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
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 CH3OH (Methyl alcohol)

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 AM1  
PM6  
composite G2 -2.183
G3 -2.145
G3B3 -2.205
G4 -2.161
CBS-Q -2.146

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 -8.818 -4.209 -4.209 -3.627 -3.681 -3.823 -2.059 -3.642 -3.701 -3.866 -3.297 -3.678 -3.456 -2.850 -0.917 -0.757 -0.675
density functional LSDA   -2.835 -2.835 -2.365 -2.473 -2.580 -0.798 -1.935 -1.987 -2.626 -1.626 -2.281 -1.757   -0.056 0.022  
SVWN   -2.835     -2.473 -2.580 -0.798 -1.935 -1.987 -2.626 -1.626 -2.281 -1.757   -0.056 0.022  
BLYP   -3.143 -3.143   -2.782 -2.903 -1.415 -2.586 -2.640 -2.943 -2.262 -2.616 -2.397        
B1B95 -8.024     -3.028 -3.111 -3.111 -1.574 -2.891 -2.944 -3.280 -2.577 -2.998 -2.704   -0.653 -0.502  
B3LYP -7.734 -3.233 -3.233 -2.769 -2.853 -2.975 -1.389 -2.629 -2.679 -3.018 -2.300 -2.715 -2.430 -1.952 -0.520 -0.420 -0.366
B3LYPultrafine         -2.854   -1.389         -2.715 -2.431   -0.519 -0.420  
B3PW91 -7.861 -3.282 -3.282 -2.819 -2.907 -3.025 -1.433 -2.652 -2.710 -3.071 -2.337 -2.789 -2.478        
mPW1PW91 -7.948 -3.361 -3.361 -2.889 -2.978 -3.098 -1.465 -2.705 -2.762 -3.144 -2.394 -2.853 -2.533   -0.555 -0.443  
M06-2X -8.224 -3.589 -21.027 -3.076 -3.158 -3.272 -1.539 -2.797 -2.851 -3.320 -2.513 -3.068 -2.635   -0.740 -0.623  
PBEPBE   -3.160 -3.160   -2.805 -2.925 -1.327 -2.508 -2.566 -2.970 -2.192 -2.642 -2.331   -0.464 -0.367  
PBEPBEultrafine         -2.805             -2.642 -2.332   -0.465 -0.367  
PBE1PBE -8.085 -3.391 -3.391 -2.916 -3.008 -3.008 -1.456 -2.719 -2.775 -3.176 -2.400 -2.876 -2.537   -0.545 -0.435  
HSEh1PBE -8.051 -3.378 -3.378 -2.898 -2.987 -3.108   -2.706 -2.759 -3.155 -2.382 -2.856 -2.518   -0.536 -0.428  
TPSSh   -3.149 -3.149 -2.703 -2.784 -2.895 -1.535 -2.422   -2.943   -2.669 -2.575   -0.597 -0.485  
wB97X-D     -3.508   -3.098       -2.988       -2.790     -0.591  
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 -9.365 -4.000 -4.000 -3.358 -3.390 -3.566 -1.765 -3.217 -3.222 -3.520 -2.797 -3.321 -2.873 -2.307 -0.749 -0.619 -0.552
MP2=FULL -9.368 -4.001 -4.001 -3.359 -3.390 -3.572 -1.766 -3.219 -3.225 -3.526 -2.799 -3.326 -2.882 -2.312 -0.749 -0.620 -0.553
MP3         -3.548   -3.715                    
MP3=FULL         -3.548   -1.794                    
MP4   -3.991     -3.418       -3.219   -2.782 -3.316 -2.845   -0.719 -0.593  
MP4=FULL   -3.992     -3.418       -3.221     -3.322 -2.855   -0.720 -0.595  
B2PLYP -8.373 -3.582 -3.582 -3.052 -3.133 -3.266 -1.594 -2.927 -2.957 -3.285 -2.559 -3.009 -2.663   -0.669 -0.557  
B2PLYP=FULL -8.375 -3.582 -3.582 -3.053 -3.134 -3.268 -1.594 -2.927 -2.958 -3.287 -2.559 -3.011 -2.666   -0.669 -0.558  
Configuration interaction CID   -4.161 -4.161 -3.519 -3.584     -3.396                  
CISD   -4.117 -4.117 -3.482 -3.560     -3.380                  
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   -4.042 -4.042 -3.389 -3.469 -3.628 -1.764 -3.262 -3.249 -3.593 -2.828 -3.355 -2.891   -0.730 -0.601  
QCISD(T)         -3.430           -2.775 -3.314 -2.826   -0.705 -0.579  
Coupled Cluster CCD   -4.139 -4.139 -3.482 -3.540 -3.703 -1.800 -3.320 -3.311 -3.661 -2.892 -3.447 -2.968   -0.758 -0.627  
CCSD         -3.492           -2.842 -3.381 -2.906   -0.733 -0.604  
CCSD=FULL         -3.492               -2.917   -0.733 -0.606  
CCSD(T)         -3.438                   -0.707 -0.580  
CCSD(T)=FULL         -3.438             -3.329 -2.841 -2.271 -0.707 -0.582  
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   -3.506 -3.250 -3.357   -3.563
density functional B3LYP   -2.925 -2.268 -2.373    
Moller Plesset perturbation MP2   -3.279 -2.835 -2.889 -3.323 -3.319
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.