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
Methyl phosphine CH3PH2 CH3PH3+ methyl phosphine, protonated

Bonding changes

Bond type H-P changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 664
G3 662
G3B3 674
G4 819
CBS-Q 817

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 1043 799 849 814 859 867 865 860 871 878 868 864 876 879 866 876 879
density functional LSDA 1022 1095 815 803 821 824 817 812 816 827   817 819   811    
SVWN   794     821   817                    
BLYP 1020 813 839 821 844 849 840 833 839 853   840 843   831    
B1B95 1027 1099 838 821 844 826 846 840 846 856   845 849   840 849  
B3LYP 1023 811 841 820 847 852 846 839 846 857 844 845 850 853 839 849 852
B3LYPultrafine         847   846           850     849  
B3PW91 1026 812 840 825 849 854 850 845 852 860   849 855   846 855  
mPW1PW91 1027 814 840 824 852 857 852 847 851 860   852 858   847    
M06-2X     -4041   833         845     840     840  
PBEPBE 1025 811 835 821 841 846 839 833 839 850   839 842   833 841  
PBEPBEultrafine         841                        
PBE1PBE         845                        
HSEh1PBE   808     845   845           851        
TPSSh         855   856     867     862        
wB97X-D     841   851   852   854   852 881 858     858  
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 1063 810 842 818 846 861 709 842 859 854 853 848 850   839 846  
MP2=FULL   809     846 862 858 841 859 853   850 854     850  
MP3         847   719                    
MP3=FULL         847   860                    
MP4         853                        
B2PLYP         846         856     850     848  
B2PLYP=FULLultrafine         851                        
Configuration interaction CID         851     849                  
CISD   671     851                        
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   816     846 862 858 843 863 856   852 854     851  
QCISD(T)         845     841                  
Coupled Cluster CCD         847     843       852          
CCSD         847         856     854     851  
CCSD=FULL         847               858        
CCSD(T)         845 861   841                  
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 819 861 817 856 814 811
density functional B3LYP 818 843 813 835 817 818
Moller Plesset perturbation MP2 819 837 816 831 821 817
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.