National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
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 SiO (Silicon monoxide)

Experimental Ionization Energy is 11.49 ± 0.2 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 PM6  
composite G4 11.600
CBS-Q 11.519

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 6.424 9.797 10.072 9.917 10.365 10.365 10.467 10.376 10.376 10.344   10.382 10.402 10.252 10.345 10.386 10.370 10.373 10.391
density functional LSDA 8.785 9.204 11.772 11.972 11.924 11.924 12.069 11.972 11.972 11.888       11.891 11.979   12.051    
BLYP 7.928 10.920 10.937 11.118 11.095 11.095 11.261 11.128 11.128 11.058       11.047 11.147        
B1B95 8.174   11.194 11.367 11.300 11.369 11.497 11.401 11.401 11.328       11.332 11.304        
B3LYP 8.147 11.167 11.209 11.345 11.371 11.372 11.518 11.403 11.403 11.337   11.467 11.444 11.323 11.411 11.446 11.490 11.457 11.459
B3LYPultrafine         11.372                         11.457  
B3PW91 8.241 11.208 11.250 11.377 11.396 11.396 11.516 11.426 11.426 11.352       11.352 11.411        
mPW1PW91 8.199 11.154 11.232 11.350 11.359 11.359 11.481 11.384 11.409 11.339       11.308 11.367        
M06-2X     11.303   11.462                            
PBEPBE 8.100 11.064 11.081 11.259 11.222 11.222 11.365 11.245 11.245 11.179     11.273 11.179 11.249        
PBE1PBE         11.350                            
HSEh1PBE   11.140     11.339   11.462               11.353        
TPSSh         11.271   11.391     11.222         11.281        
wB97X-D     11.299   11.447   11.574   11.479     11.513   11.574 11.457     11.491  
B97D3   11.025     11.176   11.309   11.208   11.269       11.201     11.243  
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 8.074 11.492 11.541 11.660 11.845 11.845 12.007 11.851 11.851 12.008   11.968 12.123   12.083 12.219 12.086 12.191 12.262
MP2=FULL   11.489     11.839 11.839 12.000 11.846 11.846 12.004       11.808 12.080 12.207      
MP3         11.371                            
MP3=FULL         11.361   11.503                        
MP4         11.699                   11.963        
B2PLYP         11.369                   11.467        
Configuration interaction CID         11.274     11.275                      
CISD         11.132                            
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   10.337     11.071 11.071 11.227 11.084 11.084 11.287       11.070 11.333        
QCISD(T)         11.102                            
Coupled Cluster CCD         11.419     11.422           11.390          
CCSD         11.101                            
CCSD(T)                             11.440        
CCSD(T)=FULL         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

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         10.189 10.487 9.977 10.406 10.505 10.039
density functional B3LYP         11.438 11.403 11.298 11.344 11.669 11.378
Moller Plesset perturbation MP2         11.813 12.007 11.730 11.974 12.060 11.757
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.