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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP=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 -958.3785939     -958.6781569     0.2995630     0.0000000 958.6781569
cm-1   3719.1     3349.7     369.3      
eV -26078.808 0.461 -26078.347 -26086.959 0.415 -26086.544 8.152 0.046 8.197 0.000 26086.959
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).