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Calculated Ionization Energy for PO (Phosphorus monoxide)

Experimental Ionization Energy is 8.39 ± 0.01 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 8.392
G3 8.485
G3B3 8.766
G4 8.539
CBS-Q 8.386

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 5.991 9.069 7.979 9.530 7.987 7.980 8.143 7.983 7.983 8.006   8.138 8.116 8.065 8.112 8.134 8.253 8.177 8.153
density functional LSDA 4.468 5.511 8.620 8.670 7.280 8.783 8.985 7.292 8.829 8.768       8.805 8.907   9.028 7.303  
BLYP 4.995 8.272 7.990 8.642 8.167 8.167 8.399 8.216 8.216 8.155       8.174 8.295        
B1B95 5.341   8.160 8.893 8.287 8.287 8.462 8.309 8.309 8.268       8.389 8.374   8.508 8.441  
B3LYP 5.341 8.616 8.270 8.986 8.423 8.423 8.626 8.454 8.454 8.407   8.589 8.549 8.445 8.535 8.565 8.674 8.610 8.591
B3LYPultrafine         8.423                            
B3PW91 5.444 8.705 8.352 9.046 8.477 8.477 8.649 8.503 8.503 8.466       8.516 8.579        
mPW1PW91 5.458 8.724 8.357 9.073 8.485 8.485 8.659 8.511 8.511 8.475       8.521 8.583        
M06-2X     8.201   8.281                            
PBEPBE 5.150 8.450 8.160 8.801 8.319 8.319 8.524 8.360 8.360 8.313     8.453 8.340 8.435        
PBE1PBE         8.450                            
HSEh1PBE   8.678     8.444   8.622               8.547        
TPSSh         8.446   8.618     8.441         8.554        
wB97X-D     8.274   8.393   8.564   8.421     8.529   8.564 8.474     8.533  
B97D3   8.474     8.296   8.479   8.338   8.441       8.399     8.469  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 3.121 5.875 7.165 7.670 7.370 7.370 7.651 7.412 7.412 7.870   7.573 8.048 7.687 8.001 8.120 8.035 8.127 8.169
MP2=FULL 3.079 5.865 7.327 6.325 7.367 7.367 7.647 7.412 7.412 7.866         7.996 8.112     8.159
MP3         7.778                            
MP3=FULL         7.774                            
MP4   4.743                         7.955        
B2PLYP         8.084                   8.294        
Configuration interaction CID   7.930 7.623 8.328 7.758     7.800                      
CISD   7.882 7.601 8.296 7.719     7.769                      
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   7.830 7.508 8.225 7.769 7.769 7.964 7.766 7.766 8.105       7.884 8.236        
QCISD(T)         7.736                 7.847 8.208   8.210 8.337  
Coupled Cluster CCD   7.137 7.572 8.233 7.677 7.677 7.935 7.725 7.725 8.117       7.866 8.250   8.054 8.362  
CCSD         7.817                            
CCSD(T)                             8.216     8.344  
CCSD(T)=FULL         7.725                            
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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         9.704 8.176 9.515 8.131 9.606 9.353
density functional B3LYP         9.220 8.590 9.053 8.543 9.118 8.960
Moller Plesset perturbation MP2         6.215       7.601  
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.