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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

BLYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6914682     -958.9825899     0.2911217     0.0000000 958.9825899
cm-1   3683.2     3311.6     371.6      
eV -26087.322 0.457 -26086.865 -26095.243 0.411 -26094.833 7.922 0.046 7.968 0.000 26095.243
A scaling factor of 0.9923 was used for the vibrational zero-point energy (VZPE).