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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Cyclopropanecarbonitrile C4H5N C4H6N+ pyrrole, alpha-protonated

Bonding changes

Bond type C-C changed by -2
Bond type C#N lost 1
Bond type C-N gained 1
Bond type C=N gained 1
Bond type C=C gained 1
Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3 673
G3B3 690
G4 903
CBS-Q 897

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1122 966 966 984 952 964 957 946 955 966   951 957 959 958 957 957
density functional LSDA 1158 993 993 1004 983 991 974 961 969 994       985 971 974  
BLYP 1122 975 975 985 966 974 954 945 953 976       966 951 952  
B1B95 1112 964 964 975 959 934 949 940 948 966       957 958 957  
B3LYP 1125 976 976 989 967 976 960 950 958 978   952 956 969 958 959 956
B3LYPultrafine         967   960               958   956
B3PW91 1124 979 979 993 970 979 968 957 965 982       974 967 968  
mPW1PW91 1126 985 980 994 975 985 973 963 967 984       980 969 969  
M06-2X     957   934                        
PBEPBE 1126 978 978 988 968 977 960 952 960 980     959 970 961 960  
PBEPBEultrafine         968                        
PBE1PBE         968                        
HSEh1PBE   978     967   965               964    
TPSSh         969   966     980         966    
wB97X-D     980   971   968   965     961   971 967   965
B97D3                     968            
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1052 913 913 914 917 935 706 904 918 933   916 920 924 923    
MP2=FULL         917 935 921 904 918                
MP3         946   760                    
MP3=FULL         945   952                    
B2PLYP         949                   945    
B2PLYP=FULLultrafine         964                        
Configuration interaction CID         947                        
CISD         948                        
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   952     726 957 945   941                
Coupled Cluster CCD         936                        
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 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         991 959 986 950 986 986
density functional B3LYP         992 969 989 961 992 992
Moller Plesset perturbation MP2         910 912 905 910 905 904
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.