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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD(T)=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5088008     -957.7959927     0.2871919     0.0000000 957.7959927
cm-1   3914.0     3537.6     376.3      
eV -26055.140 0.485 -26054.654 -26062.954 0.439 -26062.516 7.815 0.047 7.862 0.000 26062.954
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).