National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

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
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) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1083 802 799 793 798 816 815 801 812 819 806 811 812 808 811 812
density functional LSDA   744 744 761 745 760 758 744 750 760 747 751   745 751  
BLYP   794 765 780 766 783 779 762 770 781 766 771        
B1B95 1082 766 766 774 762 762 777 765 773 780 770 775   769 775  
B3LYP 1063 797 772 784 773 790 787 771 779 789 775 779 781 773 780 781
B3LYPultrafine         773                   780  
B3PW91 1062 802 780 792 782 798 796 782 789 799 785 790        
mPW1PW91 1062 802 781 793 783 799 798 782 791 800 787 791   787 791  
M06-2X     778                          
PBEPBE   795 768 784 770 787 784 768 775 787 772 776   771 776  
TPSSh         788   803     806   797        
wB97X-D     783   786       794     794     794  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1094 812 784 801 782 809 807 785 804 808 802   805 800   809
MP2=FULL 1095 812 784 802 781 810 809 781 803 809 803   824 803 817  
MP3         777                      
MP3=FULL         777   805                  
MP4   812     774       797     800        
B2PLYP                       788        
Configuration interaction CID   812 780 801 777     780                
CISD   811 779 800 776     780                
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   810 776 799 773 800 799 776 797 802 796 802   794 803  
QCISD(T)         772           795 799        
Coupled Cluster CCD   811 777 800 774 801 800 777 798 803 797 803   795 804  
CCSD         773           796 802        
CCSD(T)         772           795 799 800 792 799  
CCSD(T)=FULL         772           797 805   795 809  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 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 774   774   778 770
density functional B3LYP 769   766   773 762
Moller Plesset perturbation MP2 782   781   789 778
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.