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XVII.C.1.

Calculated Ionization Energy for PH (phosphorus monohydride)

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
semi-empirical PM3  
PM6  
composite G4 10.172
CBS-Q 10.114

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
hartree fock HF 6.849   9.744 9.835 7.645 9.683 9.689 9.681 9.663 9.662 7.638 9.673 9.662 9.658 9.686 9.665 9.659
density functional LSDA 7.895 8.368 10.758 10.804 10.720 10.719 10.746 10.747 10.743 10.709   10.706 10.741   10.751    
SVWN   9.391         9.382                    
BLYP   10.062 9.973 10.046 9.956 9.951 9.994 9.996 9.988 9.940   9.933 9.969        
B1B95 7.421 7.986 10.138 10.212 10.122 10.108 10.130 10.134 10.123 10.092   10.093 10.113   10.135    
B3LYP 7.464 10.289 10.194 10.264 10.166 10.161 10.190 10.188 10.178 10.148 8.762 10.146 10.168 10.168 10.191 10.175 10.170
B3LYPultrafine         10.166                        
B3PW91   10.456 10.360 10.405 10.312 10.308 10.323 10.316 10.306 10.294   10.300 10.304        
mPW1PW91 8.019 10.435 10.354 10.408 10.294 10.289 10.306 10.302 10.308 10.293   10.278 10.285        
M06-2X         8.716                        
PBEPBE   10.343 10.254 10.318 10.233 10.229 10.259 10.261 10.252 10.218   10.211 10.235        
PBE1PBE         8.656                        
HSEh1PBE         8.647                        
TPSSh             8.701                    
Moller Plesset perturbation MP2   9.843 9.899 9.809 9.864 9.875 9.886 9.873 9.889 10.078 8.256 9.974 10.121 10.157 10.061 10.146 10.169
MP2=FULL   9.839     9.859 9.871 9.881 9.870 9.886     9.972   10.151      
MP3         9.835                        
MP3=FULL         8.173                        
MP4   9.755     9.810               9.981        
B2PLYP         8.469               8.656        
Configuration interaction CID         9.774     9.780                  
CISD         9.774                        
Quadratic configuration interaction QCISD   9.730     9.777 9.786 9.798 9.787 9.799     9.895 10.066        
QCISD(T)         9.782             9.902 10.104        
Coupled Cluster CCD   9.731     9.777 9.786 9.797 9.784       9.893 10.058        
CCSD         9.777                        
CCSD(T)                       9.902 10.104        

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 9.937 9.754 9.846 9.693 10.006 9.843
density functional B3LYP 10.325 10.198 10.228 10.127 10.358 10.254
Moller Plesset perturbation MP2 9.860 10.006 9.798 9.962 9.903 9.801
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.