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

Calculated Electron Affininty for CH (Methylidyne)

Experimental Electron Affinity is 1.238 ± 0.0078 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 PM3  
PM6  
composite CBS-Q 1.177
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
hartree fock HF -5.297 -0.539 -0.539 -0.348 -0.449 -0.453 0.436 -0.052 -0.056 -0.438 0.297 -0.180 0.123 0.267 0.455 0.443 0.443 0.123
density functional LSDA -6.793 -1.265 -1.265 -0.952 -0.980 -0.965 0.857 -0.235 -0.218 -0.901   -0.536 0.137   0.900     0.137
BLYP -4.917 -0.308 -0.308 -0.057 -0.109 -0.107 1.295 0.472 0.472 -0.067   0.243 0.730         0.730
B1B95 -4.738 -0.120 -0.120 0.103 0.046 0.045 1.215 0.536 0.536 0.083   0.360 0.765   1.247     0.765
B3LYP -4.703 -0.082 -0.082 0.152 0.093 0.094 1.336 0.624 0.624 0.129 1.084 0.423 0.863 1.054 1.365 1.364 1.369 0.863
B3LYPultrafine         0.093                          
B3PW91 -4.572 0.135 0.135 0.341 0.285 0.287 1.401 0.775 0.775 0.318   0.593 0.994         0.994
mPW1PW91 -4.584 0.139 0.124 0.326 0.283 0.285 1.379 0.762 0.747 0.300   0.588 0.977         0.977
M06-2X         0.070                          
PBEPBE -4.730 0.013 0.013 0.246 0.197 0.199 1.497 0.732 0.732 0.237   0.532 0.978         0.978
Moller Plesset perturbation MP2FC -5.569 -0.511 -0.511 -0.237 -0.196 -0.175 0.978 0.337 0.370 0.035 0.770 0.232 0.753 0.988 1.195 1.260 1.279 0.753
MP2FU   -0.513     -0.192 -0.173 0.981 0.341 0.374     0.233 0.754 0.994 -0.157     0.754
MP3         -0.267                          
MP4   -0.643     -0.299                          
B2PLYP             1.113                      
Configuration interaction CID         -0.364     0.167                    
CISD         -0.357                          
Quadratic configuration interaction QCISD   -0.697     -0.353 -0.336 0.830 0.188 0.216     0.080 0.607         0.607
QCISD(T)         -0.356             0.082 0.640         0.640
Coupled Cluster CCD   -0.705     -0.363 -0.342 0.792 0.179       0.077 0.599         0.599
CCSD(T)         -0.357             0.082 0.639     1.169   0.639
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 0.146 0.041 0.298 0.190 0.170 0.176
density functional B3LYP 0.690 0.623 0.881 0.817 0.766 0.760
Moller Plesset perturbation MP2FC 0.338 0.369 0.552 0.571 0.402 0.410
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.