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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

TPSSh/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6968747     -139.0375250     0.3406503     0.0000000 139.0375250
cm-1   5670.6     5170.9     499.7      
eV -3774.134 0.703 -3773.431 -3783.403 0.641 -3782.762 9.270 0.062 9.332 0.000 3783.403
A scaling factor of 0.9621 was used for the vibrational zero-point energy (VZPE).