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Calculated Ionization Energy for PH (phosphorus monohydride)

20 09 09 14 00
Experimental Ionization Energy is 10.149 ± 0.008 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
composite G4 10.171

Ionization Energies in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF     9.693           9.663       9.662
density functional BLYP     9.955                    
B3LYP                 10.169        
B3LYPultrafine                       10.175  
M06-2X   10.145 10.106                    
PBE1PBE     10.294                    
HSEh1PBE 10.416   10.281 10.293             10.271    
TPSSh     10.285 10.295     10.266       10.274    
wB97X-D   10.224 10.167 10.180   10.167     10.158 10.650 10.158 10.161  
B97D3 10.294   10.166 10.186   10.187   10.185 10.165   10.172 10.183  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     9.864   9.873       9.934        
MP3=FULL     9.828                    
MP4                     10.129    
B2PLYP     9.992               10.078    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ 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                 9.652
density functional B3LYP                 10.158
PBEPBE                 10.226
Moller Plesset perturbation MP2                 10.112
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.