National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
methylmethylene CH3CH C2H5+ Ethyl cation

Bonding changes

Bond type H-C changed by +2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 947
G3 936
G3B3 936
G4 947
CBS-Q 938

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 aug-cc-pVQZ
hartree fock HF 972 854 854 864 877 884 878 873 883 891 883 881 888 888 882 888 888
density functional LSDA 1104 956 956 963 981 987 971 967 973 991   975 974   969    
SVWN   956     981   971       971            
BLYP 1087 969 969 973 980 988 969 966 973 990   972 973        
B1B95 1067 947 947 957 978 986 974 971 978 990   976 980   973 979  
B3LYP 1058 957 957 962 973 981 966 962 970 984 967 968 971 971 964 970 970
B3LYPultrafine         973                     987  
B3PW91 1061 944 944 944 964 972 961 957 964 976   963 967        
mPW1PW91 1054 929 929 937 959 967 956 952 960 972   959 962        
M06-2X     959   959                        
PBEPBE 1079 947 947 954 971 978 962 960 967 981   966 967        
PBE1PBE         958                        
HSEh1PBE         795                        
TPSSh         961   957     973     963        
wB97X-D     944   976       977       980     979  
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 aug-cc-pVQZ
Moller Plesset perturbation MP2 1043 910 910 917 957 975 965 951 965 979 968 963 973   958    
MP2=FULL 1043 911 911 917 958 976 966 951 966 981   964 978   959    
MP3         955                        
MP3=FULL         956   965                    
MP4   918     963       970                
B2PLYP                         972        
Configuration interaction CID   899 899 905 943     937                  
CISD   901 901 906 943     937                  
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 aug-cc-pVQZ
Quadratic configuration interaction QCISD   910 910 916 953 971 961 946       959          
QCISD(T)         960                        
Coupled Cluster CCD   908 908 914 953 971 962 946       959          
CCSD         953                        
CCSD(T)                       965 972   957 969  
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 aug-cc-pVQZ

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 861 871 857 872 857 857
density functional B3LYP 945 957 939 953 949 950
Moller Plesset perturbation MP2 903 945 909 950 905 905
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.