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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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1096 778 776 761 775 787 785 781 787 791 787 784 788 790 784 788 790
density functional LSDA 1652 804 804 804 806 815 812 808 815 820   808 812   806 812  
BLYP 1201 862 841 844 951 852 847 843 847 854   843 848        
B1B95 1184 822 822 814 817 817 824 825 829 831   826 831   825 831  
B3LYP 1660 851 836 833 836 846 843 838 842 849 844 839 844 845 837 844 845
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     -19511                            
PBEPBE 1625 839 822 823 823 832 828 826 829 835   826 831   824 830  
PBE1PBE         816                        
TPSSh         956   960     967     958        
wB97X-D     949   949   953   952   954 6298 951     949  
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
Moller Plesset perturbation MP2   827 793 809 931 819 817 934 824 823 820 820 828 831 822 831 837
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) TZVP 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) TZVP 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)
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.