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XVII.C.1.

Calculated Ionization Energy for SeO (Selenium monoxide)

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 10.022
CBS-Q 10.105

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 8.121 10.238 10.063 10.742 8.360 10.082 10.172 10.078 10.078 9.998 10.096 10.070 10.026 10.048 10.183 10.077 10.061
density functional LSDA 8.324 3.780 10.357 10.809 10.500 10.500   10.583 10.583 10.460         10.678    
SVWN   10.280         10.657                    
BLYP 7.633 9.534 9.615 10.073 9.780 9.780 9.974 9.880 9.880 9.738   9.780 9.865        
B1B95 7.902 4.143 10.150 10.710   10.287 9.244 10.282 10.282 10.209   10.231 10.070   9.867    
B3LYP 8.125 10.000 10.035 10.526 10.158 10.158 10.313 10.227 10.227 10.101 10.266 10.158 10.199 10.229 10.334 10.260 10.250
B3PW91 8.247 10.109 10.129 10.604 10.221 10.221 10.340 10.263 10.263 10.160   10.222 10.230        
mPW1PW91 8.280 10.151 10.159 10.643 10.243 10.243 10.364 10.284 10.284 10.180   10.242 10.250        
M06-2X         10.242                        
PBEPBE     9.794 10.239 9.933 9.933 10.098 10.007 10.007 9.888   9.930 9.986        
PBE1PBE         10.208                        
HSEh1PBE         10.132                        
TPSSh             10.238                    
Moller Plesset perturbation MP2 7.194 8.107 9.119   9.359 9.359 9.510 9.359 9.359 9.483 9.428 9.310 9.588   9.590    
MP2=FULL 7.190 8.105 9.115   9.364 9.364 9.514 9.393 9.393 9.492   9.305 9.575        
MP3=FULL         9.875   9.994                    
MP4   9.993     9.288               9.545        
B2PLYP         10.009               9.902        
Configuration interaction CID   9.301 9.624   9.793     9.794                  
CISD   9.309 9.567 9.897 9.770     9.775                  
Quadratic configuration interaction QCISD   9.153 9.293 9.720 9.609 9.609 9.775 9.633 9.633 9.799   9.552 9.889        
QCISD(T)         9.545             9.180 9.257        
Coupled Cluster CCD   9.127 9.511 9.733 9.711 9.711 9.845 9.718 9.718 9.858   9.662 9.958        
CCSD         9.684                        
CCSD(T)                       9.495 9.823        

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 10.949   10.944   10.939 10.905
density functional B3LYP 10.798   10.796   10.736 10.722
Moller Plesset perturbation MP2 8.801   8.784   8.697 8.658
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.