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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Calcium atom Ca CaH+ Calcium monohydride cation

Bonding changes

Bond type H-Ca gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 904
G3B3 914
G4 930

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
hartree fock HF 893 843 861 849 880 882 882 917 920 894   859 926 922 930
density functional LSDA 844 874 827 814 843 844 844 905 907 855          
BLYP 898 851 867 858 883 884 884 937 938 895       942 952
B1B95     875 861 889 891 892   945 903       950 959
B3LYP 894   866 856 884 885 885 935 937 896   867 943 941 951
B3PW91 900 860 879 865 895 897 897 954 955 909       961 971
mPW1PW91 899 857 876 862 893 895 895 950 952 907       957 967
M06-2X     837   855                    
PBEPBE 894 846 865 852 880 882 882 939 940 892     945 944 955
PBEPBEultrafine         880                    
PBE1PBE         883                    
HSEh1PBE   847     883                   954
TPSSh         914   915               991
wB97X-D         899   901         881   901 975
B97D3   879     910   911   976   987       992
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
Moller Plesset perturbation MP2 900 846 855 851 862 878 878 877 902 871   878 946 931 948
MP2=FULL 900 845 849 851 862 878 878 877 902 871       905 915
MP3             874                
MP4   838     856       902         925 949
Configuration interaction CID   836     857                    
CISD   843     862                    
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
Quadratic configuration interaction QCISD   843   849 862 875 875 882 906 877       924 947
QCISD(T)         861                 924 947
Coupled Cluster CCD   836   843 856 871 871 878 905 874       923 947
CCSD         861                 924 947
CCSD(T)         861                 924 947
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

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         850   850   842 909
density functional B3LYP         887   887   843 926
Moller Plesset perturbation MP2         848   850   837 393
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.