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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Gallium atom Ga GaH+ Gallium monohydride cation

Bonding changes

Bond type H-Ga gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 774
G3 756
G3B3 758
G4 755
CBS-Q 763

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 1445 808 778 788 782 791 790 786 791 797   791 792 788 791 792 788 791 792
ROHF   791 765 771 772 781 771 773 779     779   775 780 781 775 780 781
density functional LSDA 1550   730 751 736 744 743 738 741 749   742   738 742   738 742  
BLYP 1628 814 767 789 773 781 779 773 776 784   779   774 777        
B1B95 1019   770 786 775 775 782 777 780 788   782   778 781     781  
B3LYP 1029 809 766 785 772 780 779 773 777 784   779 780 775 778 780 774 778 780
B3LYPultrafine         772                 775 778   774 778  
B3PW91 1021 813 769 789 776 784 783 778 782 789   783   779 782        
mPW1PW91 1004 810 768 788 776 784 783 777 781 789   783   779 781   779 782  
M06-2X 961 803 768 771 771 779 778 773 777 781   779   774 780   773 780  
PBEPBE 1596 806 761 784 768 776 775 769 772 781   774 776 771 773   770 773  
PBEPBEultrafine         768                 771 773   770 773  
PBE1PBE 975   763 782 771 771 778 773 777 785   778   775 777   774 777  
HSEh1PBE 1003 805 764 782 769 778 777 771 775 783   776   773 775   772 775  
TPSSh                   804                  
wB97X-D     766   770   777   776     777   5910 776     776  
B97D3                     791                
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 1475 811 757 790 765 783 783 767 784 787   779 778 781 785 781 782 790 787
MP2=FULL 1478 811 757 791 762 782 781 759 777 784   780   782 794 791 785 803 806
ROMP2 1474   753 784 760 780 779 762 780 783   775   777 782   779    
MP3         759   776                        
MP4   813     758       778     775   775 781   778 786  
MP4=FULL   813     755       772         777 789   781 798  
Configuration interaction CID   815 755 794 759     763                      
CISD   819 758 798 763     767                      
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   819 758 798 763 779 778 767 782 786   780   780 787   782 791  
QCISD(T)         762             779   779 784   781 789  
Coupled Cluster CCD   815 754 794 759 776 775 763 779 784   777   777 784   779 789  
CCSD         763             780   780 787 785 782 791 791
CCSD=FULL         761             782   781 794 794 785 802 806
CCSD(T)         762             779   779 785 782 781 789 788
CCSD(T)=FULL         760             780   781 792 791 784 800 803
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         790   792   772 766
density functional B3LYP         779   781   774 766
Moller Plesset perturbation MP2         772   774   777 772
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.