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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G2 838
G3B3 890
G4 889
CBS-Q 824

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 1096 778 776 761 775 787 785 781 787 791   787 949 784 788 790 784 788 790
density functional LSDA 1652   804 804 806 815 812 808 815 820       808 812   806 812  
BLYP 1201 862 841 844 951 852 847 843 847 854       843 848        
B1B95 1184   822 814 817 817 824 825 829 831       826 831   825 831  
B3LYP 1660 851 836 833 836 846 843 838 842 849   844 952 839 844 845 837 844 845
B3LYPultrafine         836                         945  
B3PW91 1653 838 825 822 826 835 833 830 834 839       830 835        
mPW1PW91 1149 832 820 816 821 830 828 825 829 834       826 830   825 830  
M06-2X     941                                
PBEPBE 1625 839 822 823 823 832 828 826 829 835     951 826 831   824 830  
PBE1PBE         816                            
TPSSh         956   960     967         958        
wB97X-D     949   949   953   952     954   6298 951     949  
B97D3                     960                
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   827 793 809 931 819 817 934 824 823   820 950 820 828 831 822 831 837
MP2=FULL   827 794 812 793 821 818 795 821 825       822 835 843 825 962 856
MP3         798   993                        
MP3=FULL         929   951                        
MP4   849     802       835           838        
B2PLYP                             946        
Configuration interaction CID   848 802 830 801     808                      
CISD   849 803 832 802     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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   853 806 835 805 830 828 812 837 836       835 842   836 845  
QCISD(T)         805                 836 841        
Coupled Cluster CCD   851 805 833 804 829 827 811 837 835       834 842   836 844  
CCSD         805                 835 842        
CCSD(T)         805 831               836 841 844 837 844 848
CCSD(T)=FULL         57601                 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 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         740   746   746 748
density functional B3LYP         808   813   814 813
Moller Plesset perturbation MP2         791   797   799 800
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.