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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP3=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4979520     -957.7939442     0.2959922     0.0000000 957.7939442
cm-1   3747.8     3375.7     372.1      
eV -26054.844 0.465 -26054.380 -26062.899 0.419 -26062.480 8.054 0.046 8.100 0.000 26062.899
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).