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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
G3B3 9.894
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 8.726 8.743 8.778 8.718 8.738     8.720 8.732 8.738 8.731 8.734 8.763 8.736 8.736
ROHF   8.914 8.745 9.106 8.848 8.863 8.640 8.846 8.865         8.857 8.873 8.878 8.887 8.879 8.880
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 10.511  
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   9.646 9.994 9.677 9.826   9.957 9.808 9.846       9.773 9.738     9.745  
B3LYP 8.177 9.718 9.638 9.927 9.747 9.767 9.837 9.814 9.838 9.789   9.827 9.850 9.775 9.851 9.855 9.855 9.858 9.859
B3LYPultrafine         9.745                         9.856  
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     9.600   9.705                            
PBEPBE 8.061 9.607 9.547 9.810 9.651 9.452 9.743 9.711 9.736 9.694     9.752 9.681 9.753        
PBE1PBE         9.699                            
HSEh1PBE   9.712     9.700   9.770               9.775        
TPSSh         9.721   9.782     9.755         9.779        
wB97X-D     9.677   9.750   9.814   9.790     9.788   9.814 9.808     9.812  
B97D3   9.555     9.616   9.705   9.711   9.735       9.720     9.725  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 7.099 9.069 9.271 9.288 9.376 9.445 9.490 9.410 9.501 9.622   9.501 9.761 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          
ROMP2 7.857   12.229 10.568 11.923 12.248 12.297 12.162 12.595 13.086       12.785 15.304   13.127    
MP3         9.373                            
MP3=FULL         9.377   9.494                        
MP4   9.072     9.361       9.493                    
B2PLYP         9.577                   9.762        
Configuration interaction CID   9.047 9.161 9.269 9.278     9.298                      
CISD   9.038 9.155 9.260 9.272     9.292                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   9.050 9.215 9.275 9.331 9.398 9.441 9.358 9.447 9.593       9.385 9.686        
QCISD(T)         9.339                 9.398 9.738   9.585 9.802  
Coupled Cluster CCD   9.061 9.220 9.285 9.337 9.406 9.449 9.364 9.456 9.601       9.394 9.695   9.556 9.749  
CCSD         9.330                            
CCSD(T)                           9.398 9.738   9.585 9.802  
CCSD(T)=FULL         9.347                            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.