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XVII.C.1.

Calculated Ionization Energy for Si (Silicon atom)

Experimental Ionization Energy is 8.15169 eV
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.
Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G1 8.096
G2MP2 8.031
G2 8.098
G3 8.127
G3B3 8.129
G3MP2 8.073
CBS-Q 8.068
Ionization Energies in eV
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
hartree fock HF 3.715 7.682 7.678 7.657 7.633 7.633 7.633 7.636 7.636 7.639 7.632 7.643 7.641 7.637 7.651 7.640 7.636
ROHF   7.921 7.848   7.823 7.823 7.857 7.777       7.811 7.851        
density functional LSDA 4.962 6.973 8.678 8.666 8.639 8.639 8.673 8.671 8.671 8.665   8.666 8.675   8.684    
BLYP 4.253 7.958 7.938 7.942 7.907 7.907 7.931 7.891 7.936 7.934   7.908 7.885        
B1B95 4.438 6.585 8.069 8.039 8.037 8.033 8.045 8.034 8.034 8.036   8.034 8.031   8.054    
B3LYP 4.443 8.141 8.143 8.121 8.106 8.106 8.122 8.111 8.111 8.113 8.115 8.113 8.113 8.114 8.134 8.118 8.114
B3LYPultrafine         8.106                        
B3PW91 4.591 8.289 8.289 8.254 8.244 8.244 8.250 8.247 8.247 8.249   8.253 8.246        
mPW1PW91 4.573 8.259 8.276 8.248 8.221 8.221 8.229 8.225 8.240 8.242   8.226 8.222   8.252    
PBEPBE 4.483 8.215 8.218 8.198 8.190 8.190 8.205 8.194 8.194 8.196   8.191 8.192   8.211 8.199  
Moller Plesset perturbation MP2FC 3.503 7.592 7.830 7.569 7.791 7.791 7.792 7.801 7.801 8.017 7.871 7.920 8.042   7.962 8.051  
MP2FU   7.590     7.786 7.786 7.787 7.798 7.798     7.919     7.961    
MP3         7.803                        
MP4   7.504     7.794               8.122        
Configuration interaction CID         7.766     7.779                  
CISD   7.486     7.766                        
Quadratic configuration interaction QCISD   7.487   7.468 7.772 7.772 7.775 7.787       7.939 8.070        
QCISD(T)         7.779             7.948 8.107        
Coupled Cluster CCD   7.488 7.809 7.467 7.772 7.772 7.774 7.785       7.940 8.071        
CCSD         7.772             7.939 8.070        
CCSD(T)         7.779             7.949 8.107   8.008 8.117  
CCSD(T)=FULL         7.773             7.945 8.100   8.004 8.110  
Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 7.781 7.756 7.658 7.634 8.032 7.645
density functional B3LYP 8.212 8.201 8.074 8.064 8.466 8.093
Moller Plesset perturbation MP2FC 7.653 7.991 7.557 7.889 7.880 7.552
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.