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Calculated Ionization Energy for PH4 (Phosphoranyl radical)

20 09 09 14 00
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
composite G2 5.852
G3 5.946
G3B3 5.903
G4 5.907
CBS-Q 5.910

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     5.035   4.945 4.907 4.927 4.977 4.917 4.923   4.950 4.985 4.975 4.979 4.996 4.985 4.983 4.985
density functional BLYP 2.782 5.703 5.782 5.682 5.784 5.755 5.824 5.886 5.856 5.776   5.857 5.817 5.873   5.906 5.893    
B1B95 2.535   5.731 5.508 5.688 5.508 5.698 5.744 5.711 5.685   5.721 5.713 5.748   5.758 5.762    
B3LYP 2.748 5.797 5.870 5.747 5.848 5.817 5.869 5.923 5.889 5.839   5.899 5.875 5.918 5.928 5.939 5.932 5.935  
B3LYPultrafine   5.796     5.847 5.816 5.868 5.922       5.897 5.874 5.917   5.938 5.931    
B3PW91 2.676 5.809 5.925 5.709 5.859 5.838 5.871 5.906 5.878 5.865   5.893 5.886 5.922   5.926 5.935    
mPW1PW91 2.614 5.775 5.890 5.675 5.825 5.803 5.839 5.882 5.851 5.831   5.864 5.856 5.894   5.898 5.910    
M06-2X 2.451 5.523 5.607 5.534 5.662 5.625 5.662 5.665 5.621 5.662   5.632 5.660 5.671   5.705 5.686    
PBEPBE 2.688 5.775 5.916 5.719 5.889 5.868 5.922 5.973 5.948 5.898   5.949 5.921 5.981   5.992 6.001    
PBEPBEultrafine   5.775     5.888 5.867 5.921 5.971       5.948 5.919 5.979   5.990 6.000    
PBE1PBE 2.518   5.866 5.650 5.808 5.808 5.821 5.865 5.833 5.814   5.845 5.837 5.878   5.880 5.893    
HSEh1PBE 2.542 5.748 5.866 5.661 5.812 5.789 5.826 5.867 5.836 5.817   5.849 5.841 5.880   5.885 5.894    
TPSSh 2.794 5.851 5.906 5.736 5.839 5.816 5.847 5.901 5.861 5.839   5.868 5.867 5.895 5.907 5.903 5.910 5.913  
wB97X-D 2.475 5.607 5.752 5.492 5.671 5.655 5.682 5.706 5.684 5.680   5.701 6.073 5.728 5.743 5.723 5.738 5.751  
B97D3 2.793 5.675 5.798 5.599 5.749 5.732 5.780 5.827 5.804 5.752 5.861 5.811 5.783 5.832 5.846 5.843 5.853 5.859  
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     5.146   5.115 5.134 5.165 5.173 5.242 5.348   5.284 5.330 5.506 5.554 5.465 5.557 5.578  
MP2=FULL     5.154   5.120 5.134 5.163 5.180 5.246 5.356   5.292 5.323 5.507 5.557 5.458 5.580 5.580  
MP3         5.151   5.225         5.325 5.373 5.562          
MP3=FULL     5.180   5.156 5.163 5.193 5.218 5.280 5.392   5.332 5.365 5.560   5.519 5.633    
MP4         5.188       5.314     5.361 5.407 5.616   5.575 5.673    
MP4=FULL         5.192       5.316       5.398 5.615   5.567 5.692    
B2PLYP 2.228 5.511 5.557 5.452 5.530 5.514 5.557 5.599 5.595 5.605   5.619 5.623 5.712   5.714 5.740    
B2PLYP=FULL 2.226 5.512 5.559 5.453 5.531 5.514 5.557 5.601 5.596 5.608   5.621 5.621 5.712   5.712 5.746    
Configuration interaction CID     5.181   5.151     5.204                      
CISD     5.202   5.170     5.228                      
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     5.244   5.219 5.214 5.246 5.284 5.319 5.432   5.368 5.420 5.598   5.571 5.647    
QCISD(T)         5.234     5.309       5.398 5.446 5.653   5.617 5.713    
QCISD(T)=FULL         5.238   5.264           5.438 5.651   5.608 5.729 5.721  
QCISD(TQ)         5.236   5.271           5.451 5.658   5.623 5.719    
QCISD(TQ)=FULL         5.240   5.267           5.442 5.656   5.614      
Coupled Cluster CCD     5.210   5.187 5.184 5.213 5.245 5.285 5.388   5.333 5.381 5.551   5.524 5.598    
CCSD         5.215         5.427   5.365 5.417 5.593 5.631 5.567 5.643    
CCSD=FULL         5.219         5.429   5.372 5.408 5.590 5.628 5.558 5.659    
CCSD(T)         5.232 5.232   5.307       5.397 5.445 5.651 5.701 5.615 5.711    
CCSD(T)=FULL         108.706             5.403 5.436 5.649 5.698 5.606 5.727    
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   4.822   5.035         4.983
density functional B3LYP 5.708 5.763 5.906 5.983 5.790 5.750     5.938
PBEPBE                 6.004
wB97X-D 5.443 5.546 5.620 5.747 5.571 5.560      
Moller Plesset perturbation MP2   5.067 5.182 5.308         5.517
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.