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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP=FULLultrafine/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     -958.6781546     0.2995607     0.0000000 958.6781546
cm-1   3910.7     3522.9     387.8      
eV -26078.808 0.485 -26078.323 -26086.959 0.437 -26086.522 8.151 0.048 8.200 0.000 26086.959
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).