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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBEPBE/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     -958.5807585     0.2956178     0.0000000 958.5807585
cm-1   3723.9     3340.3     383.7      
eV -26076.265 0.462 -26075.803 -26084.309 0.414 -26083.895 8.044 0.048 8.092 0.000 26084.309
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).