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XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for CH3F (Methyl fluoride)
Experimental Ionization Energy is 12.5 ± 0.04 eVPlease note! These calculated ionizataion 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.
Ionization Energies in eV
semi-empirical | AM1 | |
---|---|---|
PM3 | ||
PM6 | ||
composite | G3 | 12.395 |
G3B3 | 12.459 | |
G4 | 12.415 | |
CBS-Q | 12.374 |
Ionization Energies in eV
Ionization Energies in eV
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 11.911 | 11.907 | 11.699 | ||||||
density functional | BLYP | 11.925 | ||||||||
B1B95 | 12.119 | |||||||||
B3LYP | 12.499 | 12.211 | 12.546 | 12.284 | 12.524 | 12.518 | 12.262 | |||
B3LYPultrafine | 12.262 | |||||||||
B3PW91 | 12.188 | |||||||||
mPW1PW91 | 12.185 | |||||||||
M06-2X | 12.392 | |||||||||
PBEPBE | 11.919 | |||||||||
PBEPBEultrafine | 11.919 | |||||||||
PBE1PBE | 12.129 | |||||||||
HSEh1PBE | 12.136 | |||||||||
TPSSh | 12.080 | |||||||||
wB97X-D | 12.548 | 12.241 | 12.582 | 12.295 | 12.593 | 12.588 | 12.226 | |||
B97D3 | 12.020 | |||||||||
Moller Plesset perturbation | MP2 | 13.115 | 12.212 | 13.069 | 12.268 | 13.183 | 12.439 | |||
MP2=FULL | 12.444 | |||||||||
B2PLYP | 12.272 | |||||||||
B2PLYP=FULL | 12.274 |