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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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   868 880 864 876 879 866 876 879
density functional LSDA 1022   815 803 821 824 817 812 816 827       817 819   811    
BLYP 1020 813 839 821 844 849 840 833 839 853       840 843   831    
B1B95 1027   838 821 844 826 846 840 846 856       845 849   840 849  
B3LYP 1023 811 841 820 847 852 846 839 846 857   844 854 845 850 853 839 849 852
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     831   833         845         840     840  
PBEPBE 1025 811 835 821 841 846 839 833 839 850     845 839 842   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  
B97D3                     866                
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 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   853 854 848 850   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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.