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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

wB97X-D/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -68.1744948     -68.5052205     0.3307256     0.0000000 68.5052205
cm-1   3844.5     3460.3     384.2      
eV -1855.122 0.477 -1854.646 -1864.122 0.429 -1863.693 9.000 0.048 9.047 0.000 1864.122
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).