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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5490997     -957.8483062     0.2992065     0.0000000 957.8483062
cm-1   3737.8     3384.0     353.8      
eV -26056.236 0.463 -26055.773 -26064.378 0.420 -26063.958 8.142 0.044 8.186 0.000 26064.378
A scaling factor of 0.948 was used for the vibrational zero-point energy (VZPE).