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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G2 750
G3 871
G3B3 873
G3MP2  
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 806 847 812 834 859 838 852 861 862 859 852 860 862 853 860 862 843
ROHF   806 847 812 854 859 867 852 861     852 860 862 853 860 862  
density functional LSDA 1159 636 851 841 858 860 858 857 860 862   855 860   854 861    
SVWN   833     858   858       859              
BLYP 1180 870 891 874 895 898 895 893 898 901   892 899          
B1B95 1163 1062 884 865 889 893 891 887 893 895   888 895     894    
B3LYP 1177 867 892 796 897 901 899 810 901 904 900 809 902 904 807 902 905 904
B3LYPultrafine         897                     902    
B3PW91 1162 850 874 857 881 884 883 880 886 888   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   843           879          
TPSSh         887   889     895     894          
wB97X-D     895   906   908   910   910 908 912     912    
B97D3   880     905       907             909    
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 839 872 844 822 895 804 821 899 891 893 883 894   818 895    
MP2=FULL 1182 840 872 845 878 896 895 877 899 892   884 899     901   820
ROMP2 1083 473 703 722 713 686 684 706 672 652   663 625   656      
MP3         882                          
MP3=FULL         882   902                      
MP4   849     814       908                  
B2PLYP         816                          
Configuration interaction CID   846 876 851 881     880                    
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   849 877 854 882 902 826 811 907 897   812 900          
QCISD(T)         881             890 898   887 897    
Coupled Cluster CCD   849 878 854 813 903 828 812 909 900   814 818   890 903    
CCSD         882                          
CCSD(T)                       890 898 902 887 897   900
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 795 814 793 808 802 798
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.