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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Methyl nitrite CH3ONO NH3COOH+ protonated Carbamic acid

Bonding changes

Bond type H-C lost 3
Bond type N-O lost 1
Bond type N=O lost 1
Bond type H-N gained 3
Bond type H-O gained 1
Bond type C-N gained 1
Bond type C=O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 949
G3 953
G3B3 962
G4 1090
CBS-Q 1085

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 1153 1224 1224 1188 1158 1191 1183 1168 1195 1192 1186 1187 1189 1177 1186
density functional LSDA 1099 1142 1142 1115 1085 1109 1097 1096 1119 1111   1105 1109 1093  
SVWN   1142     1085   1097                
BLYP 1076 1107 1107 1080 1071 1096 1080 1081 1102 1102   1089 1096 1079  
B1B95 1103 1144 1144 1116 1112 1085 1111 1106 1130 1127   1118 1140 1127 1136
B3LYP 1103 1148 1148 1121 1102 1129 1117 1113 1137 1133 1126 1123 1130 1115 1125
B3LYPultrafine         1102   1116           1130   1125
B3PW91 1109 1160 1160 1133 1110 1137 1127 1121 1146 1142   1131 1139 1125 1136
mPW1PW91 1114 1171 1168 1140 1118 1147 1137 1131 1151 1147   1141 1149 1130  
M06-2X     -2450   1116         1146     1141   1137
PBEPBE 1086 1119 1119 1092 1077 1104 1090 1088 1111 1108   1097 1105 1087 1099
PBEPBEultrafine         1077                    
PBE1PBE         1112                    
HSEh1PBE   1165     1111   1128           1140    
TPSSh         1082   1098           1110    
wB97X-D     1180   1122   1138   1156   1148 1158 1150   1147
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 1148 1159 1159 1129 1122 1152 1008 1135 1166 1156 1148 1155 1152 1130 1142
MP2=FULL   1159 1159 1130 1124 1154 1139 1135 1168 1164   1156 1157   1149
MP3         1137   1057                
MP3=FULL         1139   1156                
MP4   1016     974                    
B2PLYP         1105         1136     1133   1125
B2PLYP=FULLultrafine         1134                    
Configuration interaction CID   1196     1145                    
CISD   1192     1144                    
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   1159     1121 1150 1136 1130 1160 1154     1151   1142
Coupled Cluster CCD   1051     1133                    
CCSD         1125         1157     1155    
CCSD=FULL         1127         1166     1160    
CCSD(T)         1109                    
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 1157 1153 1162 1157 1169 1169
density functional B3LYP 1091 1097 1093 1099 1107 1107
Moller Plesset perturbation MP2 1091 1111 1095 2119 1107 1107
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.