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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.6003189     -957.8997879     0.2994690     0.0000000 957.8997879
cm-1   3689.9     3343.8     346.1      
eV -26057.630 0.457 -26057.172 -26065.779 0.415 -26065.364 8.149 0.043 8.192 0.000 26065.779
A scaling factor of 0.9455 was used for the vibrational zero-point energy (VZPE).