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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1511 1142 1142 1108 1113 1119 1078 1097 1105 1128   1087 1098 1125 1104 1095 1077 1087
density functional LSDA 1568 1239 1239 1202 1214 1220 1151   1188 1223       1223     1149  
BLYP 1581 1263 1263 1223 1228 1233 1155 1196 1204 1235       1235 1189      
B1B95 1539 1231 1231 1203 1209 1214 1157 1186 1193 1206       1217 1187   1142 1150
B3LYP 1553 1230 1230 1194 1201 1206 1139 1173 1181 1211   1152 1158 1210 1170   1139 1145
B3LYPultrafine         1202                         1145
B3PW91 1550 1222 1222 1192 1203 1208 1151 1178 1187 1214       1211 1179      
mPW1PW91 1544 1215 1215 1186 1196 1202 1148 1174 1182 1208       1206 1175      
M06-2X     1184                              
PBEPBE 1577 1249 1249 1217 1228 1233 1164 1200 1208 1237     1184 1236 1197      
PBE1PBE         1196                          
TPSSh         1213   1160               1189      
wB97X-D         1191   1136   1172     1149   1136 1167      
B97D3   1251     1232   1173   1215   1177       1206     1180
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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 1152 1200 1165   1125  
MP2=FULL 1600 1220 1220 1170 1177 1196 1136 1164 1184 1192       1201 1172   1126  
MP3         1159   1177                      
MP3=FULL         1158   1125                      
MP4   1240     1191       1200                  
B2PLYP                             1167      
Configuration interaction CID   1201 1201 1157 1149     1138                    
CISD   1204 1204 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1229 1229 1182 1172 1190 1135 1157           1193        
QCISD(T)         1179                          
Coupled Cluster CCD   1218 1218 1172 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1100 1086 1100 1086 1100 1100
density functional B3LYP         1164 1161 1164 1158 1174 1174
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.