National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
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III	Calculated data
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XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.D.11.

Calculated Proton Affinity

Name	Species		Species	Name
Bicyclo[1.1.0]butane-1-carbonitrile	C5H5N	→	C5H6N+	Pyridinium

Bonding changes
Bond type C-C lost 6 Bond type C#N lost 1 Bond type H-N gained 1 Bond type C:C gained 4 Bond type C:N gained 2

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G4	1088

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Proton Affinities in kJ/mol

Methods with standard basis sets

		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF	1340	1228	1228	1254	1166	1177	1171	1157	1167	1175		1167	1171	1171	1167	1169	1169
density functional	LSDA	1352	1198	1198	1212	1152	1160	1143	1132	1141	1161			1153	1144	1143
	BLYP	1337	1204		1222	1168	1177	1157		1159	1178			1169	1160	1155
	B1B95	1310	1176	1176	1194	1137	1110	1125	1116	1124	1139			1131	1138
	B3LYP	1343	1212	1212	1233	1171	1181	1165	1156	1165	1181		1163	1174	1167	1164	1164
	B3LYPultrafine					1171											1164
	B3PW91	1332	1201	1201	1223	1159	1168	1156	1146	1155	1169			1162	1159	1156
	mPW1PW91	1334	1208	1203	1225	1164	1173	1161	1151	1156	1169			1167	1159	1156
	M06-2X			1181		1119
	PBEPBE	1328	1187	1187	1206	1148	1157	1140	1133	1142	1158			1150	1144	1140
	PBEPBEultrafine					1148
	PBE1PBE					1152
	HSEh1PBE		1199			1153		1150							1153
	TPSSh					1153		1150							1152
	wB97X-D			1210		1165		1162		1160			1159	1162	1163		1161
	B97D3		1219			1177		1171		1173		1168	1171		1174		1171
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	1287	1157	1157	1167	1120	1137		1102	1116	1128			1124
	MP2=FULL					1119			1101	1115
	MP3					1148
	MP3=FULL					1147		1155
	B2PLYP					1153									1152
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		1186
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ

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Proton Affinities in kJ/mol

Methods with effective core potentials (select basis sets)

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	1244	1154	1243	1155	1252	1251			1169
density functional	B3LYP	1222	1159	1222	1159	1232	1232			1165
	PBEPBE									1142
Moller Plesset perturbation	MP2	1148	1098	1149	1105	1158	1157			1119

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.