National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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VIITutorials and Units
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Oxirene C2H2O CH3CO+ acetyl cation

Bonding changes

Bond type H-C changed by +1
Bond type C-O lost 2
Bond type C=C lost 1
Bond type C-C gained 1
Bond type C#O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 1097
G3 1099
CBS-Q 1093

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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1329 1200 1200 1168 1208 1211 1194 1218 1217 1222 1203 1206 1224 1208 1202  
density functional BLYP 1275                              
B3LYP             1120           1140 1145    
B3PW91 1277                              
mPW1PW91 1276 1174 1174 1136     1136     1166       1149    
M06-2X     1147   990                      
PBE1PBE         1003                      
HSEh1PBE   1000         982             991    
wB97X-D     1181   1164   1143   1166   1155   1143 1159   1151
B97D3                               1143
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1414 1218 1218 1164 1161   1150     1172   1149   1154    
MP2=FULL 1414 1218 1218 1164     1152     1180       1157    
MP3         1150                      
MP3=FULL         1005   1002                  
Configuration interaction CID   1195     1172                      
CISD   1197     1173                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1190   1140 1162 1179 1154   1188 1177            
QCISD(T)                           1150    
Coupled Cluster CCD   1186   1136 1158 1175 1152 1173 1185 1174     1194      
CCSD         1159                      
CCSD(T)                           1150    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ 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         1160 1202 1153 1195 1162 1162
density functional B3LYP         1107   1103      
Moller Plesset perturbation MP2         1147 1153 1140 1143 1152 1152
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.