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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

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 8.856
G3 8.915
G3B3 8.875
G4 8.962
CBS-Q 8.925

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 3.189   7.135 6.960 6.989 6.989 6.983 7.064 7.064 6.915 7.641 6.895 6.901 6.913 6.830 6.895 6.912
ROHF 3.237 6.984 7.029 6.859 6.887 6.887 6.881 6.961 7.627 6.809   6.797 6.795 7.564 6.738 7.561 7.568
density functional LSDA 6.224 14.296 9.767 9.598 9.618 9.618 9.631 9.718 9.718 9.509   9.492 9.552 9.611 9.510 9.549 9.611
SVWN   9.348     9.618           9.623            
BLYP 5.027 8.648 8.711 8.593 8.619 8.619 8.660 8.680 8.680 8.591   8.562 8.624        
B1B95 5.301 8.862 8.862 8.695 8.744 8.744   8.755 8.755 8.698   8.695 8.697 8.625 8.698 8.705 8.626
B3LYP 5.140 8.828 8.889 8.765 8.793 8.793 8.821 8.839 8.731 8.582 8.797 8.736 8.780 8.620 8.765 8.792 8.621
B3LYPultrafine         8.797                     8.796  
B3PW91 5.265 8.936 8.980 8.840 8.864 8.864 8.870 8.888 8.888 8.816   8.814 8.827        
mPW1PW91 5.206 8.904 8.946 8.811 8.835 8.835 8.844 8.859 8.859 8.785   8.781 8.794        
M06-2X     -75.418   8.768                        
PBEPBE 5.260 8.883 8.930 8.809 8.831 8.831 8.853 8.865 8.865 8.788   8.772 8.804 8.782     8.784
PBE1PBE         8.825                        
HSEh1PBE   8.843     8.811   8.821           8.627        
TPSSh         8.829   8.836     8.695     8.783        
wB97X-D     9.257   9.125       9.171       9.042     9.041  
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
Moller Plesset perturbation MP2 4.210 8.768 8.716 8.684 8.580 8.616 8.620 8.716 8.710 8.790 8.614 8.600 8.825   8.656 8.871  
MP2=FULL 4.206 8.760 8.731 8.678 8.618 8.618 8.634 8.718 8.718 8.835   8.611 8.862     8.914  
ROMP2 3.188 6.971 7.025 6.850 6.881 6.881 6.875 6.956 6.956 6.803   6.787 6.791 6.803 6.728 6.782 6.802
MP3         8.298                        
MP3=FULL         8.183   8.200                    
MP4   8.624     8.546       8.663       8.807        
B2PLYP         8.663               8.746        
Configuration interaction CID   8.021 8.152 7.998 8.059     8.104                  
CISD   8.005 8.205 7.988 8.117     8.155                  
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
Quadratic configuration interaction QCISD   8.098 8.410 8.093 8.272 8.272 8.275 8.369 8.369 8.582   8.220 8.612        
QCISD(T)         8.428             8.471 8.757   8.590 8.807  
Coupled Cluster CCD   8.117 8.228 8.098 8.131 8.131 8.149 8.185 8.185 8.430   8.308 8.463   8.402    
CCSD         8.336                        
CCSD(T)                       8.457 8.743   8.562 8.793  
CCSD(T)=FULL         8.415                        
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

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 6.951 6.866 6.879 6.854 8.089  
density functional B3LYP 8.735 8.732 8.664 8.676 8.939 8.765
Moller Plesset perturbation MP2 8.525 8.455 8.572 8.520 8.013 8.705
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.