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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4619438     -957.7556705     0.2937267     0.0000000 957.7556705
cm-1   3760.0     3390.6     369.4      
eV -26053.864 0.466 -26053.398 -26061.857 0.420 -26061.437 7.993 0.046 8.039 0.000 26061.857
A scaling factor of 0.9386 was used for the vibrational zero-point energy (VZPE).