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XVII.C.1.

Calculated Ionization Energy for H2Se (Hydrogen selenide)

Experimental Ionization Energy is 9.892 ± 0.005 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 G2 9.846
G4 9.891
CBS-Q 10.073

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 7.089 8.869 8.623 9.061 8.727 8.743 8.778 8.718 8.738   8.720 8.738 8.731 8.734 8.763   8.736
density functional LSDA 8.660 10.297 10.273 10.520 10.382 10.410 10.471 10.448 10.480 10.448   10.417 10.506   10.494    
SVWN   10.297     10.382   10.471                    
BLYP 7.934 9.462 9.419 9.682 9.535 9.556 9.648 9.634 9.658 9.578   9.568 9.673        
B1B95 7.868 3.470 9.646 9.994   9.826   9.785 9.808 9.846   9.773 9.738        
B3LYP 8.177 9.718 9.638 9.927 9.747 9.767 9.837 9.814 9.838 9.789 9.827 9.775 9.851 9.855 9.855 9.858 9.859
B3PW91 8.226 9.769 9.672 9.960 9.764 9.785 9.828 9.786 9.811 9.806   9.788 9.826        
mPW1PW91 8.195 9.745 9.637 9.933 9.728 9.749 9.795 9.751 9.775 9.770   9.754 9.792        
M06-2X         9.705                        
PBEPBE 8.061 9.607 9.547 9.810 9.651 9.452 9.743 9.711 9.736 9.694   9.681 9.753        
PBE1PBE         9.699                        
HSEh1PBE         9.700                        
TPSSh             9.782                    
Moller Plesset perturbation MP2 7.099 9.069 9.271 9.288 9.377 9.445 9.490 9.410 9.501 9.622 9.501 9.450     9.614    
MP2=FULL 7.098 9.068 9.271 9.284 9.397 9.468 9.513 9.449 9.545 9.664   9.452          
MP3=FULL         9.377   9.494                    
MP4   9.072     9.361                        
B2PLYP         9.577               9.762        
Configuration interaction CID         9.278                        
CISD         9.272                        
Quadratic configuration interaction QCISD   9.050 9.215 9.275 9.331 9.398   9.358 9.447 9.593   9.385 9.686        
QCISD(T)         9.339               9.499        
Coupled Cluster CCD   9.061 9.220 9.285 9.337 9.406   9.364 9.456 9.601   9.394          
CCSD         9.330                        
CCSD(T)                       9.398 9.738   9.585    

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 8.935   8.929   9.030 9.001
density functional B3LYP 9.883   9.887   9.914 9.927
Moller Plesset perturbation MP2 9.153   9.147   9.214 9.211
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.