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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD(T)/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4919332     -957.7805934     0.2886602     0.0000000 957.7805934
cm-1   3737.8     3379.5     358.3      
eV -26054.681 0.463 -26054.217 -26062.535 0.419 -26062.116 7.855 0.044 7.899 0.000 26062.535
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).