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

Calculated Electron Affininty for C6N4 (Tetracyanoethylene)

Experimental Electron Affinity is 3.17 ± 0.2 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

Electron Affinities in eV
Methods with standard basis sets
6-31G* 6-31+G**
hartree fock HF 2.755  
density functional TPSSh   3.426
Moller Plesset perturbation MP3=FULL 2.164  
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.