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XVII.C.1.

Calculated Ionization Energy for PO2 (Phosphorus dioxide)

Experimental Ionization Energy is 11.9 ± 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  
PM6  
composite G2 10.676
G4 10.828

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
hartree fock HF 8.075 11.222 10.576 11.515 10.644 10.644 10.756 10.635 10.635 10.474 10.676 10.493 10.602 10.664 10.670 10.667
ROHF 7.580 10.841 10.386 11.117 10.474 10.474 10.590 10.468 10.468 10.310   10.294 10.430   10.477 10.497
density functional LSDA 7.792 11.144 10.916 11.530 11.117 11.117 11.319 11.166 11.166 10.970   10.906 11.153   11.198  
SVWN   11.144     11.117   11.319                  
BLYP 7.264 10.482 10.242 10.899 10.482 10.482 10.716 10.529 10.529 10.319   10.263 10.517      
B1B95 7.911 6.413 10.723 11.475 10.725 10.860 11.025 10.894 10.894 10.687   10.685 10.703   10.779  
B3LYP 7.839 10.992 10.666 11.364 10.854 10.854 11.049 10.882 10.882 10.683 10.929 10.649 10.861   10.944 10.944
B3LYPultrafine         10.854                      
B3PW91 7.903 11.046 10.716 11.379 10.861 10.861 11.017 10.886 10.886 10.699   10.680 10.845      
mPW1PW91 8.040 11.060 10.749 11.430 10.854 10.854 11.011 10.875 10.910 10.725   10.668 10.829      
M06-2X         10.866                      
PBEPBE 7.374 10.618 10.375 11.002 10.569 10.569 10.769 10.608 10.608 10.416   10.374 10.580      
PBE1PBE         10.840                      
HSEh1PBE         10.838                      
TPSSh             10.912                  
Moller Plesset perturbation MP2 5.376 9.599 9.493 10.003 10.029 10.029 10.234 9.993 9.993 10.084 10.094 9.750 10.226   10.215  
MP2=FULL   9.594 9.498 9.995 10.032 10.032 10.237 9.998 9.998     9.751 10.213      
MP3         10.495                      
MP3=FULL         10.497                      
MP4         9.884               10.154      
B2PLYP         10.489               10.559      
Configuration interaction CID   10.482 10.126   10.472     10.436                
CISD   10.441 10.083   10.447     10.412                
Quadratic configuration interaction QCISD   10.187 9.934   10.321 10.321 10.514 10.289       10.100 10.547      
QCISD(T)         10.220                      
Coupled Cluster CCD   10.324 9.997 10.707 10.397 10.397 10.581 10.360       10.166        
CCSD         10.377                      
CCSD(T)                         10.477      

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 11.584 10.687 11.454 10.655 11.793 11.628
density functional B3LYP 11.550 10.942 11.426 10.926 11.619 11.465
Moller Plesset perturbation MP2 10.104 10.069 9.992 10.068 10.174 10.126
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.