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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
cyanate NCO- HCNO fulminic acid

Bonding changes

Bond type C=N lost 1
Bond type C=O lost 1
Bond type N=O gained 1
Bond type C#N gained 1
Bond type H-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1101
G3 1113
G3B3 1119
G3MP2 1074
G4 1119
CBS-Q 1103

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1514 1145 1145 1112 1117 1123 1082 1100 1109 1131 1087 1125 1108 1095 1081 1091
density functional LSDA 1568 1242 1242 1202 1214 1220 1151 1183 1189 1223   1223 1181   1149  
SVWN                     1159          
BLYP 1581 1263 1263 1223 1228 1233 1155 1196 1204 1235   1235 1189      
B1B95 1539 1219 1219 1189 1196 1196 1145 1173 1180 1206   1204 1172   1142 1152
B3LYP 1553 1230 1230 1197 1202 1208 1141 1173 1182 1211 1152 1211 1171   1139 1147
B3LYPultrafine         1202                     1145
B3PW91 1550 1226 1226 1195 1203 1208 1153 1179 1187 1215   1212 1181      
mPW1PW91 1544 1218 1218 1188 1198 1204 1148 1174 1182 1209   1206 1177      
M06-2X     1168                          
PBEPBE 1577 1252 1252 1217 1228 1233 1164 1200 1208 1237   1236 1197      
PBE1PBE         1198                      
TPSSh         1213   1160     1227     1189      
wB97X-D         1191   1136   1172   1149 1136 1167      
B97D3   1251     1232       1215             1180
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1600 1217 1217 1170 1176 1195 1135 1163 1182 1191 1153 1200 1165   1125  
MP2=FULL 1600 1220 1220 1170 1177 1196 1136 1164 1184 1193   1201 1172   1126  
MP3         1159   1177                  
MP3=FULL         1158   1125                  
MP4   1240     1191       1200              
B2PLYP                         1167      
Configuration interaction CID   1205 1205 1160 1151     1138                
CISD   1207 1207 1163 1153     1140                
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1232 1232 1182 1172 1190 1135 1157       1193        
QCISD(T)         1179                      
Coupled Cluster CCD   1221 1221 1174 1165 1183 1129 1151       1188        
CCSD         1168                      
CCSD(T)         1221             1203 1166   1129 1137
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 cc-pVQZ 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 1103 1090 1104 1086 1105 1104
density functional B3LYP 1164 1162 1167 1158 1177 1177
Moller Plesset perturbation MP2 1137 1136 1137 1136 1144 1144
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.