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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5446728     -957.8360680     0.2913953     0.0000000 957.8360680
cm-1   3771.5     3415.7     355.8      
eV -26056.116 0.468 -26055.648 -26064.045 0.423 -26063.621 7.929 0.044 7.973 0.000 26064.045
A scaling factor of 0.9788 was used for the vibrational zero-point energy (VZPE).