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Calculated Ionization Energy for Se (Selenium atom)

Experimental Ionization Energy is 9.75238 eV
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  
composite G1 9.538
G2MP2 9.425
G2 9.522
G3B3 11.536
G3MP2 11.519
G4 11.526
CBS-Q 9.623

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 6.191 8.214 8.412 8.461 8.521 8.521 8.561 8.537 8.537 8.578   8.525 11.345 8.551 8.578 8.586 8.577 8.587 8.586
ROHF   8.213 8.334 8.462 8.443 8.443 8.482 8.457 8.457         8.474 8.471   8.494 8.475  
density functional LSDA 8.164 4.048 10.182 10.281 10.292 10.322 10.344 10.374 10.372 10.297       10.337 10.419   10.419    
BLYP 7.437 9.281 9.454 9.524 11.549 9.558 9.650 9.673 9.673 9.586       9.562          
B1B95         9.673   9.730                        
B3LYP 7.645 9.469 9.637 9.709 9.737 9.737 9.808 9.820 9.820 9.766   9.808 11.826 9.781 9.837 9.841 9.838 9.842 9.842
B3LYPultrafine                                   11.824  
B3PW91 7.666 9.417 9.580 9.646 9.669 9.669 9.717 9.716 9.716 9.699       9.711 9.738        
mPW1PW91 7.628 9.368 9.531 9.592 9.618 9.618 9.669 9.664 9.664 9.649       9.659 9.692        
M06-2X     11.624                                
PBEPBE 7.550 9.299 9.462 9.524 9.554 9.554 9.626 9.643 9.643 9.581     10.501 9.601 9.663   9.657 9.672  
PBE1PBE         9.577                            
TPSSh         10.514   10.564     10.494         10.528        
wB97X-D     11.686   11.767   11.819   11.750     11.750   11.819 11.727     11.727  
B97D3   10.305     11.803   11.870   11.842   10.557 11.845     10.556     10.559  
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 6.190 8.388 8.857 8.650 11.649 8.955 9.000 11.668 8.986 9.197   9.003 11.835 8.976 9.292   9.090    
MP2=FULL 6.189 8.388 8.858 8.648 8.980 8.980 9.025 9.035 9.035 9.233       8.978 9.288   9.091    
MP3             11.602                        
MP3=FULL         11.607   11.659                        
MP4   8.427     8.974       9.016           9.404        
B2PLYP                             11.753        
Configuration interaction CID         8.928                            
CISD         8.942                            
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   8.430 8.867 8.697 8.980 8.980   9.017 9.017 9.310       8.981 9.389        
QCISD(T)         8.986                 8.953 9.265        
Coupled Cluster CCD   8.430 8.852 8.697 8.965 8.965   9.002 9.002 9.292       8.967          
CCSD         8.979                            
CCSD(T)         8.986                 8.987 9.417   9.137 9.467  
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         8.402   8.402   8.504 8.466
density functional B3LYP         9.741   9.741   9.807 9.798
Moller Plesset perturbation MP2         8.546   8.546   8.633 8.609
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.