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Calculated Ionization Energy for PCl (phosphorus chloride)

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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.
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Ionization Energies in eV
Methods with predefined basis sets
composite G4 9.234

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 9.094 10.268 9.303 10.140 9.292 9.292 9.298 9.299   9.058   9.231 9.236 9.063   9.212       9.065
density functional LSDA 7.621     10.208 9.723     9.778                        
BLYP   9.599 9.050 9.528 9.065 9.065 9.121 9.150         9.009 8.982            
B3LYP   10.022 9.375 9.937 9.383 9.382 9.419 9.438   9.232   9.371 9.331 9.265   9.371        
B3LYPultrafine                                 9.277      
B3PW91   10.173 9.511 10.053 9.487 9.487 9.501 9.512   9.329     9.453 9.351            
mPW1PW91   10.183     9.478 9.478 9.494 9.503         9.439 9.334            
M06-2X     9.440   9.436                              
PBE1PBE         9.482                              
HSEh1PBE   8.692     9.434   9.487             9.292            
TPSSh         9.433   9.449     9.282       9.303            
wB97X-D     9.471   9.450   9.464   9.473     9.411 9.464 9.293     9.294      
B97D3   9.881     9.285   9.318   9.345   9.175 9.275   9.186     9.200      
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2   9.677 9.060 9.599 9.073 9.073 9.090 9.105   9.166   9.098 9.133 9.194 9.222 9.264   9.242    
MP2=FULL   9.672     9.061 9.061 9.077 9.095         9.125   9.205       9.136  
MP3=FULL         9.103   9.119                          
MP4         8.971                 9.172            
B2PLYP         9.204                 9.169            
Configuration interaction CID         9.138     9.168                        
CISD         9.104                              
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   9.491     9.029 9.029 9.048 9.069 9.069       9.104              
QCISD(T)         8.958                              
Coupled Cluster CCD         9.104     9.138                        
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 cc-pV(T+d)Z 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 10.253 9.318 10.147 9.244 10.380 10.171     9.013
density functional B3LYP 10.031 9.409 9.921 9.327 10.119 9.955     9.219
PBEPBE                 9.134
Moller Plesset perturbation MP2 9.657 9.218 9.599 9.162 9.730 9.575     9.152
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.