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

Calculated Electron Affininty for CH3 (Methyl radical)

Experimental Electron Affinity is 0.08 ± 0.03 eV
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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G3 -0.006
G3B3 0.001
G4 0.034
CBS-Q -0.020

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF -6.611 -2.765 -2.765 -2.606 -2.473 -2.466 -1.504 -2.008 -2.022 -2.419 -1.737 -2.133 -1.851 -1.440 -1.462 -1.851
density functional LSDA -5.030 -1.023 -1.023 -0.801 -0.574 -0.531 0.804 0.113 0.121 -0.409   -0.105 0.358 0.895   0.358
SVWN   -1.023     -0.575   0.805                  
BLYP -5.347 -1.755 -1.755 -1.553 -1.378 -1.342 0.044 -0.700 -0.695 -1.241   -0.918 -0.483     -0.483
B1B95 -5.275 -1.670 -1.670 -1.103 -1.281 -1.251 -0.091 -0.839 -0.701 -1.151   -0.867 -0.504 -0.011   -0.504
B3LYP -5.245 -1.622 -1.622 -1.430 -1.253 -1.223 0.032 -0.628 -0.627 -1.131 -0.293 -0.822 -0.420 0.115 0.114 -0.420
B3LYPultrafine         -1.253                   0.114  
B3PW91 -5.304 -1.591 -1.591 -1.424 -1.239 -1.206 -0.077 -0.664 -0.661 -1.118   -0.836 -0.465     -0.465
mPW1PW91 -5.371 -1.631 -1.648 -1.483 -1.284 -1.253 -0.134 -0.715 -0.729 -1.183   -0.880 -0.520     -0.520
M06-2X         -1.179                      
PBEPBE -5.387 -1.635 -1.635 -1.454 -1.267 -1.228 0.066 -0.630 -0.622 -1.128   -0.817 -0.412     -0.412
PBE1PBE         -1.316                      
HSEh1PBE         -1.330                      
TPSSh         -1.309   -0.169           -0.566      
Moller Plesset perturbation MP2 -6.448 -2.300 -2.300 -2.044 -1.761 -1.645 -0.379 -1.106 -0.963 -1.351 -0.653 -1.115 -0.528 -0.022 0.086 -0.528
MP2=FULL -6.502 -2.300 -2.300 -2.044 -1.762 -1.648 -0.379 -1.104 -0.962 -1.349   -1.117 -0.546 -0.022 0.083  
MP3         -1.794                      
MP3=FULL         -1.795   -0.512                  
MP4   -2.264     -1.721       -0.935       -0.504      
B2PLYP         -1.483               -0.532      
Configuration interaction CID   -2.368 -2.368 -2.135 -1.866     -1.263                
CISD     -2.360 -2.128 -1.853     -1.252                
Quadratic configuration interaction QCISD   -2.312 -7.872 -2.070 -1.772 -1.663 -0.486 -1.148 -1.019 -1.382   -1.151 -0.628     -0.628
QCISD(T)         -1.743             -1.104 -0.541     -0.541
Coupled Cluster CCD   -2.324 -2.324 -2.080 -1.792 -1.677 -0.522 -1.167 -1.029 -1.395   -1.159 -0.638     -0.638
CCSD         -1.783                      
CCSD(T)         -1.746             -1.106 -0.544 -0.055 0.025 -0.544
CCSD(T)=FULL         -1.748               -0.566 -0.056 0.021  

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 -2.122 -2.034 -1.918 -1.824 -2.080 -2.076
density functional B3LYP -0.935 -0.822 -0.655 -0.519 -0.881 -0.881
Moller Plesset perturbation MP2 -1.447 -1.227 -1.163 -0.937 -1.389 -1.383
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.