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Calculated Ionization Energy for SiS (silicon monosulfide)

20 09 09 14 00
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  
composite G2 10.513
G3 10.511
G3B3 10.507
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 9.690 9.677 9.687
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      
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 7.454   10.436 10.428 10.375 10.375 10.387 10.363 10.363 10.284     10.338 10.294   10.367      
B3LYP 7.305 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 10.644 10.569 10.582 10.517 10.517 10.525 10.516 10.516 10.416     10.479 10.439          
mPW1PW91 7.378 10.627 10.554 10.570 10.506 10.506 10.516 10.506 10.506 10.402     10.462 10.422          
M06-2X     10.560   10.526           10.453                
PBEPBE 7.238 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   10.591     10.470   10.481             10.390          
TPSSh         10.412   10.421     10.308       10.331          
wB97X-D     10.641   10.577   10.586   10.577     10.559 11.605 10.499     10.501    
B97D3   10.415     10.287   10.309   10.311   10.245 10.286   10.234     10.240   10.237
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 6.500 10.057 10.139 10.042 10.122 10.122 10.139 10.120 10.120 10.349     10.211 10.386 10.459     10.479  
MP3         10.189                            
MP3=FULL         10.185   10.199                        
MP4         10.111                 10.419          
B2PLYP         10.303                 10.347          
B2PLYP=FULLultrafine         10.303               10.297 10.347          
Configuration interaction CID   9.918 10.150 9.896 10.117     10.113                      
CISD   9.809 10.101 9.779 10.064     10.063                      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   9.725 10.116 9.692 10.078 10.078 10.092 10.081 10.081 10.326     10.167 10.359          
QCISD(T)         10.050               10.143 10.359   10.290 10.403    
Coupled Cluster CCD   9.942 10.220 9.925 10.191 10.191 10.206 10.189 10.189 10.418     10.281 10.451   10.418 10.488    
CCSD         10.123                            
CCSD(T)                         10.172 10.381   10.319 10.425    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 9.827 9.834 9.705 9.750 9.879 9.701     9.676
density functional B3LYP 10.607 10.515 10.481 10.415 10.708 10.526     10.415
PBEPBE                 10.277
Moller Plesset perturbation MP2 10.076 10.271 10.039 10.224 10.502 10.015     10.375
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.