROPN
ecletica-598	72	13	ground	ground	PROPN
ecletica-598	72	14	states	state	NOUN
ecletica-598	72	15	of	of	ADP
ecletica-598	72	16	s	s	NOUN
ecletica-598	72	17	-	-	PUNCT
ecletica-598	72	18	bonded	bond	VERB
ecletica-598	72	19	molecules	molecule	NOUN
ecletica-598	72	20	.	.	PUNCT
ecletica-598	73	1	iv	iv	X
ecletica-598	73	2	.	.	PUNCT
ecletica-598	74	1	the	the	DET
ecletica-598	74	2	mindo	mindo	NOUN
ecletica-598	74	3	method	method	NOUN
ecletica-598	74	4	and	and	CCONJ
ecletica-598	74	5	its	its	PRON
ecletica-598	74	6	application	application	NOUN
ecletica-598	74	7	to	to	ADP
ecletica-598	74	8	hydrocarbons	hydrocarbon	NOUN
ecletica-598	74	9	.	.	PUNCT
ecletica-598	75	1	j.	j.	PROPN
ecletica-598	75	2	chem	chem	PROPN
ecletica-598	75	3	.	.	PUNCT
ecletica-598	76	1	phys	phy	NOUN
ecletica-598	76	2	.	.	PUNCT
ecletica-598	76	3	,	,	PUNCT
ecletica-598	76	4	v.50	v.50	PROPN
ecletica-598	76	5	,	,	PUNCT
ecletica-598	76	6	p.1262	p.1262	PROPN
ecletica-598	76	7	,	,	PUNCT
ecletica-598	76	8	1969	1969	NUM
ecletica-598	76	9	.	.	PUNCT
ecletica-598	77	1	4	4	X
ecletica-598	77	2	.	.	X
ecletica-598	77	3	burkert	burkert	PROPN
ecletica-598	77	4	,	,	PUNCT
ecletica-598	77	5	u.	u.	NOUN
ecletica-598	77	6	,	,	PUNCT
ecletica-598	77	7	allinger	allinger	NOUN
ecletica-598	77	8	,	,	PUNCT
ecletica-598	77	9	n.	n.	PROPN
ecletica-598	77	10	l.	l.	PROPN
ecletica-598	78	1	molecular	molecular	ADJ
ecletica-598	78	2	mechanics	mechanic	NOUN
ecletica-598	78	3	,	,	PUNCT
ecletica-598	78	4	acs	acs	PROPN
ecletica-598	78	5	monograph	monograph	NOUN
ecletica-598	78	6	177	177	NUM
ecletica-598	78	7	,	,	PUNCT
ecletica-598	78	8	1982	1982	NUM
ecletica-598	78	9	5	5	NUM
ecletica-598	78	10	.	.	PUNCT
ecletica-598	78	11	collins	collins	PROPN
ecletica-598	78	12	,	,	PUNCT
ecletica-598	78	13	j.	j.	PROPN
ecletica-598	78	14	b.	b.	PROPN
ecletica-598	78	15	,	,	PUNCT
ecletica-598	78	16	schleyer	schleyer	PROPN
ecletica-598	78	17	,	,	PUNCT
ecletica-598	78	18	p.	p.	NOUN
ecletica-598	78	19	v.	v.	PROPN
ecletica-598	78	20	,	,	PUNCT
ecletica-598	78	21	binkley	binkley	PROPN
ecletica-598	78	22	,	,	PUNCT
ecletica-598	78	23	j.	j.	PROPN
ecletica-598	78	24	s.	s.	PROPN
ecletica-598	78	25	,	,	PUNCT
ecletica-598	78	26	pople	pople	PROPN
ecletica-598	78	27	,	,	PUNCT
ecletica-598	78	28	j.	j.	PROPN
ecletica-598	78	29	a.	a.	PROPN
ecletica-598	78	30	self	self	NOUN
ecletica-598	78	31	-	-	PUNCT
ecletica-598	78	32	consistent	consistent	ADJ
ecletica-598	78	33	molecular	molecular	ADJ
ecletica-598	78	34	orbital	orbital	ADJ
ecletica-598	78	35	methods	method	NOUN
ecletica-598	78	36	.	.	PUNCT
ecletica-598	79	1	xvii	xvii	PROPN
ecletica-598	79	2	.	.	PUNCT
ecletica-598	80	1	geometries	geometry	NOUN
ecletica-598	80	2	and	and	CCONJ
ecletica-598	80	3	binding	bind	VERB
ecletica-598	80	4	energies	energy	NOUN
ecletica-598	80	5	of	of	ADP
ecletica-598	80	6	second	second	ADJ
ecletica-598	80	7	-	-	PUNCT
ecletica-598	80	8	row	row	NOUN
ecletica-598	80	9	molecules	molecule	NOUN
ecletica-598	80	10	.	.	PUNCT
ecletica-598	81	1	a	a	DET
ecletica-598	81	2	comparison	comparison	NOUN
ecletica-598	81	3	of	of	ADP
ecletica-598	81	4	three	three	NUM
ecletica-598	81	5	basis	basis	NOUN
ecletica-598	81	6	sets	set	NOUN
ecletica-598	81	7	.	.	PUNCT
ecletica-598	82	1	j.	j.	PROPN
ecletica-598	82	2	chem	chem	PROPN
ecletica-598	82	3	.	.	PUNCT
ecletica-598	83	1	phys	phy	NOUN
ecletica-598	83	2	.	.	PUNCT
ecletica-598	83	3	,	,	PUNCT
ecletica-598	83	4	v.64	v.64	X
ecletica-598	83	5	,	,	PUNCT
ecletica-598	83	6	p.5142	p.5142	ADJ
ecletica-598	83	7	,	,	PUNCT
ecletica-598	83	8	1976	1976	NUM
ecletica-598	83	9	.	.	PUNCT
ecletica-598	84	1	6	6	NUM
ecletica-598	84	2	.	.	X
ecletica-598	84	3	dewar	dewar	PROPN
ecletica-598	84	4	,	,	PUNCT
ecletica-598	84	5	m.	m.	NOUN
ecletica-598	84	6	j.	j.	PROPN
ecletica-598	84	7	s.	s.	PROPN
ecletica-598	84	8	,	,	PUNCT
ecletica-598	84	9	mckee	mckee	PROPN
ecletica-598	84	10	,	,	PUNCT
ecletica-598	84	11	m.	m.	PROPN
ecletica-598	84	12	l.	l.	PROPN
ecletica-598	84	13	,	,	PUNCT
ecletica-598	84	14	ground	ground	NOUN
ecletica-598	84	15	states	state	NOUN
ecletica-598	84	16	of	of	ADP
ecletica-598	84	17	molecules	molecule	NOUN
ecletica-598	84	18	.	.	PUNCT
ecletica-598	85	1	41	41	NUM
ecletica-598	85	2	.	.	PUNCT
ecletica-598	86	1	mndo	mndo	NOUN
ecletica-598	86	2	results	result	NOUN
ecletica-598	86	3	for	for	ADP
ecletica-598	86	4	molecules	molecule	NOUN
ecletica-598	86	5	containing	contain	VERB
ecletica-598	86	6	boron	boron	NOUN
ecletica-598	86	7	.	.	PUNCT
ecletica-598	87	1	j.	j.	PROPN
ecletica-598	87	2	am	am	PROPN
ecletica-598	87	3	.	.	PUNCT
ecletica-598	88	1	chem	chem	NOUN
ecletica-598	88	2	.	.	PUNCT
ecletica-598	89	1	soc	soc	PROPN
ecletica-598	89	2	.	.	PUNCT
ecletica-598	90	1	,	,	PUNCT
ecletica-598	90	2	v.99	v.99	PROPN
ecletica-598	90	3	,	,	PUNCT
ecletica-598	90	4	p.	p.	NOUN
ecletica-598	90	5	5231	5231	NUM
ecletica-598	90	6	,	,	PUNCT
ecletica-598	90	7	1977	1977	NUM
ecletica-598	90	8	.	.	PUNCT
ecletica-598	91	1	7	7	X
ecletica-598	91	2	.	.	X
ecletica-598	91	3	dewar	dewar	PROPN
ecletica-598	91	4	,	,	PUNCT
ecletica-598	91	5	m.	m.	NOUN
ecletica-598	91	6	j.	j.	PROPN
ecletica-598	91	7	s.	s.	PROPN
ecletica-598	91	8	,	,	PUNCT
ecletica-598	91	9	zoebisch	zoebisch	PROPN
ecletica-598	91	10	,	,	PUNCT
ecletica-598	91	11	e.	e.	PROPN
ecletica-598	91	12	g.	g.	PROPN
ecletica-598	91	13	;	;	PUNCT
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ecletica-598	91	15	,	,	PUNCT
ecletica-598	91	16	e.	e.	PROPN
ecletica-598	91	17	f.	f.	PROPN
ecletica-598	91	18	,	,	PUNCT
ecletica-598	91	19	stewart	stewart	PROPN
ecletica-598	91	20	,	,	PUNCT
ecletica-598	92	1	j.	j.	PROPN
ecletica-598	92	2	j.	j.	PROPN
ecletica-598	92	3	p.	p.	PROPN
ecletica-598	92	4	am1	am1	PROPN
ecletica-598	92	5	:	:	PUNCT
ecletica-598	92	6	a	a	DET
ecletica-598	92	7	new	new	ADJ
ecletica-598	92	8	general	general	ADJ
ecletica-598	92	9	purpose	purpose	NOUN
ecletica-598	92	10	quantum	quantum	ADJ
ecletica-598	92	11	mechanical	mechanical	ADJ
ecletica-598	92	12	molecular	molecular	ADJ
ecletica-598	92	13	model	model	NOUN
ecletica-598	92	14	.	.	PUNCT
ecletica-598	93	1	j.	j.	PROPN
ecletica-598	93	2	am	am	PROPN
ecletica-598	93	3	.	.	PUNCT
ecletica-598	94	1	chem	chem	NOUN
ecletica-598	94	2	.	.	PUNCT
ecletica-598	95	1	soc	soc	PROPN
ecletica-598	95	2	.	.	PROPN
ecletica-598	95	3	,	,	PUNCT
ecletica-598	95	4	v.107	v.107	PROPN
ecletica-598	95	5	,	,	PUNCT
ecletica-598	95	6	p.	p.	NOUN
ecletica-598	95	7	3902	3902	NUM
ecletica-598	95	8	,	,	PUNCT
ecletica-598	95	9	1985	1985	NUM
ecletica-598	95	10	.	.	PUNCT
ecletica-598	96	1	8	8	NUM
ecletica-598	96	2	.	.	X
ecletica-598	96	3	elliott	elliott	PROPN
ecletica-598	96	4	,	,	PUNCT
ecletica-598	96	5	j.	j.	PROPN
ecletica-598	96	6	j.	j.	PROPN
ecletica-598	96	7	,	,	PUNCT
ecletica-598	96	8	mason	mason	PROPN
ecletica-598	96	9	,	,	PUNCT
ecletica-598	96	10	s.	s.	PROPN
ecletica-598	96	11	f.	f.	PROPN
ecletica-598	97	1	the	the	DET
ecletica-598	97	2	heats	heat	NOUN
ecletica-598	97	3	and	and	CCONJ
ecletica-598	97	4	entropies	entropy	NOUN
ecletica-598	97	5	of	of	ADP
ecletica-598	97	6	ionisation	ionisation	NOUN
ecletica-598	97	7	of	of	ADP
ecletica-598	97	8	some	some	DET
ecletica-598	97	9	aromatic	aromatic	ADJ
ecletica-598	97	10	and	and	CCONJ
ecletica-598	97	11	nheteroaromatic	nheteroaromatic	ADJ
ecletica-598	97	12	amines	amine	NOUN
ecletica-598	97	13	.	.	PUNCT
ecletica-598	98	1	j.	j.	PROPN
ecletica-598	98	2	chem	chem	PROPN
ecletica-598	98	3	.	.	PUNCT
ecletica-598	99	1	soc	soc	PROPN
ecletica-598	99	2	.	.	PUNCT
ecletica-598	99	3	,	,	PUNCT
ecletica-598	100	1	p.	p.	NOUN
ecletica-598	100	2	2352	2352	NUM
ecletica-598	100	3	,	,	PUNCT
ecletica-598	100	4	1959	1959	NUM
ecletica-598	100	5	.	.	PUNCT
ecletica-598	101	1	9	9	NUM
ecletica-598	101	2	.	.	X
ecletica-598	101	3	hehre	hehre	PROPN
ecletica-598	101	4	,	,	PUNCT
ecletica-598	101	5	w.	w.	PROPN
ecletica-598	101	6	j.	j.	PROPN
ecletica-598	101	7	,	,	PUNCT
ecletica-598	101	8	stewart	stewart	PROPN
ecletica-598	101	9	,	,	PUNCT
ecletica-598	101	10	r.	r.	PROPN
ecletica-598	101	11	f.	f.	PROPN
ecletica-598	101	12	,	,	PUNCT
ecletica-598	101	13	pople	pople	PROPN
ecletica-598	101	14	,	,	PUNCT
ecletica-598	101	15	j.	j.	PROPN
ecletica-598	101	16	a.	a.	AUX
ecletica-598	101	17	self	self	NOUN
ecletica-598	101	18	-	-	PUNCT
ecletica-598	101	19	consistent	consistent	ADJ
ecletica-598	101	20	molecular	molecular	ADJ
ecletica-598	101	21	-	-	PUNCT
ecletica-598	101	22	orbital	orbital	ADJ
ecletica-598	101	23	methods	method	NOUN
ecletica-598	101	24	.	.	PUNCT
ecletica-598	102	1	i.	i.	NOUN
ecletica-598	102	2	use	use	NOUN
ecletica-598	102	3	of	of	ADP
ecletica-598	102	4	gaussian	gaussian	ADJ
ecletica-598	102	5	expansions	expansion	NOUN
ecletica-598	102	6	of	of	ADP
ecletica-598	102	7	slater	slater	NOUN
ecletica-598	102	8	-	-	PUNCT
ecletica-598	102	9	type	type	NOUN
ecletica-598	102	10	atomic	atomic	ADJ
ecletica-598	102	11	orbitals	orbital	NOUN
ecletica-598	102	12	.	.	PUNCT
ecletica-598	103	1	j.	j.	PROPN
ecletica-598	103	2	chem	chem	PROPN
ecletica-598	103	3	.	.	PUNCT
ecletica-598	104	1	phys	phy	NOUN
ecletica-598	104	2	.	.	PUNCT
ecletica-598	104	3	,	,	PUNCT
ecletica-598	104	4	v.51	v.51	NOUN
ecletica-598	104	5	,	,	PUNCT
ecletica-598	104	6	p.2657	p.2657	NOUN
ecletica-598	104	7	,	,	PUNCT
ecletica-598	104	8	1969	1969	NUM
ecletica-598	104	9	.	.	PUNCT
ecletica-598	105	1	10	10	NUM
ecletica-598	105	2	.	.	PUNCT
ecletica-598	106	1	hoffmann	hoffmann	PROPN
ecletica-598	106	2	,	,	PUNCT
ecletica-598	106	3	r.	r.	PROPN
ecletica-598	106	4	an	an	DET
ecletica-598	106	5	extended	extended	ADJ
ecletica-598	106	6	hückel	hückel	NOUN
ecletica-598	106	7	theory	theory	NOUN
ecletica-598	106	8	.	.	PUNCT
ecletica-598	107	1	i.	i.	PROPN
ecletica-598	107	2	hydrocarbons	hydrocarbons	PROPN
ecletica-598	107	3	.	.	PUNCT
ecletica-598	108	1	j.	j.	PROPN
ecletica-598	108	2	chem	chem	PROPN
ecletica-598	108	3	.	.	PUNCT
ecletica-598	109	1	phys	phy	NOUN
ecletica-598	109	2	.	.	PUNCT
ecletica-598	109	3	,	,	PUNCT
ecletica-598	109	4	v.	v.	ADP
ecletica-598	109	5	39	39	NUM
ecletica-598	109	6	,	,	PUNCT
ecletica-598	109	7	p.1397	p.1397	PROPN
ecletica-598	109	8	,	,	PUNCT
ecletica-598	109	9	1963	1963	NUM
ecletica-598	109	10	.	.	PUNCT
ecletica-598	110	1	11	11	NUM
ecletica-598	110	2	.	.	X
ecletica-598	111	1	jorgensen	jorgensen	PROPN
ecletica-598	111	2	,	,	PUNCT
ecletica-598	111	3	w.l	w.l	PROPN
ecletica-598	111	4	.	.	PROPN
ecletica-598	111	5	,	,	PUNCT
ecletica-598	111	6	chandrasekhar	chandrasekhar	PROPN
ecletica-598	111	7	,	,	PUNCT
ecletica-598	111	8	j.	j.	PROPN
ecletica-598	111	9	,	,	PUNCT
ecletica-598	111	10	madura	madura	PROPN
ecletica-598	111	11	,	,	PUNCT
ecletica-598	111	12	j.d	j.d	PROPN
ecletica-598	111	13	.	.	PROPN
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ecletica-598	111	15	of	of	ADP
ecletica-598	111	16	simple	simple	ADJ
ecletica-598	111	17	potential	potential	ADJ
ecletica-598	111	18	functions	function	NOUN
ecletica-598	111	19	for	for	ADP
ecletica-598	111	20	simulating	simulate	VERB
ecletica-598	111	21	liquid	liquid	ADJ
ecletica-598	111	22	water	water	NOUN
ecletica-598	111	23	.	.	PUNCT
ecletica-598	112	1	j.	j.	PROPN
ecletica-598	112	2	chem	chem	PROPN
ecletica-598	112	3	.	.	PUNCT
ecletica-598	113	1	phys	phy	NOUN
ecletica-598	113	2	.	.	PUNCT
ecletica-598	113	3	,	,	PUNCT
ecletica-598	113	4	v.	v.	ADP
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ecletica-598	113	9	,	,	PUNCT
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ecletica-598	113	11	.	.	PUNCT
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ecletica-598	114	2	.	.	PUNCT
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ecletica-598	114	4	,	,	PUNCT
ecletica-598	114	5	j.	j.	PROPN
ecletica-598	114	6	a.	a.	PROPN
ecletica-598	114	7	,	,	PUNCT
ecletica-598	114	8	santry	santry	PROPN
ecletica-598	114	9	,	,	PUNCT
ecletica-598	114	10	d.	d.	PROPN
ecletica-598	114	11	p.	p.	PROPN
ecletica-598	114	12	,	,	PUNCT
ecletica-598	114	13	segal	segal	PROPN
ecletica-598	114	14	,	,	PUNCT
ecletica-598	114	15	g.	g.	PROPN
ecletica-598	114	16	a.	a.	PROPN
ecletica-598	114	17	aproximate	aproximate	PROPN
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ecletica-598	114	19	-	-	PUNCT
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ecletica-598	114	21	molecular	molecular	ADJ
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ecletica-598	114	24	.	.	PUNCT
ecletica-598	115	1	i.	i.	PROPN
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ecletica-598	115	4	.	.	PUNCT
ecletica-598	116	1	j.	j.	PROPN
ecletica-598	116	2	chem	chem	PROPN
ecletica-598	116	3	.	.	PUNCT
ecletica-598	117	1	phys	phy	NOUN
ecletica-598	117	2	.	.	PUNCT
ecletica-598	117	3	,	,	PUNCT
ecletica-598	117	4	v.	v.	ADP
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ecletica-598	117	6	,	,	PUNCT
ecletica-598	117	7	p.	p.	NOUN
ecletica-598	117	8	s129	s129	PROPN
ecletica-598	117	9	,	,	PUNCT
ecletica-598	117	10	1965	1965	NUM
ecletica-598	117	11	.	.	PUNCT
ecletica-598	118	1	13	13	NUM
ecletica-598	118	2	.	.	X
ecletica-598	118	3	pople	pople	PROPN
ecletica-598	118	4	,	,	PUNCT
ecletica-598	118	5	j.	j.	PROPN
ecletica-598	118	6	a.	a.	PROPN
ecletica-598	118	7	,	,	PUNCT
ecletica-598	118	8	beveridge	beveridge	NOUN
ecletica-598	118	9	,	,	PUNCT
ecletica-598	118	10	d.	d.	PROPN
ecletica-598	118	11	l.	l.	PROPN
ecletica-598	118	12	approximate	approximate	PROPN
ecletica-598	118	13	molecular	molecular	ADJ
ecletica-598	118	14	orbital	orbital	ADJ
ecletica-598	118	15	theory	theory	NOUN
ecletica-598	118	16	;	;	PUNCT
ecletica-598	118	17	mcgrawhill	mcgrawhill	NOUN
ecletica-598	118	18	;	;	PUNCT
ecletica-598	118	19	new	new	PROPN
ecletica-598	118	20	york	york	PROPN
ecletica-598	118	21	,	,	PUNCT
ecletica-598	118	22	1970	1970	NUM
ecletica-598	118	23	.	.	PUNCT
ecletica-598	119	1	14	14	NUM
ecletica-598	119	2	.	.	PUNCT
ecletica-598	119	3	stewart	stewart	PROPN
ecletica-598	119	4	,	,	PUNCT
ecletica-598	119	5	r.	r.	PROPN
ecletica-598	119	6	f.	f.	PROPN
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ecletica-598	119	12	-	-	PUNCT
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ecletica-598	119	15	.	.	PUNCT
ecletica-598	120	1	j.	j.	PROPN
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ecletica-598	120	3	.	.	PUNCT
ecletica-598	121	1	phys	phy	NOUN
ecletica-598	121	2	.	.	PUNCT
ecletica-598	121	3	,	,	PUNCT
ecletica-598	121	4	v.	v.	ADP
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ecletica-598	121	6	,	,	PUNCT
ecletica-598	121	7	p.	p.	NOUN
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ecletica-598	121	9	,	,	PUNCT
ecletica-598	121	10	1970	1970	NUM
ecletica-598	121	11	.	.	PUNCT
ecletica-598	122	1	recebido	recebido	VERB
ecletica-598	122	2	em	em	PRON
ecletica-598	122	3	21.11.1997	21.11.1997	NUM
ecletica-598	122	4	.	.	PUNCT
ecletica-598	123	1	aceito	aceito	PROPN
ecletica-598	123	2	em	em	PRON
ecletica-598	123	3	24.11.1997	24.11.1997	NUM
ecletica-598	123	4	.	.	PUNCT
ecletica-598	124	1	*	*	PUNCT
ecletica-598	124	2	instituto	instituto	PROPN
ecletica-598	124	3	de	de	PROPN
ecletica-598	124	4	química	química	PROPN
ecletica-598	124	5	universidade	universidade	PROPN
ecletica-598	124	6	estadual	estadual	PROPN
ecletica-598	124	7	paulista	paulista	PROPN
ecletica-598	124	8	14801	14801	NUM
ecletica-598	124	9	-	-	SYM
ecletica-598	124	10	970	970	NUM
ecletica-598	124	11	araraquara	araraquara	NOUN
ecletica-598	124	12	sp	sp	ADP
ecletica-598	124	13	brazil	brazil	PROPN
ecletica-598	124	14	.	.	PUNCT
ecletica-598	125	1	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#home	http://www.scielo.br/scielo.php?script=sci_arttext&pid=s0100-46701998000100006&lng=en&nrm=iso&tlng=en#home	PROPN
ecletica-598	125	2	eclética	eclética	PROPN
ecletica-598	125	3	química	química	PROPN
ecletica-598	125	4	print	print	PROPN
ecletica-598	125	5	 	 	SPACE
ecletica-598	125	6	version	version	PROPN
ecletica-598	125	7	 	 	SPACE
ecletica-598	125	8	issn	issn	PROPN
ecletica-598	125	9	0100	0100	NUM
ecletica-598	125	10	-	-	PUNCT
ecletica-598	125	11	4670on	4670on	NOUN
ecletica-598	125	12	-	-	PUNCT
ecletica-598	125	13	line	line	NOUN
ecletica-598	125	14	 	 	SPACE
ecletica-598	125	15	version	version	NOUN
ecletica-598	125	16	 	 	SPACE
ecletica-598	125	17	issn	issn	PROPN
ecletica-598	125	18	1678	1678	NUM
ecletica-598	125	19	-	-	SYM
ecletica-598	125	20	4618	4618	NUM
ecletica-598	125	21	eclet	eclet	NOUN
ecletica-598	125	22	.	.	PUNCT
ecletica-598	126	1	quím	quím	PROPN
ecletica-598	126	2	.	.	PUNCT
ecletica-598	126	3	 	 	SPACE
ecletica-598	127	1	vol.23	vol.23	PROPN
ecletica-598	127	2	  	  	SPACE
ecletica-598	127	3	são	são	PROPN
ecletica-598	127	4	paulo	paulo	PROPN
ecletica-598	127	5	  	  	SPACE
ecletica-598	127	6	1998	1998	NUM
ecletica-598	127	7	http://dx.doi.org/10.1590/s0100-46701998000100006	http://dx.doi.org/10.1590/s0100-46701998000100006	NUM
ecletica-598	127	8	  	  	SPACE