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XVII.C.1.

Calculated Ionization Energy for HSe (Selenium monohydride)

Experimental Ionization Energy is 9.845 ± 0.003 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 PM6  
composite G2 9.684
G4 9.751

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 6.615 8.529 8.489 8.748 8.596 8.605 8.642 8.596 8.606 8.636 8.586 8.613 8.626 8.632 8.641   8.635
density functional LSDA 8.422 3.788 10.248 10.417 10.357 10.372 10.434 10.432 10.448 10.405   10.392 10.467   10.461    
SVWN   10.175         10.434                    
BLYP 10.722 9.369 9.426 9.600 9.537 9.549 9.641 9.643       9.574 9.673        
B1B95 7.893 3.614 9.490 9.697   9.616 9.670 9.643 9.655 9.647   9.634 9.597        
B3LYP 7.904 9.593 9.628 9.817 9.734 9.744 9.814 9.807     9.804 9.766 9.836 9.841 9.837 9.843 9.844
B3PW91 7.941 9.597 9.619 9.806 9.709 9.720 9.765 9.741       9.739 9.775        
mPW1PW91 7.906 9.561 9.576 9.766 9.666 9.677 9.725 9.699       9.695 9.736        
M06-2X         9.584                        
PBEPBE 7.802 9.459 9.501 9.672 9.600 9.612 9.683 9.671   9.639   9.634 9.705        
PBE1PBE         9.633                        
HSEh1PBE         9.799                        
TPSSh             9.701                    
Moller Plesset perturbation MP2   8.727 9.066 8.967 9.169 9.207 9.252 9.202     9.256 9.218     9.361    
MP2=FULL   8.726 9.067 8.964 9.192 9.231 9.276 9.247       9.220          
MP3=FULL         9.191   9.277                    
MP4   8.750     9.173               9.593        
B2PLYP         9.501               9.683        
Configuration interaction CID   8.736 8.993 8.980 9.112     9.138                  
CISD   8.726 8.988 8.971 9.106     9.131                  
Quadratic configuration interaction QCISD   8.736 9.036 8.982 9.153 9.189 9.235 9.184       9.181 9.535        
QCISD(T)         9.160             9.125 9.383   9.270    
Coupled Cluster CCD   8.747 9.041 8.992 9.158 9.195 9.241 9.189       9.188 9.539        
CCSD(T)                       9.190 9.577   9.364    

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         8.740 8.712
density functional B3LYP 9.801   9.802   9.840 9.849
Moller Plesset perturbation MP2 8.845   8.840   8.910 8.903
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.