National Institute of Standards and Technology
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 PS (phosphorus sulfide)

Experimental Ionization Energy is 9 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 7.772
G3 7.908
G3B3 7.947
G4 7.934
CBS-Q 7.918

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 4.503 9.294 7.923 9.197 7.957 7.957 7.959   7.894 7.750 7.865 7.851 7.761 7.734 7.878 7.776 7.740
density functional LSDA 5.089 2.424 8.514 8.907 8.504 8.504 8.527 8.496 8.496 8.425   8.455 8.463   8.510 8.469  
SVWN   8.976     8.504   8.527       8.493            
BLYP 4.451 8.302 7.847 8.255 7.865 7.865 7.913 7.887 7.887 7.790   7.794 7.824        
B1B95 4.735 2.406 8.023 8.566 8.006 8.025 8.042 8.018 8.018 7.922   7.971 7.921        
B3LYP 4.828 8.658 8.126 8.608 8.134 8.134 8.164 8.131 8.131 8.042 8.108 8.066 8.067 8.058 8.132 8.084 8.065
B3LYPultrafine         8.134                        
B3PW91 4.947 8.772 8.236 8.681 8.205 8.205 8.213 8.176 8.176 8.110   8.163 8.127        
mPW1PW91 4.970 8.767 8.241 8.711 8.186 8.186 8.197 8.162 8.190 8.116   8.139 8.105        
M06-2X     -86.909   8.059                        
PBEPBE 4.633 8.507 8.047 8.436 8.044 8.044 8.072 8.049 8.049 7.968   7.988 7.991        
PBE1PBE         8.190                        
HSEh1PBE   8.750     8.180   8.192           8.102        
TPSSh         8.165   8.175     8.078     8.096        
wB97X-D     8.197   8.170       8.134       8.069     8.076  
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 2.703 6.667 7.029 6.607 6.974 6.961 6.977 7.002 6.985 7.550 7.040 7.084 7.377 7.495 7.284 7.434 7.519
MP2=FULL 2.686 6.653 7.201 7.293 6.954 6.954 6.969 6.978 6.978 7.524   7.080 7.564 7.487     7.637
MP3         7.239                        
MP3=FULL         7.399                        
MP4         6.952       7.234       7.446        
B2PLYP         7.788               7.862        
Configuration interaction CID   7.731 7.407 7.942 7.351     7.346                  
CISD     7.425 7.963 7.404     7.431                  
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   7.942 7.462 7.845 7.455 7.450 7.469 7.443 7.435 7.784   7.554 7.813        
QCISD(T)                       7.505 7.796   7.702 7.864  
Coupled Cluster CCD     7.359 7.816 7.235 7.396 7.408 7.242 7.369 7.712   7.334 7.752   7.681 7.809  
CCSD         7.480                        
CCSD(T)                       7.504 7.766   7.669 7.861  
CCSD(T)=FULL         7.392                        
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 9.335 7.991 9.250 7.907 9.421 9.233
density functional B3LYP 8.696 8.174 8.610 8.100 8.750 8.622
Moller Plesset perturbation MP2 6.702 7.090 6.635 7.073 6.800 6.611
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.