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

Calculated Proton Affinity

Name Species   Species Name
silicon dihydride SiH2 SiH3+ Silyl cation

Bonding changes

Bond type H-Si changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 882
G3 871
G3B3 873
G4 877
CBS-Q 878

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 cc-pV(T+d)Z
hartree fock HF 1140 806 847 812 854 859 859 852 861 862 859 852 860 862 853 860 862 862
ROHF   806 847 812 854 859 867 852 861     852 860 862 853 860 862  
density functional LSDA 1025 556 771 769 858 780 776 774 779 780   772 776   854 861    
SVWN   764     776   776       859              
BLYP 1180 870 804 793 807 898 807 804 898 901   892 809          
B1B95 1163 1062 884 865 889 893 891 887 893 895   888 895     894    
B3LYP 1177 867 892 872 897 901 899 896 901 904 900 894 902 904 893 902 905 816
B3LYPultrafine         897                     902    
B3PW91 1162 850 810 801 881 884 883 813 886 888   880 887          
mPW1PW91 1158 846 871 852 877 880 879 876 881 884   876 883          
M06-2X     885   885                          
PBEPBE 1161 845 864 850 869 872 870 868 873 875   868 873          
PBE1PBE         873                          
HSEh1PBE   842     873               879          
TPSSh         887   889     895     894          
wB97X-D     895   906       910       912     912    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 1178 839 872 844 877 895 894 877 899 891 893 883 894   882 895    
MP2=FULL 1182 840 872 845 878 896 895 877 899 892   884 899     901   901
ROMP2 1083 473 703 722 713 686 684 706 672 652   663 625   656      
MP3         882                          
MP3=FULL         882   902                      
MP4   849     882       908                  
B2PLYP         894                          
Configuration interaction CID   846 876 851 815     815                    
CISD   846 875 851 880     879                    
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   849 877 854 882 902 901 881 907 897   890 900          
QCISD(T)         881             890 898   887 897    
Coupled Cluster CCD   849 878 854 883 903 902 882 909 900   892 902   890 903    
CCSD         882                          
CCSD(T)                       890 898 902 887 897   812
CCSD(T)=FULL         882                 907        
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 cc-pV(T+d)Z

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 811 855 811 849 799 813
density functional B3LYP 868 897 868 893 860 874
Moller Plesset perturbation MP2 843 873 844 869 833 847
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.