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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5455510     -957.8365019     0.2909509     0.0000000 957.8365019
cm-1   3663.5     3323.4     340.1      
eV -26056.140 0.454 -26055.685 -26064.057 0.412 -26063.645 7.917 0.042 7.959 0.000 26064.057
A scaling factor of 0.9531 was used for the vibrational zero-point energy (VZPE).