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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
dichloromethylene CCl2 CHCl2+ dichloromethyl cation

Bonding changes

Bond type H-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3 870
G4 834

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 880 783 849 812 859 864 857 854 860 868 869 856 851 867 869 847 865 866
density functional BLYP 895 803 862 829 870 874 859 859 863 873     859 868   847    
B1B95 904   870 834 878 875 869 866 870 877     862 876   857    
B3LYP 894 808 869 834 874 878 866 865 869 877 873 867 863 873   853 870  
B3LYPultrafine         874   866             873     870  
B3PW91 896 813 874 842 880 884 875 874 878 883     868 881   862    
mPW1PW91 895 817 874 842 884 888 879 877 878 883     872 884   862    
M06-2X     860   860                          
PBEPBE 901 808 868 836 875 879 867 866 870 877     863 873   854 869  
PBEPBEultrafine         875                          
PBE1PBE         878                          
HSEh1PBE   812     878   873             877        
TPSSh         878   873     882       879        
wB97X-D     872   877   872   874     872 986 878     877  
B97D3   810     885   878   881   885 879   885     882  
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 959 823 878 849 887 906 883 881 900 880   892 881 882   861    
MP2=FULL   823 879 850 889 908 897 883 902       883 891   863    
MP3         877   896                      
MP3=FULL         879   889                      
MP4   806     882                 876        
B2PLYP         878                 874        
Configuration interaction CID   810 871 836 876     871                    
CISD   811 871 838 877     872                    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   809 869 837 876 895 885 871 890       871          
QCISD(T)         876                          
Coupled Cluster CCD   808 869 834 874 893 883 869         869          
CCSD         876                          
CCSD(T)         877                 872        
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 796 844 799 846 789 799     870
density functional B3LYP 808 850 812 853 819 826     876
PBEPBE                 875
Moller Plesset perturbation MP2 827 857 831 858 831 835     884
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.