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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
germylene GeH2 GeH3+ germyl cation

Bonding changes

Bond type H-Ge changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 765
G3 751
G3B3 752
G4 753
CBS-Q 762

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 aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 1083 802 799 793 798 816 815 801 812 819 812 810 806 811 812 808 811 812 811
ROHF   802 799 793 798 816 796 801 812       806 811 812 808 811 812  
density functional LSDA 5294   744 761 745 760 758 744 750 760   749 747 751   745 751    
BLYP 5273 794 765 780 767 783 779 762 770 781 771 770 766 771   763 771    
B1B95 1083   766 774 762 762 777 765 773 779 787 785 770 775   770 775    
B3LYP 1063 796 772 784 773 790 787 771 779 789 780 778 775 780 781 773 780 781  
B3LYPultrafine   797     773 790 787 771   789 780 778 775 780   773 780    
B3PW91 1062 802 780 792 782 798 796 782 789 798 790 788 785 790   785 790    
mPW1PW91 1062 802 781 792 783 799 797 782 791 800 791 790 787 791   787 791    
M06-2X 1043 797 776 784 779 796 794 780 790 797   787 785 789   786 789    
PBEPBE 5346 795 768 784 771 787 784 768 776 786 776 775 772 777   771 777    
PBEPBEultrafine   795     771 787 784 768   787 776 775 773 777   771 777    
PBE1PBE 1062   778 789 780 780 794 779 788 797 788 787 784 788   784 788    
HSEh1PBE 1061 798 776 787 777 793 791 776 785 794 785 783 781 785   780 785    
TPSSh 1071 812 789 798 788 804 803 788 796 806 797 796 793 797 798 793 797 799  
wB97X-D 1065 807 784 796 787 803 801 786 794 802 795 792 6124 794 795 790 794 795  
B97D3 1069 806 783 793 784 799 797 781 789 800 790 789 786 790 792 784 790 792  
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 aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1094 812 784 801 782 809 807 785 804 808 798 804 802 806 805 800 806 809  
MP2=FULL 1095 812 784 802 781 810 809 781 803 809 795 804 803 782 824 803 817 802  
ROMP2 1094   784 801 782 809 807 785 804 808     802 806   800      
MP3         777   841                        
MP3=FULL         777   805                        
MP4   812     774       797     798 797 800   794 801    
MP4=FULL   813     774       798       799 807   797 812    
B2PLYP 1072 801 777 789 776 796 794 776 788 796 786 787 784 788   782 759    
B2PLYP=FULL 1073 801 777 790 776 797 795 775 787 796 785 787 785 790   783 792    
Configuration interaction CID   812 780 801 777     780     797   800 808          
CISD   811 779 800 776     780     796   800 808          
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 aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   810 776 799 773 800 799 776 797 802 793 798 796 802   794 803    
QCISD(T)         772     775     790 796 795 799   792 799    
QCISD(T)=FULL         772   801       789   797 805 815 795 809 825  
Coupled Cluster CCD   811 777 800 774 801 800 777 798 803 794 799 797 803   795 804    
CCSD         773         802 793 798 796 802 804 794 803 808  
CCSD=FULL         774         806 794 799 798 809 820 797 814 830  
CCSD(T)         772 799 798 775 795 800 790 796 795 799 800 792 799    
CCSD(T)=FULL         772           789 797 797 805   795 810    
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 aug-cc-pVQZ 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 774   774   778 770     811
density functional BLYP                 771
B1B95                 786
B3LYP 769   766   773 762     779
B3LYPultrafine                 779
B3PW91                 790
mPW1PW91                 791
M06-2X                 789
PBEPBE                 777
PBEPBEultrafine                 777
PBE1PBE                 788
HSEh1PBE                 785
TPSSh                 798
wB97X-D 778   776   779 771     793
B97D3                 791
Moller Plesset perturbation MP2 782   781   789 778     800
MP2=FULL                 802
B2PLYP                 786
B2PLYP=FULL                 787
Configuration interaction CID                 805
CISD                 804
Quadratic configuration interaction QCISD                 797
QCISD(T)                 794
QCISD(T)=FULL                 795
Coupled Cluster CCD                 798
CCSD                 797
CCSD=FULL                 800
CCSD(T)                 794
CCSD(T)=FULL                 796
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.