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Calculated Electron Affininty for CH4 (Methane)

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  
PM3  
composite G2 -0.588
G3 0.198
G3B3 -0.350
G4 -0.603
CBS-Q 0.112

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
hartree fock HF -17.787 -6.188 -6.188 -5.987 -5.920 -5.894 -2.446 -4.128 -4.133 -5.988 -3.899 -4.836 -3.728 -3.034 -0.992 -0.828
density functional LSDA -11.696 -4.895 -4.895 -4.309 -4.310 -4.310 -1.306 -2.542 -2.553 -4.275 -2.309 -3.152 -2.244   -0.214 -0.122
SVWN   -4.895     -4.310 -4.310 -1.306 -2.542 -2.553 -4.275   -3.152 -2.244   -0.214 -0.122
BLYP -11.596 -5.262 -5.262 -4.823 -4.826 -4.834 -1.885 -3.140 -3.150 -4.792 -2.868 -3.715 -2.824   -0.706 -0.599
B1B95 -11.969 -5.549 -5.549 -5.163 -5.170 -5.170 -2.005 -3.405 -3.415 -5.140 -3.172 -4.034 -3.076   -0.737 -0.564
B3LYP -11.367 -5.299 -5.299 -4.877 -4.884 -4.891 -1.833 -3.143 -3.152 -4.856 -2.891 -3.739 -2.820 -2.249 -0.642 -0.530
B3LYPultrafine   -5.299     -4.885 -4.891 -1.833 -3.143     -2.890 -3.739 -2.819   -0.642 -0.529
B3PW91 -11.661 -5.260 -5.260 -4.878 -4.879 -4.878 -1.879 -3.192 -3.201 -4.848 -2.941 -3.791 -2.873   -0.647 -0.529
mPW1PW91 -11.542 -5.324 -5.324 -4.954 -4.954 -4.953 -1.911 -3.252 -3.261 -4.925 -3.006 -3.858 -2.933   -0.663 -0.540
M06-2X -12.238 -5.776 -11.702 -5.157 -5.173 -5.174 -1.829 -3.286 -3.298 -5.137 -3.131 -3.920 -2.969   -0.803 -0.761
PBEPBE -11.443 -5.171 -5.171 -4.762 -4.759 -4.760 -1.811 -3.095 -3.104 -4.723 -2.826 -3.678 -2.783   -0.595 -0.482
PBEPBEultrafine   -5.171     -4.759 -4.760 -1.811 -3.096     -2.826 -3.679 -2.783   -0.595 -0.481
PBE1PBE -12.030 -5.350 -5.350 -4.976 -4.976 -5.131 -1.908 -3.263 -3.271 -4.947 -3.014 -3.868 -2.939   -0.654 -0.532
HSEh1PBE -11.984 -5.359 -5.359 -4.961 -4.964 -4.963 -1.896 -3.230 -3.239 -4.933 -2.983 -3.840 -2.910   -0.648 -0.526
TPSSh -10.721 -5.230 -5.230 -4.927 -4.924 -4.912 -2.014 -3.363 -3.368 -4.886 -3.092 -3.934 -3.038 -2.452 -0.709 -0.580
wB97X-D -11.661 -5.506 -5.507 -5.142 -5.137 -5.126 -2.132 -3.456 -3.465 -5.108 -3.273 -4.068 -3.182 -2.621 -0.838 -0.233
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
Moller Plesset perturbation MP2 -17.834 -6.803 -6.803 -5.835 -5.835 -5.774 -2.190 -3.670 -3.619 -5.667 -3.423 -4.302 -3.196 -2.567 -0.831 -0.697
MP2=FULL -17.838 -6.807 -6.807 -5.837 -5.841 -5.787 -2.192 -3.673 -3.623 -5.686 -3.428 -4.309 -3.210 -2.575 -0.832 -0.698
MP3         -5.840   -2.187       -3.429 -4.308 -3.204      
MP3=FULL   -6.846 -6.846 -5.835 -5.846 -5.794 -2.189 -3.679 -3.632 -5.693 -3.434 -4.315 -3.219   -0.824 -0.693
MP4   -6.788     -5.770       -3.581   -3.380 -4.260 -3.151   -0.803 -0.673
MP4=FULL   -6.790     -5.777       -3.586     -4.268 -3.167   -0.804 -0.674
B2PLYP -12.375 -5.714 -5.714 -5.280 -5.286 -5.273 -2.029 -3.411 -3.400 -5.216 -3.165 -4.023 -3.034   -0.776 -0.655
B2PLYP=FULL -34.572 -5.715 -5.715 -5.281 -5.289 -5.278 -2.030 -3.412 -3.401 -5.223 -3.166 -4.026 -3.038   -0.777 -0.655
B2PLYP=FULLultrafine -36.781 -5.840 -5.840 -5.424 -5.447 -5.450 -2.127 -3.573 -3.579 -5.417 -3.331 -4.211 -3.218   -0.836 -0.704
Configuration interaction CID   -6.812 -6.812 -5.855 -5.871     -3.755                
CISD   -6.647 -6.647 -5.807 -5.827     -3.748                
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
Quadratic configuration interaction QCISD   -6.115 -6.115 -5.705 -5.708 -5.668 -2.184 -3.685 -3.642 -5.567 -3.440 -4.317 -3.221   -0.817 -0.683
QCISD(T)         -5.663     -3.640     -3.385 -4.261 -3.157   -0.796 -0.665
QCISD(T)=FULL         -5.671   -2.157         -4.269 -3.173 -2.534 -0.796  
QCISD(TQ)         -5.663   -2.152         -4.257 -3.156 -2.524 -0.795  
QCISD(TQ)=FULL         -5.672   -2.155         -4.265 -3.172   -0.795 -0.666
Coupled Cluster CCD   -6.821 -6.821 -5.826 -5.833 -5.778 -2.201 -3.698 -3.656 -5.678 -3.455 -4.333 -3.239   -0.834 -0.700
CCSD         -5.722         -5.582 -3.443 -4.320 -3.224 -2.587 -0.818 -0.685
CCSD=FULL         -5.730         -5.609 -3.448 -4.328 -3.239 -2.596 -0.819 -0.687
CCSD(T)         -5.668 -5.626   -3.641     -3.386 -4.262 -3.158 -2.525 -0.796 -0.665
CCSD(T)=FULL         9.499           -3.391 -4.270 -3.174 -2.534 -0.797 -0.667
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

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 -8.216 -8.126 -3.827 -3.837 -5.987 -5.985
density functional B3LYP -8.710 -8.565 -2.862 -2.865 -5.060 -5.060
wB97X-D -7.740 -7.622 -3.243 -3.234 -5.294 -5.292
Moller Plesset perturbation MP2 -8.340 -8.219 -3.423 -3.406 -6.285 -6.384
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.