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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5461863     -957.8440334     0.2978471     0.0000000 957.8440334
cm-1   3798.6     3411.7     386.9      
eV -26056.157 0.471 -26055.686 -26064.262 0.423 -26063.839 8.105 0.048 8.153 0.000 26064.262
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).