National Institute of Standards and Technology

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

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
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XVI	Bibliographic data
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XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.D.11.

Calculated Proton Affinity

Name	Species		Species	Name
Methane, nitro-	CH3NO2	→	NH2COOH2+	Carbamic acid, O-protonated

Bonding changes
Bond type H-C lost 3 Bond type C-N lost 1 Bond type N=O lost 2 Bond type H-N gained 2 Bond type H-O gained 2 Bond type C-O gained 2 Bond type C=N gained 1

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G2	1125
	G3	1129
	G3B3	1130
	G4	-8421146
	CBS-Q	1123

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Proton Affinities in kJ/mol

Methods with standard basis sets

		3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF	1367	1367	1281	1233	1278	1262	1230	1273		1262	1268		1252	1264	1264
density functional	BLYP	1168	1168	1107	1102	1137	1111	1098	1135	1143	1118	1132	1134	1114	1125
	B1B95	1233	1233	1164	1146	1146	1164	1143	1183	1187	1170	1177	1181	1163	1175
	B3LYP	1217	1217	1150	1137	1174	1151	1134	1172	1178	1157	1167	1171	1152	1164
	B3LYPultrafine	1217			1137	1174	1151	1134			1157	1167		1152	1164
	B3PW91	1223	1223	1155	1138	1176	1157	1135	1175	1180	1163	1169	1174	1156	1168
	mPW1PW91	1234	1234	1163	1144	1183	1164	1141	1182	1186	1170	1176	1181	1162	1175
	PBEPBE	1173	1173	1109	1099	1136	1112	1096	1135	1141	1120	1130	1134	1113	1127
	PBEPBEultrafine				1099	1136	1112	1096			1120	1130		1113	1127
	PBE1PBE	1230	1230	1160	1140	1140	1159	1137	1178	1182	1165	1172	1177	1157	1171
	HSEh1PBE	1230	1230	1158	1139	1177	1158	1136	1177	1181	1164	1170	1175	1156	1169
	TPSSh	1189	1189	1124	1113	1149	1130	1111			1138	1142	1148	1129	1142
	wB97X-D			1173					1191					1170
		3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	1196	1196	1122	1127	1170	1145	1122	1176		1153	1172	1171	1140
	MP2=FULL	1196	1196	1122	1129	1172	1146	1123	1178		1155	1172		1142
	MP3				1177		1198				1203	1216	1218
	MP3=FULL	1258	1258	1183	1179	1221	1199	1171	1223		1204	1217		1189
	MP4				1119				1162			1162	1158
	MP4=FULL				1121				1163			1163	1160
	B2PLYP	1205	1205	1137	1131	1170	1147	1127	1171	1173	1153	1167	1168	1145
	B2PLYP=FULL	1205	1205	1137	1131	1171	1147	1127	1171	1174	1153	1167		1146	1158
	B2PLYP=FULLultrafine	1205	1205	1137		1171	1147	1127	1171	1174	1153			1146
Configuration interaction	CID	1283	1283	1204	1194			1189
	CISD	1278	1278	1200	1190			1185
		3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD			1161	1159	1201	1178	1151	1201			1197		1169
	QCISD(T)				1136			1128			1160	1178		1147
	QCISD(T)=FULL				1138		1157					1178	1180	1148
Coupled Cluster	CCD	1252	1252	1176	1172		1191	1164	1214		1195	1210	1212	1181
	CCSD				1163						1186	1201		1172
	CCSD=FULL				1165							1202		1174
	CCSD(T)				1138	1181		1130			1162	1179
	CCSD(T)=FULL				1140						1163	1180		1150
		3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	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			1246	1221	1264	1264			1267
density functional	B3LYP			1121	1129	1136	1136			1167
	PBEPBE									1130
Moller Plesset perturbation	MP2			1083	1106	1105	1104			1167

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.