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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Silicon atom Si SiH+ silicon monohydride cation

Bonding changes

Bond type H-Si gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 837
G3 835
G3B3 836
G3MP2 842
G4 836
CBS-Q 838

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 1360 895 944 898 948 953 950 945 953 958   953 958 952 956 956 948 953 956  
density functional LSDA 1324 1078 909 890 914 917 913 911 915 918   914   915 915 916 910 914 916  
BLYP 1365 921 834 923 950 953 946 946 951 954   950   950 953   942 949    
B1B95 1345   942 916 947 950 947 831 950 953   950   948 952 952 944 949 952  
B3LYP 1355 914 945 917 949 952 948 946 951 955   951 955 950 953 954 944 950 953  
B3LYPultrafine   801     837 952 948 946       951   836 953   944 950    
B3PW91 1350 787 816 917 948 951 948 946 951 954   951   949 953   946 951    
mPW1PW91 1348 781 812 914 947 950 947 944 950 953   950   949 952   945 950    
M06-2X 1341 906 943 907 945 949 945 941 845 950   947   947 852   942 946    
PBEPBE 1356 911 810 915 815 943 816 815 820 946   942 945 942 944 824 814 942 944  
PBEPBEultrafine   785     815 943 816 815       942   815 822   937 822    
PBE1PBE 1348   937 909 942 942 942 813 945 948   945   944 947   940 945    
HSEh1PBE 1348 906 937 910 814 946 942 940 945 949   818   944 948   940 946    
TPSSh         827   830     959         837          
wB97X-D     829   947   947   950     950   988 952     950    
B97D3   929     847   959   962   963       965     962    
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 1390 920 947 923 951 971 968 947 976 951   968 957 960 955 953 953 952 952  
MP2=FULL 1393 920 947 923 951 972 969 947 976 951   969   961 958 957 955 959 959  
MP3         952   968         969   960 834          
MP3=FULL         819   842                          
MP4   931     952       979     968   959 947   951 944    
MP4=FULL   931     952       980         960 951   953 952    
B2PLYP 1364 914 945 917 949 957 838 830 958 952   839   952 952   945 949    
B2PLYP=FULL 1365 914 945 917 949 839 954 945 958 952   839   952 953   946 843    
Configuration interaction CID   809 940 929 944     942                        
CISD   928 940 931 945     943                        
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   924 932 927 937 958 956 935 965 928   952   942 934   936 931    
QCISD(T)         932     931       844   937 926   931 923    
QCISD(TQ)         929   948             933 922 922 832 919 921  
Coupled Cluster CCD   922 932 925 936 957 956 934 965 929   952   942 935   936 932    
CCSD         826         928   952   942 934 934 936 931 933  
CCSD=FULL         938         836   955   943 940 850 834 941 853  
CCSD(T)         932 954   931       948   937 839 925 931 923 925 841
CCSD(T)=FULL         933             949   835 931 931 933 932 850  
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         883 936 900 950 882 904
density functional B3LYP         902 937 920 953 901 924
Moller Plesset perturbation MP2         911 931 926 943 910 930
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.