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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Methyl nitrite CH3ONO NH2COOH2+ Carbamic acid, O-protonated

Bonding changes

Bond type C-O changed by +1
Bond type H-C lost 3
Bond type N-O lost 1
Bond type N=O lost 1
Bond type H-N gained 2
Bond type H-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 992
G3 998
G3B3 1006
G4 1133
CBS-Q 1130

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 1213 1287 1287 1263 1213 1258 1249 1214 1257 1261 1247 1250 1258 1243 1254
density functional LSDA 1117 1167 1167 1152 1124 1158 1146 1126 1166 1166   1156 1164 1149  
SVWN   1167     1124   1146                
BLYP 1079 1116 1116 1103 1095 1129 1114 1096 1133 1140   1125 1133 1118  
B1B95 1125 1171 1171 1157 1150 1123 1159 1134 1174 1179   1167 1192 1179 1188
B3LYP 1123 1172 1172 1158 1137 1174 1161 1138 1178 1182 1167 1168 1179 1164 1174
B3LYPultrafine         1137   1161           1179   1174
B3PW91 1129 1185 1185 1171 1145 1183 1172 1148 1189 1192   1177 1189 1174 1186
mPW1PW91 1137 1200 1196 1180 1155 1195 1184 1159 1196 1199   1189 1201 1181  
M06-2X     -2417   1153         1199     1194   1191
PBEPBE 1091 1130 1130 1118 1104 1140 1126 1106 1145 1149   1135 1146 1129 1141
PBEPBEultrafine         1104                    
PBE1PBE         1149                    
HSEh1PBE   1193     1148   1175           1192    
TPSSh         1112   1137           1153    
wB97X-D     1209   1159   1185   1200   1191 1205 1201   1197
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 1119 1154 1154 1137 1139 1179 1035 1141 1192 1190 1172 1182 1189 1162 1178
MP2=FULL   1154 1154 1137 1141 1182 1166 1142 1195 1198   1183 1196   1186
MP3         1170   1100                
MP3=FULL         1172   1199                
MP4   1007     988                    
B2PLYP         1132         1180     1176   1169
B2PLYP=FULLultrafine         1180                    
Configuration interaction CID   1222     1184                    
CISD   1216     1182                    
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   1166     1146 1186 1171 1146 1194 1196     1196   1186
Coupled Cluster CCD   1062     1162                    
CCSD         1152         1201     1201   1192
CCSD=FULL         1154         1209          
CCSD(T)         1130                    
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 1232 1204 1233 1205 1247 1247
density functional B3LYP 1130 1129 1130 1130 1147 1147
Moller Plesset perturbation MP2 1100 1121 1100 2127 1117 1116
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.