National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Calculated Ionization Energy for BS (boron sulfide)

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 AM1  
PM6  
composite G2 11.123
G3 11.234
G4 11.274
CBS-Q 11.213

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 9.045 11.883 11.646 11.807 11.571 11.571 11.597 11.581 11.581 11.500   11.583 11.520 11.601 11.538 11.523 11.608 11.539 11.530
density functional LSDA 9.241 8.622 11.759 11.769 11.665 11.665 11.726 11.737 11.737 11.632       11.731 11.712   11.761    
BLYP 8.642 11.231 11.117 11.129 11.038 11.038 11.123 11.128 11.128 11.019       11.104 11.100        
B1B95 8.949   11.336 11.384 11.234 11.244 11.293 11.291 11.291 11.200       11.299 11.243   11.308    
B3LYP 9.012 11.617 11.476 11.518 11.400 11.400 11.464 11.466 11.466 11.370   11.464 11.425 11.459 11.437 11.428 11.498 11.440 11.429
B3LYPultrafine         11.400                         11.440  
B3PW91 9.156 11.751 11.601 11.632 11.508 11.508 11.548 11.540 11.540 11.466       11.562 11.514        
mPW1PW91 9.190 11.762 11.629 11.674 11.516 11.516 11.559 11.550 11.574 11.496       11.568 11.522        
M06-2X     11.506   11.446                            
PBEPBE 8.856 11.450 11.325 11.340 11.240 11.240 11.304 11.303 11.303 11.208     11.265 11.299 11.274        
PBE1PBE         11.500                            
HSEh1PBE   11.729     11.482   11.526               11.493        
TPSSh         11.435   11.476     11.390         11.444        
wB97X-D     11.550   11.458   11.497   11.475     11.487   11.497 11.449     11.451  
B97D3   11.298     11.104   11.161   11.158   11.120       11.128     11.139  
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 7.558 10.834 10.872 10.727 10.847 10.847 10.889 10.933 10.933 11.000   10.937 11.062 10.992 11.066   11.080 11.090  
MP2=FULL 7.548 10.828     10.843 10.843 10.885 10.930 10.930         10.989          
MP3         11.070                            
MP3=FULL         11.067   11.107                        
MP4         10.621                   10.924        
B2PLYP         11.125                   11.231        
Configuration interaction CID         11.123     11.198                      
CISD         11.091                            
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   10.905     10.920 10.920 10.964 11.016 11.016         11.068 11.213        
QCISD(T)         10.830                            
Coupled Cluster CCD         11.023     11.108           11.168          
CCSD         11.022                            
CCSD(T)                             11.161        
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         11.907 11.624 11.879 11.646 11.864 11.821
density functional B3LYP         11.645 11.493 11.604 11.497 11.605 11.570
Moller Plesset perturbation MP2         10.814 10.950 10.783 10.957 10.789 10.754
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.