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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B1B95/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -954.4034684     -954.7077658     0.3042974     0.0000000 954.7077658
cm-1   3736.3     3239.8     496.5      
eV -25970.639 0.463 -25970.176 -25978.919 0.402 -25978.518 8.280 0.062 8.342 0.000 25978.919
A scaling factor of 0.9549 was used for the vibrational zero-point energy (VZPE).