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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYP/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -68.1831981     -68.5091157     0.3259175     0.0000000 68.5091157
cm-1   3610.8     3257.7     353.1      
eV -1855.359 0.448 -1854.911 -1864.228 0.404 -1863.824 8.869 0.044 8.912 0.000 1864.228
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).