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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -952.6232928     -952.9420331     0.3187404     0.0000000 952.9420331
cm-1   3603.4     3263.6     339.8      
eV -25922.198 0.447 -25921.751 -25930.871 0.405 -25930.467 8.673 0.042 8.715 0.000 25930.871
A scaling factor of 0.9723 was used for the vibrational zero-point energy (VZPE).