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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 -0.758 -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   -1.702   -2.988   -2.632 -1.702 -2.790     -0.591  
B97D3   -3.147     -2.804       -2.806             -0.540  
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 -3.999 -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     -3.419       -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 -2.888 -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.