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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBEPBEultrafine/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.2879188     -958.5869191     0.2990003     0.0000000 958.5869191
cm-1   3715.8     3330.1     385.7      
eV -26076.340 0.461 -26075.880 -26084.477 0.413 -26084.064 8.136 0.048 8.184 0.000 26084.477
A scaling factor of 0.9886 was used for the vibrational zero-point energy (VZPE).