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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 -958.2863928     -958.5821480     0.2957552     0.0000000 958.5821480
cm-1   3709.4     3330.8     378.7      
eV -26076.299 0.460 -26075.839 -26084.347 0.413 -26083.934 8.048 0.047 8.095 0.000 26084.347
A scaling factor of 0.9863 was used for the vibrational zero-point energy (VZPE).