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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

TPSSh/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 -958.7524515     -959.0529586     0.3005071     0.0000000 959.0529586
cm-1   3689.8     3323.0     366.8      
eV -26088.981 0.457 -26088.524 -26097.158 0.412 -26096.746 8.177 0.045 8.223 0.000 26097.158
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).