National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

XVII.C.1. (III.D.6.)

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 PM3  
PM6  
composite G2 9.684
G3B3 9.730
G4 9.751
CBS-Q 9.790

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 8.585 8.613 8.626 8.632 8.641   8.635
ROHF   8.587 8.549 8.806 8.656 8.665 8.826 8.663 8.672     8.672 8.680   8.701 8.686  
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       10.431            
BLYP 10.722 9.369 9.426 9.600 9.537 9.549 9.641 9.643       9.574 9.673        
B1B95 7.524 3.695 9.572 9.824   9.856 9.800 9.820 9.737 9.768   9.709 9.670   9.686    
B3LYP 7.904 9.593 9.628 9.817 9.734 9.744 9.814 9.807   9.772 9.804 9.766 9.836 9.841 9.837 9.843 9.844
B3LYPultrafine         9.732                     9.842  
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 9.726 9.699       9.695 9.736        
M06-2X     9.584   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   9.705 9.716  
PBE1PBE         9.633                        
HSEh1PBE   11.465     9.651   9.712           9.879        
TPSSh         9.647   9.701     9.678     9.716        
wB97X-D     9.686   9.737       9.780       9.809     9.813  
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
Moller Plesset perturbation MP2   8.727 9.066 8.967 9.169 9.207 9.252 9.202     9.256 9.218 9.537 9.668 9.361   9.694
MP2=FULL   8.726 9.067 8.964 9.192 9.231 9.276 9.247       9.220 9.536 9.662 9.362    
MP3             8.834                    
MP3=FULL         9.191   9.277                    
MP4   8.750     9.173               9.593        
B2PLYP         9.501   9.579   9.579       9.683        
B2PLYP=FULL   9.270     9.509   9.587                    
Configuration interaction CID   8.736 8.993 8.980 9.112     9.138                  
CISD   8.726 8.988 8.971 9.106     9.131                  
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
Quadratic configuration interaction QCISD   8.736 9.036 8.982 9.153 9.190 9.235 9.184       9.181 9.535        
QCISD(T)         9.160             9.190 9.578   9.364    
Coupled Cluster CCD   8.747 9.041 8.992 9.158 9.196 9.242 9.189       9.188 9.539        
CCSD(T)         9.159             9.190 9.578   9.364    
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

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 8.649   8.644   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.