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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5230444     -957.8138564     0.2908121     0.0000000 957.8138564
cm-1   3789.4     3423.5     365.9      
eV -26055.527 0.470 -26055.057 -26063.441 0.424 -26063.016 7.913 0.045 7.959 0.000 26063.441
A scaling factor of 0.9502 was used for the vibrational zero-point energy (VZPE).