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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Sodium atom Na NaH+ sodium hydride cation

Bonding changes

Bond type H-Na gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 838
G3 831
G3B3 831
G4 827
CBS-Q 822

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 cc-pV(T+d)Z
hartree fock HF   835 836 832 821 834 834 837   834 837   839   837     839
ROHF   835 836 832 833 834 833 837 838   837 836 839 840 837 839 840  
density functional LSDA 1340     753 755     754     754         758    
SVWN   759     755 756 756 754 755 756 754 757 757   758 758    
BLYP   795 797 795 796 797 797 796     797 798 798          
B1B95                     814              
B3LYP   800 801 799 800 801 801 800   800 801   803   803      
B3LYPultrafine                       802 803   803 803    
B3PW91   818 820 815 816 817 817 817   817 818 818 820          
mPW1PW91   818     818 818 818 820     818 819 820     820   820
M06-2X   827 811 810 811 811 811 812 813 811 815 814 816   815 817    
PBEPBE                     802     803     804 803
PBEPBEultrafine                       803 803   804 803    
PBE1PBE 1437 812 809 807 808 808 809 810 811 810 810 811 812   812 812    
HSEh1PBE 1433 808 809 808 809 810   810 811 810 810 811 813   812 813    
TPSSh         817   818     818     821          
wB97X-D     851   841   841   845   846 841 846     847    
B97D3   850     853       860             861    
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 cc-pV(T+d)Z
Moller Plesset perturbation HF MP2   784 829 888 826 834 847 807   838 873 828   875 840   810 835
MP2=FULL 1529 834 834 832 831 832 832 832   829 834 835 836   837 838    
HF ROMP2 1535 838 836 832 833 834 834 837 838 834 837 836 839   837      
HF MP3                                    
MP3=FULL         831   831                      
HF MP4   835     833       838   837 836 839   837 839    
MP4=FULL   834     831       832     835 835   837 837    
Configuration interaction HF CID   835 836 832 833     837                    
HF CISD   835 836 832 833     837                    
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 cc-pV(T+d)Z
Quadratic configuration interaction HF QCISD   835 836 832 833 834 834 837 838 834 837 836     837 839   838
HF QCISD(T)         833           837 836 839   837 839    
Coupled Cluster HF CCD   835 836 832 833 834 834 837 838 834 837   839   837 839    
HF CCSD         833           837 836 839 839 837 839 840  
CCSD=FULL         831           834 835 835 836 837 837 842  
HF CCSD(T)         833           837     839     840 838
CCSD(T)=FULL         831           834 835 835 836 837 837 842  
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 cc-pV(T+d)Z

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 834 835 836 837 837 858
density functional B3LYP 827 829 829 830 831 799
Moller Plesset perturbation MP2           892
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.