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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP3/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4734464     -957.7697038     0.2962574     0.0000000 957.7697038
cm-1   3740.1     3372.5     367.6      
eV -26054.177 0.464 -26053.714 -26062.239 0.418 -26061.821 8.062 0.046 8.107 0.000 26062.239
A scaling factor of 0.9305 was used for the vibrational zero-point energy (VZPE).