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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -67.6004407     -67.9091658     0.3087251     0.0000000 67.9091658
cm-1   3657.2     3344.7     312.6      
eV -1839.502 0.453 -1839.048 -1847.902 0.415 -1847.488 8.401 0.039 8.440 0.000 1847.902
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).