National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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 PM3  
composite G2 8.873
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 3.857   7.776 7.397 7.704 7.704 7.705 7.707 7.707 7.607   7.641 7.623 7.595 7.599 7.604 7.602 7.603 6.876
ROHF 3.237 7.534 7.702 7.484 7.606 7.606 7.610 7.627 7.627 6.809     7.548 7.551 7.564 7.543 7.561 7.568  
density functional LSDA 6.224 9.731 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  
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 8.695 8.744 8.744   8.755 8.755 8.698     8.606 8.697 8.625 8.698 8.705 8.626  
B3LYP 5.140 8.834 8.894 8.770 8.797 8.797 8.825 8.844 8.844 8.761   8.797 8.740 8.784 8.793 8.769 8.796 8.798  
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     8.702   8.768           8.540                
PBEPBE 5.260 8.883 8.925 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   9.126   9.134   9.172     9.094 10.127 9.043     9.041    
B97D3   9.102     8.674   8.691   8.730   8.648 8.646   8.626     8.621   8.617
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 3.618 7.914 8.320 7.878 7.805 8.224 8.244 7.976 8.284 8.663   8.283 8.276 8.552   8.555 8.871    
MP2=FULL 3.603 8.351 8.330 8.318 8.396 8.396 8.252 8.285 8.285 8.563     8.465 8.706     8.652    
ROMP2 5.480   12.092 10.056 11.943 11.943 11.987 12.116 12.116 13.086     12.164 13.319 6.803 12.363 6.782 6.802  
MP3         8.298                            
MP3=FULL         8.183   8.200                        
MP4   8.283     8.409       8.002         8.602          
B2PLYP         8.663                 8.746          
B2PLYP=FULLultrafine         8.633               8.572 8.694     8.712    
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   8.098 8.414 8.100 8.338 8.338 8.351 8.373 8.373 8.550     8.367 8.573          
QCISD(T)         8.428               8.471 8.757   8.590 8.807    
Coupled Cluster CCD   8.120 8.229 8.101 8.135 8.135 8.153 8.187 8.187 8.422     8.292 8.454   8.385      
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 7.408 7.665 7.329 7.616 7.649       6.903
density functional B3LYP 8.740 8.736 8.668 8.679 8.939 8.770     8.619
PBEPBE                 8.783
Moller Plesset perturbation MP2 8.235 8.416 8.247 8.428 8.410 8.296     8.863
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.