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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.3706737     -958.6703335     0.2996598     0.0000000 958.6703335
cm-1   3723.5     3354.8     368.6      
eV -26078.592 0.462 -26078.131 -26086.746 0.416 -26086.330 8.154 0.046 8.200 0.000 26086.746
A scaling factor of 0.9524 was used for the vibrational zero-point energy (VZPE).