National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ
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 -1.710 -1.440 -1.462   -1.851 -1.849
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
SVWN   -1.023     -0.575 -0.531 0.805 0.113 0.121 -0.410 0.469 -0.105 0.358   0.895 0.908     0.358
BLYP -5.347 -1.755 -1.755 -1.553 -1.379 -1.342 0.044 -0.700 -0.695 -1.241 -0.344 -0.918 -0.483         -0.483 -0.482
B1B95 -5.275 -1.670 -1.670 -1.103 -1.281 -1.251 -0.091 -0.839 -0.701 -1.151 -0.412 -0.867 -0.504   -0.011 -0.014   -0.504 -0.515
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 -0.243 0.115 0.114 0.126 -0.420 -0.419
B3LYPultrafine   -1.622     -1.253 -1.223 0.032 -0.628     -0.293 -0.822     0.115 0.114     -0.419
B3PW91 -5.304 -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
mPW1PW91 -5.371 -1.631 -1.648 -1.483 -1.284 -1.253 -0.134 -0.715 -0.729 -1.183 -0.431 -0.880 -0.520   -0.069 -0.071   -0.520 -0.536
M06-2X -5.265 -1.596 -7.489 -1.381 -1.179 -1.153 -0.059 -0.638 -0.642 -1.043 -0.321 -0.779 -0.400   0.014 0.031     -0.397
PBEPBE -5.387 -1.635 -1.635 -1.454 -1.267 -1.228 0.066 -0.630 -0.622 -1.128 -0.297 -0.817 -0.412   0.154 0.161   -0.412 -0.412
PBEPBEultrafine   -1.635     -1.267 -1.228 0.067 -0.630     -0.297 -0.817 -0.413   0.153 0.161     -0.412
PBE1PBE -5.483 -1.671 -1.671 -1.501 -1.316 -1.316 -0.144 -0.743 -0.742 -1.197 -0.437 -0.906 -0.542   -0.062 -0.063     -0.542
HSEh1PBE -5.482 -1.689 -1.690 -1.513 -1.330 -1.299   -0.750 -0.748 -1.209 -0.438 -0.915 -0.548   -0.062 -0.067     -0.548
TPSSh   -1.617 -1.617 -1.475 -1.309 -1.278 -0.169 -0.756   -1.199 -0.456 -0.922 -0.566   -0.096 -0.090     -0.566
wB97X-D     -1.595   -1.216   -0.047   -0.633   -0.327 -0.047 -0.446     0.022      
B97D3   -1.616     -1.262       -0.620             0.141      
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 cc-pV(T+d)Z cc-pCVTZ
Moller Plesset perturbation MP2 -6.448 -2.300 -2.300 -2.044 -1.762 -1.645 -0.379 -1.105 -0.963 -1.351 -0.653 -1.115 -0.528   -0.022 0.086   -0.528 -0.525
MP2=FULL -6.502 -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
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 -5.737 -1.903 -1.903 -1.690 -1.483 -1.430 -0.175 -0.857 -0.814 -1.277 -0.486 -0.988 -0.532   -0.001 0.030     -0.531
B2PLYP=FULL -5.737 -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
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ

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.