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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

BLYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -954.2923918     -954.5857540     0.2933622     0.0000000 954.5857540
cm-1   3684.2     3249.3     434.9      
eV -25967.617 0.457 -25967.160 -25975.599 0.403 -25975.197 7.983 0.054 8.037 0.000 25975.599
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).