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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

BLYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -948.1388274     -948.4093585     0.2705311     0.0000000 948.4093585
cm-1   3380.4     3269.5     110.9      
eV -25800.170 0.419 -25799.750 -25807.531 0.405 -25807.126 7.362 0.014 7.375 0.000 25807.531
A scaling factor of 0.9252 was used for the vibrational zero-point energy (VZPE).