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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 882
G3 871
G3B3 873
G3MP2 750
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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   859 862 852 860 862 853 860 862 862
ROHF   806 847 812 854 859 867 852 861     859   852 860 862 853 860 862  
density functional LSDA 1159 636 851 841 858 860 858 857 860 862   859   855 860   854 861    
BLYP 1180 870 891 874 895 898 895 893 898 901   897   892 899          
B1B95 1163   884 865 889 893 891 887 893 895   892   888 895     894    
B3LYP 1177 867 892 872 897 901 899 896 901 904   900 817 894 902 904 893 902 905 904
B3LYPultrafine         897   814         900   894 902   893 902    
B3PW91 1162 850 874 857 881 884 883 880 886 888   885   880 887          
mPW1PW91 1158 846 871 852 877 880 879 876 881 884   880   876 883   877 883    
M06-2X 1155 855 883 859 885 889 887 882 889 892   891   887 893   886 893    
PBEPBE 1161 845 798 850 869 872 870 868 873 875 806 872 875 868 873   867 804    
PBEPBEultrafine         869             872   799 873   866 873    
PBE1PBE 1158   867 848 873 873 874 871 877 879   876   871 878   871 878    
HSEh1PBE 1158 842 867 848 873 877 843 872 878 880   877   872 879   872 879    
TPSSh   802 883 861 887 891 889 886   895   892   825 894   889 894    
wB97X-D     895   906   908   910     910   908 912     912    
B97D3   880     905   905   907   910       909     909    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 1178 839 872 844 877 895 894 877 899 891   893 897 883 894 897 882 895 899  
MP2=FULL 1182 840 872 845 878 896 895 877 899 892   894   884 899 905 884 901 908 901
ROMP2 1179   872 845 878 895 895 877 899 892   893   883 895   882      
MP3         882   901         899   889 899          
MP3=FULL         882   902         901   818 904          
MP4   849     882       908     900   890 899   888 899    
MP4=FULL   850     883       908         892 904   891 906    
B2PLYP         816                              
B2PLYP=FULLultrafine         821                              
Configuration interaction CID   846 876 851 881     880             823          
CISD   846 875 851 880     879             822          
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   849 877 854 882 902 901 881 907 897   900   890 900   888 900    
QCISD(T)         881     881       899   890 898   887 897    
Coupled Cluster CCD   849 878 854 883 903 902 882 909 900   902   892 902   890 903    
CCSD         882             900   890 900 905 888 900 904  
CCSD=FULL         882             902   892 905 910 811 907 912  
CCSD(T)         881 901 900 881       900   890 898 902 887 897 901 900
CCSD(T)=FULL         -7727             901   891 902 907 889 904 909  
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 cc-pV(T+d)Z

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         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.