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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

M06-2X/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6396416     -958.9456770     0.3060354     0.0000000 958.9456770
cm-1   3725.2     3303.4     421.7      
eV -26085.911 0.462 -26085.449 -26094.239 0.410 -26093.829 8.328 0.052 8.380 0.000 26094.239
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).