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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4779718     -957.7698428     0.2918710     0.0000000 957.7698428
cm-1   3727.8     3375.5     352.3      
eV -26054.301 0.462 -26053.838 -26062.243 0.419 -26061.824 7.942 0.044 7.986 0.000 26062.243
A scaling factor of 0.9414 was used for the vibrational zero-point energy (VZPE).