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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5235434     -957.8211654     0.2976220     0.0000000 957.8211654
cm-1   3751.0     3384.5     366.5      
eV -26055.541 0.465 -26055.076 -26063.639 0.420 -26063.220 8.099 0.045 8.144 0.000 26063.639
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).