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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5634636     -957.8569681     0.2935045     0.0000000 957.8569681
cm-1   3707.2     3379.4     327.8      
eV -26056.627 0.460 -26056.167 -26064.614 0.419 -26064.195 7.987 0.041 8.027 0.000 26064.614
A scaling factor of 0.9445 was used for the vibrational zero-point energy (VZPE).