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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4699047     -957.7652011     0.2952964     0.0000000 957.7652011
cm-1   3755.4     3384.6     370.8      
eV -26054.081 0.466 -26053.616 -26062.117 0.420 -26061.697 8.035 0.046 8.081 0.000 26062.117
A scaling factor of 0.9376 was used for the vibrational zero-point energy (VZPE).