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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4491382     -957.7392339     0.2900957     0.0000000 957.7392339
cm-1   3772.8     3418.5     354.3      
eV -26053.516 0.468 -26053.048 -26061.410 0.424 -26060.986 7.894 0.044 7.938 0.000 26061.410
A scaling factor of 0.9406 was used for the vibrational zero-point energy (VZPE).