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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HF/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -30.1446043     -30.4563664     0.3117621     0.0000000 30.4563664
cm-1   5763.9     5284.7     479.3      
eV -820.276 0.715 -819.562 -828.760 0.655 -828.105 8.483 0.059 8.543 0.000 828.760
A scaling factor of 0.898 was used for the vibrational zero-point energy (VZPE).