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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP4/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4854618     -957.7708070     0.2853452     0.0000000 957.7708070
cm-1   3744.1     3403.9     340.2      
eV -26054.504 0.464 -26054.040 -26062.269 0.422 -26061.847 7.765 0.042 7.807 0.000 26062.269
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).