National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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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
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* 6-31G(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 -8.818 -4.209 -4.209 -3.627 -3.681 -3.823 -2.059   -3.866     -3.301 -3.678     -0.917 -0.758 -0.675
density functional LSDA                               -0.056 0.022  
BLYP   -3.143 -3.143   -2.782 -2.903 -1.415   -2.943       -2.616          
B1B95 -8.024     -3.028 -3.111 -3.111 -1.574   -3.280       -2.998     -0.653 -0.502  
B3LYP -7.734 -3.233 -3.233 -2.769 -2.853 -2.975 -1.389   -3.018     -2.324 -2.715 -2.430 -1.952 -0.520 -0.420 -0.366
B3LYPultrafine         -2.854   -1.389           -2.715     -0.519 -0.420  
B3PW91 -7.861 -3.282 -3.282 -2.819 -2.907 -3.025 -1.433   -3.071       -2.789          
mPW1PW91 -7.948 -3.361 -3.361 -2.889 -2.978 -3.098 -1.465   -3.144             -0.555 -0.443  
M06-2X -8.224   -3.589   -3.158 -3.272 -1.539   -3.320   -2.513     -2.635   -0.740 -0.623  
PBEPBE   -3.160 -3.160   -2.805 -2.925 -1.327   -2.970       -2.642     -0.464 -0.367  
PBEPBEultrafine         -2.805               -2.642     -0.465 -0.367  
PBE1PBE -8.085 -3.391 -3.391 -2.916 -3.008 -3.008 -1.456   -3.176             -0.545 -0.435  
HSEh1PBE -8.051 -3.378 -3.378 -2.898 -2.987 -3.108     -3.155             -0.536 -0.428  
TPSSh   -3.149 -3.149 -2.703 -2.784 -2.895 -1.535 -2.422 -2.943       -2.669     -0.597 -0.485  
wB97X-D     -3.508   -3.098   -1.702           -1.702       -0.591  
B97D3   -3.147     -2.804   -1.734     -1.515             -0.540  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 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 -9.365 -3.999 -3.999 -3.358 -3.390 -3.565 -1.765   -3.520         -2.872   -0.749 -0.619 -0.552
MP2=FULL -9.368 -4.001 -4.001 -3.359 -3.390 -3.572 -1.766   -3.526             -0.749 -0.620 -0.553
MP3         -3.548   -3.715                      
MP3=FULL         -3.548   -1.794                      
MP4   -3.991     -3.419                     -0.719 -0.593  
MP4=FULL   -3.992     -3.418                     -0.720 -0.595  
B2PLYP -8.373 -3.582 -3.582 -3.052 -3.133 -3.266 -1.594   -3.285       -3.009     -0.669 -0.557  
B2PLYP=FULL -8.375 -3.582 -3.582 -3.053 -3.134 -3.268 -1.594   -3.287       -3.011     -0.669 -0.558  
Configuration interaction CID   -4.161 -4.161 -3.519 -3.584                          
CISD   -4.117 -4.117 -3.482 -3.560                          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 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   -4.042 -4.042 -3.389 -3.469 -3.628 -1.764                 -0.730 -0.601  
QCISD(T)         -3.430                     -0.705 -0.579  
Coupled Cluster CCD   -4.139 -4.139 -3.482 -3.540 -3.703 -1.800   -3.661       -3.447     -0.758 -0.627  
CCSD         -3.492                 -2.906   -0.733 -0.604  
CCSD=FULL         -3.492                     -0.733 -0.606  
CCSD(T)         -3.438                     -0.707 -0.580  
CCSD(T)=FULL         -3.438                     -0.707 -0.582  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 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
Electron Affinities 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           -3.506       -3.563
density functional B3LYP           -2.925        
Moller Plesset perturbation MP2           -3.279     -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.