return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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

20 10 26 10 44
Name Species   Species Name
Germanium atom Ge GeH+ Germaniun monohyrdide cation

Bonding changes

Bond type H-Ge gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 851
G3 830
G3B3 830
G4 830
CBS-Q 837

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 1096 778 776 761 775 787 785 781 787 791   787 784 788 790 784 788 790 789
density functional LSDA 1652   804 804 806 815 812 808 815 820     808 812   806 812    
BLYP 1201 862 841 844 843 852 847 843 847 854   849 844 848   841 848    
B1B95 1151   834 829 835 835 841 838 842 847   843 838 843   837 843    
B3LYP 1174 851 836 833 836 846 843 838 842 849   844 839 844 845 837 844 845  
B3LYPultrafine   851     836 846 843 838       844 839 844   837 844    
B3PW91 1157 838 825 822 826 835 833 830 834 839   834 830 835   829 835    
mPW1PW91 1149 832 820 816 821 831 828 825 829 834   830 826 830   825 830    
M06-2X 1129 834 831 802 816 826 824 823 827 827 828 832 820 830   820 830    
PBEPBE 9870 839 822 823 823 832 829 826 829 835   831 827 830   824 830    
PBEPBEultrafine   839     823 832 828 825       831 826 831   824 830    
PBE1PBE 1146   816 812 817 817 824 820 824 830   826 822 826   821 826    
HSEh1PBE 1670 830 818 815 819 829 826 823 827 832   828 824 828   823 828    
TPSSh 1609 844 830 830 832 842 840 837 841 846   843 839 842 843 838 842 843  
wB97X-D 1168 856 848 842 849 859 857 855 859 863   860 855 862 862 854 862 862  
B97D3                     861                
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 1148 827 793 809 794 820 817 800 824 823   820 820 828 831 822 831 837  
MP2=FULL 1149 827 794 812 793 821 818 795 821 825   822 822 835 843 825 843 856  
MP3         798   993                        
MP3=FULL         929   951                        
MP4   849     802       835         838          
B2PLYP     823   823 838 835 827 837 840   836 833 838   832 839    
B2PLYP=FULL     823   822 838 835 825 836 841   837 834 840   833 843    
B2PLYP=FULLultrafine     823     838 835 825 836 841   837       833      
Configuration interaction CID   848 802 830 801     808                      
CISD   849 803 832 802     809                      
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   853 806 835 805 830 828 812 837 836   835 835 842   836 845    
QCISD(T)         805     812       836 836 841   837 844    
QCISD(T)=FULL         806   830           838 847 854 839 855 864  
Coupled Cluster CCD   851 805 833 804 830 827 811 837 835   834 834 842   836 844    
CCSD         805         836   835 835 842 845 837 845 850  
CCSD=FULL         805         838   837 837 848 855 839 856 865  
CCSD(T)         805 831   812       836 836 841 844 837 844 849  
CCSD(T)=FULL         806             838 838 847 854 840 855 864  
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 740   746   746 748     789
density functional B3LYP 808   813   814 813     846
PBEPBE                 833
wB97X-D 812   817   814 816      
Moller Plesset perturbation MP2 791   797   799 800     825
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.