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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5547661     -957.8495538     0.2947877     0.0000000 957.8495538
cm-1   3752.2     3386.4     365.8      
eV -26056.390 0.465 -26055.925 -26064.412 0.420 -26063.992 8.022 0.045 8.067 0.000 26064.412
A scaling factor of 0.9541 was used for the vibrational zero-point energy (VZPE).