National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
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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) TZVP 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   801   794   792 801 794     794  
B97D3   806     784       789             790  
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 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) TZVP 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) 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 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.