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XVII.C.1.

Calculated Ionization Energy for HPO (HPO)

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 10.375

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 8.311 8.641 8.943 8.832 9.130 9.124 9.236 9.155 9.144 9.175 9.135 9.020 9.207 9.272 9.148 9.254 9.286
density functional LSDA 7.314 10.400 10.399 10.671 10.554 10.541 10.720 10.623 10.604 10.534   10.488 10.656   10.696    
SVWN   10.400     10.554   10.720                    
BLYP   9.645 9.651 9.922 9.821 9.808 10.020 9.902 9.884 9.798   9.746 9.933        
B1B95 6.915 6.562 9.896 10.149 9.966 10.019 10.172 10.076 10.057 10.005   9.967 10.028   10.071    
B3LYP 6.898 9.961 9.967 10.225 10.121 10.109 10.289 10.181 10.164 10.096 10.227 10.047 10.209 10.259 10.258 10.279 10.282
B3LYPultrafine         10.121                        
B3PW91   10.034 10.027 10.265 10.149 10.136 10.281 10.194 10.174 10.115   10.083 10.205        
mPW1PW91 9.513 9.986 10.012 10.247 10.108 10.094 10.242 10.153 10.160 10.099   10.039 10.160        
M06-2X         10.225                        
PBEPBE   9.798 9.796 10.054 9.940 9.925 10.106 10.002 9.981 9.911   9.873 10.021        
PBE1PBE         10.094                        
HSEh1PBE         10.090                        
TPSSh             10.176                    
Moller Plesset perturbation MP2   10.221 9.679 10.588       9.996   10.219 10.423 10.115 10.374   10.453    
MP2=FULL   10.222           10.003       10.116          
MP3         10.128                        
MP3=FULL         10.126   10.313                    
MP4                         10.422        
B2PLYP         9.998               10.163        
Configuration interaction CID         10.000     9.987                  
CISD         9.851                        
Quadratic configuration interaction QCISD   9.336     9.740 9.800 9.960 9.734 9.819     9.778          
QCISD(T)         9.754                        
Coupled Cluster CCD         10.152     10.064       10.149          
CCSD         9.772                        

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 9.000 9.122 8.914 9.108 9.011 8.944
density functional B3LYP 10.338 10.155 10.269 10.156 10.350 10.284
Moller Plesset perturbation MP2 10.722 10.192 10.718 10.206 10.728 10.683
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.