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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4382096     -957.7256402     0.2874306     0.0000000 957.7256402
cm-1   3779.4     3427.9     351.5      
eV -26053.219 0.469 -26052.750 -26061.040 0.425 -26060.615 7.821 0.044 7.865 0.000 26061.040
A scaling factor of 0.943 was used for the vibrational zero-point energy (VZPE).