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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.3686206     -958.6656254     0.2970047     0.0000000 958.6656254
cm-1   3913.7     3532.7     381.0      
eV -26078.536 0.485 -26078.051 -26086.618 0.438 -26086.180 8.082 0.047 8.129 0.000 26086.618
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).