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Calculated Electron Affininty for CH3OH (Methyl alcohol)

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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

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -8.818 -4.209 -4.209 -3.627 -3.681 -3.823 -2.059   -3.865     -3.678     -0.917 -0.758 -0.675 -0.210
ROHF                                 -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     -2.997     -0.653 -0.502    
B3LYP -7.734 -3.233 -3.233 -2.769 -2.853 -2.975 -1.389   -3.018     -2.715   -1.951 -0.520 -0.420 -0.366  
B3LYPultrafine   -3.233     -2.853 -2.975 -1.389         -2.715     -0.520 -0.420    
B3PW91 -7.861 -3.282 -3.282 -2.819 -2.907 -3.025 -1.433   -3.071                  
mPW1PW91 -7.947 -3.361 -3.361   -2.977 -3.098 -1.465   -3.144           -0.555 -0.443    
M06-2X -8.224       -3.158   -1.539     -1.375 -2.513   -2.635   -0.740 -0.623    
PBEPBE   -3.160 -3.160   -2.805 -2.925 -1.327   -2.970           -0.464 -0.367    
PBEPBEultrafine   -3.161     -2.805 -2.924 -1.327               -0.465 -0.367    
PBE1PBE -8.085 -3.391 -3.391   -3.008 -3.008 -1.456   -3.176           -0.545 -0.435    
HSEh1PBE -8.051 -3.378 -3.378   -2.987 -3.108 -1.443   -3.155           -0.536 -0.428    
TPSSh   -3.150 -3.150 -2.703 -2.783 -2.894 -1.535 -2.422 -2.943     -2.669     -0.596 -0.485    
wB97X-D     -3.511   -3.099   -1.703         -1.498       -0.592    
B97D3   -3.147     -2.804   -1.733     -1.514           -0.540   -0.064
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -9.365 -3.999 -3.999 -3.358 -3.390 -3.565 -1.765               -0.749 -0.619 -0.552  
MP2=FULL -9.368 -4.001 -4.001 -3.359 -3.390 -3.572 -1.766               -0.749 -0.620 -0.553  
MP3         -3.548                          
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 -3.134 -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    
B2PLYP=FULLultrafine         -3.134                          
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -4.042 -4.042 -3.389 -3.469   -1.764               -0.730 -0.601    
QCISD(T)         -3.430                   -0.705 -0.579    
QCISD(T)=FULL         -3.431   -1.732               -0.705 -0.580    
Coupled Cluster CCD   -4.139 -4.139 -3.482 -3.540 -3.703 -1.800   -3.661           -0.758 -0.627    
CCSD         -3.492                   -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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
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.