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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -952.6221989     -952.9318341     0.3096351     0.0000000 952.9318341
cm-1   3596.5     3270.0     326.6      
eV -25922.168 0.446 -25921.722 -25930.594 0.405 -25930.189 8.426 0.040 8.466 0.000 25930.594
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).