return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

Calculated Electron Affininty for CH3 (Methyl radical)

18 06 04 13 53
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
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF   -2.765 -2.765 -2.606 -2.473 -2.466 -1.504 -2.008 -2.022 -2.419   -1.737 -2.134 -1.851 -1.710 -1.440 -1.462   -1.851 -1.849 -1.423 -1.449
ROHF   -2.687 -2.687 -2.606 -2.364 -2.353 -1.583 -1.894 -2.022     -1.737 -2.023 -1.739 -1.710 -1.440 -1.462 -1.460   -1.737    
density functional LSDA -5.030 -1.023 -1.023 -0.801 -0.575 -0.531 0.804 0.113 0.121 -0.409   0.469 -0.105 0.358   0.895 0.908   0.358 0.358    
BLYP   -1.755 -1.755 -1.553 -1.378 -1.342 0.044 -0.700 -0.695 -1.241   -0.344 -0.918 -0.483     0.137   -0.483 -0.482 0.260 0.283
B1B95   -1.676 -1.676 -1.104 -1.282 -1.132 -0.094 -0.701 -0.704 -1.158   -0.412 -0.875 -0.504   -0.011 -0.014   -0.504 -0.515 0.026 0.017
B3LYP   -1.623 -1.623 -1.430 -1.253 -1.223 0.032 -0.628 -0.628 -1.131   -0.294 -0.822 -0.420 -0.243 0.115 0.114 0.126 -0.420 -0.419 0.180 0.179
B3LYPultrafine   -1.622     -1.253 -1.223 0.032 -0.628       -0.293 -0.822 -0.420   0.115 0.114     -0.419 0.180 0.179
B3PW91   -1.591 -1.591 -1.424 -1.239 -1.206 -0.077 -0.664 -0.661 -1.118   -0.359 -0.836 -0.465         -0.465 -0.465 0.057 0.056
mPW1PW91   -1.647 -1.647 -1.483 -1.300 -1.269 -0.150 -0.731 -0.729 -1.183   -0.431 -0.897 -0.536   -0.070 -0.071   -0.520 -0.536 -0.020 -0.024
M06-2X   -1.597 -1.596 -1.379 -1.181 -1.155 -0.060 -0.640 -0.642 -1.046   -0.322 -0.781 -0.401   0.013 0.029     -0.397 0.042 0.053
PBEPBE   -1.635 -1.635 -1.454 -1.266 -1.228 0.067 -0.630 -0.622 -1.127   -0.297 -0.817 -0.413   0.153 0.161   -0.412 -0.412 0.265 0.283
PBEPBEultrafine   -1.635     -1.266 -1.228 0.067 -0.630       -0.297 -0.817 -0.413   0.153 0.161     -0.412 0.265 0.284
PBE1PBE   -1.671 -1.671 -1.501 -1.316 -1.316 -0.144 -0.744 -0.742 -1.197   -0.438 -0.906 -0.542   -0.062 -0.064     -0.542 -0.010 -0.015
HSEh1PBE   -1.689 -1.690 -1.513 -1.330 -1.299 -0.146 -0.750 -0.749 -1.209   -0.438 -0.915 -0.549   -0.062 -0.067     -0.548 -0.012 -0.017
TPSSh   -1.618 -1.618 -1.475 -1.310 -1.278 -0.169 -0.756   -1.199   -0.456 -0.922 -0.566   -0.096 -0.090     -0.566 -0.023 -0.012
wB97X-D     -1.594   -1.216   -0.047   -0.633     -0.328 0.104 -0.446     0.022       0.071 0.043
B97D3   -1.616     -1.261   0.054   -0.620   0.107 -0.300   -0.427     0.141       0.264 0.255
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 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 cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2   -2.300 -2.300 -2.044 -1.762 -1.645 -0.379 -1.105 -0.963 -1.351   -0.654 -1.115 -0.529   -0.022 0.086   -0.528 -0.525 0.034 0.127
MP2=FULL   -2.300 -2.300 -2.044 -1.762 -1.648 -0.379 -1.104 -0.962 -1.349   -0.653 -1.117 -0.546   -0.022 0.083     -0.528 0.035 0.123
ROMP2         -1.754         -1.355           -0.025       -0.534    
MP3         -1.794   -1.672         -0.737 -1.140 -0.601           -0.598    
MP3=FULL         -1.795   -0.512         -0.738 -1.143 -0.622           -0.603    
MP4   -2.264     -1.721       -0.935     -0.640 -1.084 -0.504   -0.017 0.080     -0.499    
MP4=FULL   -2.264     -1.722       -0.936       -1.087 -0.526   -0.018 0.076     -0.501    
B2PLYP   -1.903 -1.903 -1.690 -1.483 -1.430 -0.175 -0.857 -0.814 -1.277   -0.486 -0.989 -0.533   -0.001 0.030     -0.531 0.064  
B2PLYP=FULL   -1.903 -1.903 -1.690 -1.484 -1.431 -0.174 -0.857 -0.814 -1.276   -0.486 -0.989 -0.538   -0.001 0.030     -0.532 0.064  
Configuration interaction CID   -2.368 -2.368 -2.135 -1.866     -1.263                       -0.783    
CISD     -2.360 -2.128 -1.853     -1.252                       -0.778    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 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 cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -2.312 -7.872 -2.070 -1.772 -1.663 -0.486 -1.148 -1.019 -1.382   -0.736 -1.151 -0.628   -0.156 -0.101   -0.628 -0.625    
QCISD(T)         -1.743             -0.670 -1.104 -0.541   -0.051 0.029   -0.541 -0.538    
QCISD(T)=FULL         -1.744   -0.412           -1.107 -0.563 -0.303 -0.052 0.024 0.050   -0.541    
QCISD(TQ)         -1.751   -0.418           -1.106     -0.056 0.017     -0.545    
QCISD(TQ)=FULL         -1.752   -0.419           -1.110 -0.571   -0.058 0.012          
Coupled Cluster CCD   -2.324 -2.324 -2.080 -1.792 -1.677 -0.522 -1.167 -1.029 -1.395   -0.750 -1.159 -0.638   -0.177     -0.638 -0.634    
CCSD         -1.783               -1.156 -0.635 -0.409 -0.166 -0.110     -0.632    
CCSD=FULL         -1.784                 -0.657 -0.418 -0.167 -0.115     -0.637    
CCSD(T)         -1.746             -0.673 -1.106 -0.544 -0.297 -0.055 0.025 0.052 -0.544 -0.540    
CCSD(T)=FULL         -1.748             -0.674 -1.109 -0.566 -0.305 -0.056 0.021     -0.544    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 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 cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ 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 -2.122 -2.034 -1.918 -1.824 -2.080 -2.076     -1.713
density functional B3LYP -0.935 -0.822 -0.655 -0.519 -0.882 -0.881     -0.253
PBEPBE                 -0.248
Moller Plesset perturbation MP2 -1.447 -1.227 -1.163 -0.937 -1.389 -1.383     -0.355
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.