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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBEPBEultrafine/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.2851407     -958.5807559     0.2956152     0.0000000 958.5807559
cm-1   3715.6     3335.2     380.4      
eV -26076.265 0.461 -26075.804 -26084.309 0.414 -26083.895 8.044 0.047 8.091 0.000 26084.309
A scaling factor of 0.9835 was used for the vibrational zero-point energy (VZPE).