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XVII.C.1.

Calculated Ionization Energy for SiP (Silicon monophosphide)

Experimental Ionization Energy is 9.1 ± 0.5 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
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 AM1  
PM3  
PM6  
composite G2 8.841
G3 8.864
G3B3 8.875
G4 8.890
CBS-Q 8.889

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 3.170   7.118 6.960 6.983 6.973 6.967 7.047 7.047 6.899 6.912 6.878 6.884 6.897 6.814 6.880 6.896
ROHF 3.237 6.984 7.029 6.859 6.887 6.887 6.881 6.961 6.961 6.809   6.797 6.795 6.810 6.738 6.791 6.809
density functional LSDA 5.993 9.731 9.768 9.598 9.618 9.618 9.631 9.718 9.718 9.569   9.537 9.610 9.611 9.525 9.601 9.611
SVWN   9.731     9.618   9.631                    
BLYP 5.094 8.638 8.675 8.534 8.540 8.540 8.573 8.647 8.647 8.496   8.461 8.536        
B1B95 5.301 8.840 8.840 8.647 8.680 8.680   8.729 8.729 8.614   8.601 8.611 8.625 8.568 8.609 8.626
B3LYP 5.140 8.763 8.777 8.644 8.637 8.637 8.658 8.731 8.731 8.582 8.629 8.553 8.609 8.620 8.548 8.609 8.621
B3LYPultrafine         8.637                        
B3PW91 5.265 8.906 8.902 8.755 8.743 8.743 8.744 8.809 8.809 8.677   8.663 8.687        
mPW1PW91 5.206 8.864 8.854 8.715 8.701 8.701 8.704 8.765 8.765 8.631   8.615 8.637        
M06-2X         8.602                        
PBEPBE 5.400 8.942 8.961 8.818 8.820 8.820 8.835 8.893 8.893 8.759   8.735 8.775 8.782     8.784
PBE1PBE         8.703                        
HSEh1PBE         8.689                        
TPSSh             8.768                    
Moller Plesset perturbation MP2 4.193 8.754 8.725 8.673 8.620 8.620 8.625 8.719 8.719 8.807 8.623 8.607 8.847   8.669 8.888  
MP2=FULL 4.189 8.758 8.741 8.677 8.636 8.636 8.641 8.727 8.727 8.858   8.625 8.882     8.939  
ROMP2 3.188 6.974 7.020 6.846 6.876 6.876 6.870 6.951 6.951 6.799   6.783 6.786 6.803 6.723 6.782 6.802
MP3         8.270                        
MP3=FULL         7.647   7.652                    
MP4   8.623     8.560       8.663       8.822        
B2PLYP         8.628               8.683        
Configuration interaction CID   8.093 8.104 8.010 7.987     8.073                  
CISD   8.091 8.144 8.014 8.024     8.109                  
Quadratic configuration interaction QCISD     8.381 8.232 8.268 8.268 8.272 8.354 8.354 8.412   8.226 8.445        
QCISD(T)         8.450             8.440 8.717   8.503 8.754  
Coupled Cluster CCD   8.276 8.285 8.201 8.176 8.176 8.180 8.266 8.266 8.326   8.130 8.357   8.176    
CCSD         8.223                        
CCSD(T)                       8.415 8.696   8.479    
CCSD(T)=FULL         8.436                        

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 6.949 6.849 6.878 6.838 8.108  
density functional B3LYP 8.564 8.484 8.497 8.438 8.939 8.699
Moller Plesset perturbation MP2 8.524 8.465 8.571 8.533 8.024 8.704
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.