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Calculated Proton Affinity

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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)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1125
G3 1129
G3B3 998
G4 1127
CBS-Q 1123

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1402 1367 1367 1281 1233 1278 1262 1230 1273 1274 1262 1268 1269 1252 1264
density functional LSDA 1248 1195 1195 1124 1109 1143 1120 1103 1142 1147   1139 1140 1121  
SVWN   1195     1109   1120                
BLYP 1220 1168 1168 1107 1102 1137 1111 1098 1135 1143   1132 1134 1114  
B1B95 1257 1214 1214 1143 1129 1119 1147 1126 1166 1171   1161 1181 1163 1175
B3LYP 1260 1217 1217 1150 1137 1173 1151 1133 1172 1178 1157 1037 1171 1152 1164
B3LYPultrafine         1136               1171   1164
B3PW91 1257 1223 1223 1155 1138 1176 1157 1135 1175 1180   1169 1174 1156 1168
mPW1PW91 1267 1234   1163 1144 1187 1168 1145 1182 1186   1179 1181 1162  
M06-2X     -2410   1160         1200     1192   1186
PBEPBE 1222 1173 1173 1109 1099 1135 1112 1096 1135 1141   1130 1134 1113 1127
PBEPBEultrafine         1099                    
PBE1PBE         1139                    
HSEh1PBE   1230     1139   1158           1175    
TPSSh         1113   1130           1148    
wB97X-D     1246   1155   1173   1191   1178 1193 1189   1183
STO-3G 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
Moller Plesset perturbation MP2 1249 1196 1196 1122 1127 1170 1011 1122 1176 1171 1153 1171 1171 1140 1155
MP2=FULL   1196     1129 1172 1146 1123 1178 1175   1172 1173   1156
MP3         1177   1106                
MP3=FULL         1179   1199                
MP4         1119                    
B2PLYP         1131         1173     1168   1158
B2PLYP=FULLultrafine         1184                    
Configuration interaction CID         1194                    
CISD         1190                    
STO-3G 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
Quadratic configuration interaction QCISD   1234     1159 1201   1151   1199     1200   1186
Coupled Cluster CCD         1172                    
CCSD         1163         1203     1204   1058
CCSD=FULL         1165         1207          
CCSD(T)         1138                    
STO-3G 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

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1247 1221 1246 1221 1264 1264
density functional B3LYP 1122 1131 1121 1129 1136 1136
Moller Plesset perturbation MP2 1087 1111 1083 1106 1105 1104
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.