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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP3=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4850770     -957.7785289     0.2934519     0.0000000 957.7785289
cm-1   3761.1     3387.6     373.5      
eV -26054.494 0.466 -26054.028 -26062.479 0.420 -26062.059 7.985 0.046 8.032 0.000 26062.479
A scaling factor of 0.9383 was used for the vibrational zero-point energy (VZPE).