National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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
G3 750
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) 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 1083 802 799 793 798 816 815 801 812 819   810 810 806 811 812 808 811 812
density functional LSDA     744 761 745 760 758 744 750 760   749   747 751   745 751  
BLYP   794 765 780 766 783 779 762 770 781   770   766 771        
B1B95 1082   766 774 762 762 777 765 773 780   785   770 775   769 775  
B3LYP 1063 797 772 784 773 790 787 771 779 789   778 779 775 779 781 773 780 781
B3LYPultrafine         773                 775 780   773 780  
B3PW91 1062 802 780 792 782 798 796 782 789 799   788   785 790        
mPW1PW91 1062 802 781 793 783 799 798 782 791 800   790   787 791   787 791  
M06-2X 1046 792 773 783 778 795 794 780 790 796   787   785 789   785 790  
PBEPBE   795 768 784 770 787 784 768 775 787   775 777 772 776   771 776  
PBEPBEultrafine         771                 773 777   771 777  
PBE1PBE 1061   778 789 780 780 794 779 788 797   787   784 788   784 788  
HSEh1PBE 1061 798 776 787 777 793   776 785 794   783   781 785   780 785  
TPSSh   812 789 799 788 804 803 788   806       793 797   793 797  
wB97X-D     783   786   801   794     792   801 794     794  
B97D3   806     784   797   789   790       790     790  
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 1094 812 784 801 782 809 807 785 804 808   804 800 802 806 805 800 806 809
MP2=FULL 1095 812 784 802 781 810 809 781 803 809   804   803   824 803 817  
MP3         777   841                        
MP3=FULL         777   805                        
MP4   812     774       797     798   797 800   794 801  
MP4=FULL   813     774       798         799 807   797 812  
B2PLYP 1072 801 777 789 776 796 794 776 788 796   787   784 788   782    
B2PLYP=FULL 1073 801 777 790 776 797 795 775 787 796   787   785 790   783 792  
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) 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   810 776 799 773 800 799 776 797 802   798   796 802   794 803  
QCISD(T)         772             796   795 799   792 799  
Coupled Cluster CCD   811 777 800 774 801 800 777 798 803   799   797 803   795 804  
CCSD         773             798   796 802 804 794 803 808
CCSD=FULL         774             799   798 809 820 797 814 830
CCSD(T)         772             796   795 799 800 792 799  
CCSD(T)=FULL         772             797   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) 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         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.