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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4853064     -957.7728148     0.2875085     0.0000000 957.7728148
cm-1   3751.5     3395.5     355.9      
eV -26054.500 0.465 -26054.035 -26062.324 0.421 -26061.903 7.824 0.044 7.868 0.000 26062.324
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).