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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

wB97X-D/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -35.6702790     -35.9953444     0.3250654     0.0000000 35.9953444
cm-1   3842.1     3427.4     414.7      
eV -970.638 0.476 -970.161 -979.483 0.425 -979.058 8.845 0.051 8.897 0.000 979.483
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).