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
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
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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 SiS (silicon monosulfide)

Experimental Ionization Energy is 10.53 ± 0.02 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 G4 10.533
CBS-Q 10.427

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 6.180 9.773 9.844 9.732 9.799 9.799 9.801 9.785 9.785 9.679 9.754 9.737 9.683 9.676 9.764 9.689 9.677
density functional LSDA 7.890 5.636 11.039 11.087 11.001 11.001 11.021 11.017 11.017 10.916   10.962 10.959   11.004    
SVWN   11.134     11.001   11.021       11.003            
BLYP 7.052 10.308 10.237 10.274 10.210 10.210 10.250 10.239 10.239 10.132   10.157 10.167        
B1B95 7.343 5.468 10.429 10.462 10.374 10.388 10.403 10.389 10.389 10.293   10.350 10.294   10.367    
B3LYP 7.304 10.576 10.520 10.536 10.485 10.485 10.511 10.500 10.500 10.398 10.477 10.435 10.427 10.421 10.490 10.435 10.423
B3LYPultrafine         10.485                     10.435  
B3PW91 7.406 10.643 10.569 10.582 10.517 10.517 10.525 10.516 10.516 10.416   10.479 10.438        
mPW1PW91 7.378 10.599 10.554 10.570 10.478 10.478 10.489 10.478 10.505 10.402   10.435 10.395        
M06-2X     10.524   10.524                        
PBEPBE 7.237 10.485 10.394 10.439 10.359 10.359 10.381 10.371 10.371 10.266   10.310 10.292        
PBE1PBE         10.483                        
HSEh1PBE   10.590     10.470   10.480           10.390        
TPSSh         10.412   10.421     10.308     10.331        
wB97X-D     10.644   10.577       10.577       10.499     10.501  
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 6.505 10.056 10.139 10.042 10.124 10.123 10.140 10.118 10.118 10.345 10.187 10.213 10.388 10.458 10.358 10.432  
MP2=FULL   10.057     10.122 10.122 10.139 10.120 10.120 10.349   10.211 10.386 10.459      
MP3         10.189                        
MP3=FULL         10.185   10.199                    
MP4         10.111               10.419        
B2PLYP         10.303               10.347        
Configuration interaction CID         10.117     10.113                  
CISD         10.064                        
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   9.725     10.078 10.078 10.092 10.081 10.081 10.326   10.167 10.359        
QCISD(T)         10.050                        
Coupled Cluster CCD         10.191     10.189       10.281          
CCSD         10.123                        
CCSD(T)                       10.172 10.381   10.319 10.425  
CCSD(T)=FULL         10.077                        
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 9.827 9.834 9.705 9.750 9.879 9.701
density functional B3LYP 10.607 10.515 10.481 10.415 10.708 10.525
Moller Plesset perturbation MP2 10.076 10.271 10.039 10.224 10.502 10.015
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.