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
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.D.6.a. (XVII.D.)

Calculated Electron Affininty for SiO (Silicon monoxide)

Please note! These calculated electron affinity 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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G4 0.170
CBS-Q -0.029

Electron Affinities 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 -7.871 -0.661 -1.353 -0.210 -0.992 -0.992 -0.343 -0.883 -0.883 -0.894 -0.631 -0.945 -0.695 -0.467 -0.203 -0.241 -0.242
density functional LSDA -6.918 2.054 -0.514 0.177 -0.124 -0.124 0.631 0.055 0.055 -0.064   -0.150 0.160   0.729    
SVWN   -0.343         0.631       0.278            
BLYP -7.523 -1.014 -1.160 -0.482 -0.761 -0.761 0.060 -0.573 -0.573 -0.694   -0.796 -0.472        
B1B95 -7.270 1.376 -1.035 -0.327 -0.608 -0.677 0.014 -0.542 -0.542 -0.624   -0.683 -0.364   0.196 0.162  
B3LYP -7.244 -0.747 -0.929 -0.220 -0.552 -0.552 0.190 -0.391 -0.391 -0.489 -0.164 -0.569 -0.278 -0.030 0.292 0.266 0.274
B3LYPultrafine         -0.552                     0.266  
B3PW91 -7.130 -0.612 -0.806 -0.118 -0.455 -0.455 0.213 -0.316 -0.316 -0.394   -0.452 -0.188        
mPW1PW91 -7.130 -0.579 -0.807 -0.108 -0.432 -0.432 0.228 -0.296 -0.321 -0.396   -0.426 -0.169        
M06-2X     -0.672   -0.672                        
PBEPBE -7.352 -0.777 -0.936 -0.269 -0.554 -0.554 0.195 -0.395 -0.395 -0.489   -0.572 -0.279        
PBE1PBE         -0.478                        
HSEh1PBE   -0.644     -0.485   0.196           -0.221        
TPSSh         -0.468   0.181     -0.403     -0.204        
wB97X-D     -0.895   -0.551   0.100   -0.432   -0.199 0.100 -0.291     0.160  
B97D3   -0.813     -0.632       -0.480             0.134  
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 -9.085 -3.131   -1.766 -1.171 -1.171 -0.368 -1.061 -1.061 -0.849 -0.737 -1.115 -0.634 -0.312 -0.105 -0.045 -0.016
MP2=FULL   -3.138     -1.175 -1.175 -0.372 -1.065 -1.065 -0.864   -1.116 -0.643 -0.332      
MP3         -1.028                        
MP3=FULL         -1.032   -0.297                    
MP4         -1.289               -0.607        
B2PLYP         -0.836               -0.470        
Configuration interaction CID         -1.054     -0.952                  
CISD         -1.070                        
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   -1.423     -1.109 -1.109 -0.332 -1.001 -1.001 -0.722   -1.008 -0.499        
QCISD(T)         -1.133                        
Coupled Cluster CCD         -1.071     -0.967       -0.981          
CCSD         -1.079                        
CCSD(T)                         -0.500        
CCSD(T)=FULL         -1.127                        
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

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -0.085 -0.703 -0.075 -0.662 -0.344 -0.409
density functional B3LYP 0.073 -0.253 0.075 -0.219 -0.183 -0.283
Moller Plesset perturbation MP2 -1.167 -0.820   -0.758 -1.458 -1.487
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.