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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.1431412     -957.4478564     0.3047151     0.0000000 957.4478564
cm-1   3705.3     3341.0     364.4      
eV -26045.189 0.459 -26044.730 -26053.481 0.414 -26053.067 8.292 0.045 8.337 0.000 26053.481
A scaling factor of 0.9568 was used for the vibrational zero-point energy (VZPE).