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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP4/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5713674     -957.8602915     0.2889240     0.0000000 957.8602915
cm-1   3790.1     3436.4     353.7      
eV -26056.842 0.470 -26056.372 -26064.704 0.426 -26064.278 7.862 0.044 7.906 0.000 26064.704
A scaling factor of 0.9697 was used for the vibrational zero-point energy (VZPE).