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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HF/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -35.0883439     -35.3938286     0.3054847     0.0000000 35.3938286
cm-1   3705.5     3387.0     318.5      
eV -954.802 0.459 -954.343 -963.115 0.420 -962.695 8.313 0.039 8.352 0.000 963.115
A scaling factor of 0.9034 was used for the vibrational zero-point energy (VZPE).