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XVII.C.1.

Calculated Ionization Energy for PCl (phosphorus chloride)

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 G4 9.234
CBS-Q 9.192

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 aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 9.094 10.268 9.303 10.140 9.292 9.292 9.298 9.299 9.300 9.058 9.231 9.236 9.063 9.033 9.212 9.067 9.034 9.023
density functional LSDA 7.621 3.647 9.732 10.208 9.723 9.723 9.752 9.778 9.778 9.593   9.683 9.642   9.721      
SVWN   10.304         9.752                      
BLYP   9.599 9.050 9.528 9.065 9.065 9.121 9.150 9.150 8.938   9.009 8.982          
B1B95 7.322 3.843 9.287 9.906 9.300 9.293   9.338 9.338 9.132   9.248 9.160   9.267      
B3LYP 7.452 10.022 9.375 9.937 9.383 9.382 9.419 9.438 9.438 9.232 9.371 9.331 9.265 9.246 9.371 9.277 9.250 9.231
B3LYPultrafine         9.382                          
B3PW91   10.173 9.511 10.053 9.487 9.487 9.501 9.512 9.512 9.329   9.453 9.351          
mPW1PW91 9.064 10.183 9.528 10.097 9.478 9.478 9.494 9.503 9.532 9.344   9.439 9.334          
M06-2X         9.436                          
PBEPBE   9.847 9.277 9.757 9.278 9.278 9.313 9.336 9.336 9.145   9.230 9.174          
PBE1PBE         9.482                          
HSEh1PBE         9.434                          
TPSSh             9.449                      
Moller Plesset perturbation MP2   9.677 9.060 9.599 9.073 9.073 9.090 9.105 9.105 9.166 9.098 9.133 9.194 9.222 9.264 9.241 9.242  
MP2=FULL   9.672     9.061 9.061 9.077 9.095 9.095     9.125   9.205       9.136
MP3         9.115                          
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                          
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       9.174            
CCSD         9.063                          
CCSD(T)                       9.050 9.183   9.213 9.242    

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 10.253 9.318 10.147 9.244 10.380 10.171
density functional B3LYP 10.031 9.409 9.921 9.327 10.119 9.955
Moller Plesset perturbation MP2 9.657 9.218 9.599 9.162 9.730 9.575
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.