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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 -957.5389282     -957.8358964     0.2969682     0.0000000 957.8358964
cm-1   3787.3     3395.8     391.4      
eV -26055.959 0.470 -26055.490 -26064.040 0.421 -26063.619 8.081 0.049 8.129 0.000 26064.040
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).