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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4912858     -957.7835527     0.2922670     0.0000000 957.7835527
cm-1   3763.3     3386.2     377.1      
eV -26054.663 0.467 -26054.196 -26062.616 0.420 -26062.196 7.953 0.047 8.000 0.000 26062.616
A scaling factor of 0.9498 was used for the vibrational zero-point energy (VZPE).