National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Calculated Ionization Energy for CS (carbon monosulfide)

Experimental Ionization Energy is 11.33 ± 0.01 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 11.406
G3 11.379
G4 11.413

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 7.949 9.896 9.725 9.776 10.535 9.868 9.938 9.916 9.916 9.839 9.920 9.979 9.880 10.011 9.893
density functional LSDA 9.504 8.341 11.807 12.025 11.866 11.866 12.008 11.947 11.947 11.833   11.944 11.934 12.033  
SVWN   12.082     11.866   12.008       12.008        
BLYP   11.328 11.085 11.285 11.138 11.138 11.304 11.223 11.223 11.114   11.197 11.209    
B1B95 9.066 8.011 11.230 11.469 11.238 11.275 11.389 11.331 11.331 11.233   11.350 11.259   11.280
B3LYP 9.037 11.605 11.326 11.556 11.386 11.386 11.523 11.454 11.454 11.347 11.511 11.451 11.432 11.544 11.458
B3LYPultrafine         11.386                   11.458
B3PW91   11.617 11.321 11.535 11.351 11.351 11.454 11.400 11.400 11.295   11.426 11.363    
mPW1PW91 9.942 11.560 11.280 11.504 11.290 11.290 11.397 11.342 11.367 11.255   11.362 11.301    
M06-2X     11.325   11.325                    
PBEPBE   11.450 11.181 11.387 11.216 11.216 11.356 11.283 11.283 11.177   11.279 11.260    
PBE1PBE         11.291                    
HSEh1PBE   11.544     11.276   11.386           11.296    
TPSSh         11.259   11.360     11.195     11.271    
wB97X-D     11.375   11.398   11.499   11.452   11.485 11.499 11.403   11.422
B97D3   11.487     11.213       11.290           11.289
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2   11.575 11.334 11.568 11.638 11.638 11.781 11.743 11.743 11.934 11.837 11.848 12.076 12.055 12.148
MP2=FULL   11.582 11.339 11.574 11.632 11.632 11.775 11.748 11.748 11.918   11.849 12.054    
MP3         11.373                    
MP3=FULL         11.359   11.477                
MP4   11.790     11.698               12.122    
B2PLYP         11.223               11.378    
Configuration interaction CID   11.031 10.806 11.000 11.150     11.239              
CISD   10.676 10.551   10.924     11.022              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   10.481 10.383 10.459 10.799 10.799 10.926 10.913 10.913 11.111   11.000 11.210    
QCISD(T)         10.816             11.032 11.259    
Coupled Cluster CCD   11.158 10.960 11.142 11.351 11.351 11.471 11.455       11.571 11.779    
CCSD(T)                       11.061 11.297    
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 aug-cc-pVDZ aug-cc-pVTZ

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 9.846 9.975 9.779 9.899 9.819 9.813
density functional B3LYP 11.657 11.508 11.605 11.436 11.581 11.574
Moller Plesset perturbation MP2 11.627 11.887 11.708 11.865 11.581 11.652
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.