return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1122 966 966 984 952 964 957 946 955 966 951 959 958 957 957
density functional LSDA 1158 993 993 1004 983 991 974 961 969 994   985 971 974  
SVWN   993     983   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 976 976 989 967 976 960 950 958 978 952 969 958 959 956
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         934                    
PBEPBE 1126 978 978 988 968 977 960 952 960 980   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
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 1052 913 913 914 917 935 706 904 918 933 916 924 923    
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) TZVP 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) 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 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.