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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4996957     -957.7904469     0.2907513     0.0000000 957.7904469
cm-1   3745.3     3400.1     345.2      
eV -26054.892 0.464 -26054.427 -26062.804 0.422 -26062.382 7.912 0.043 7.955 0.000 26062.804
A scaling factor of 0.9525 was used for the vibrational zero-point energy (VZPE).