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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5551186     -957.8526122     0.2974936     0.0000000 957.8526122
cm-1   3736.6     3387.1     349.4      
eV -26056.400 0.463 -26055.937 -26064.495 0.420 -26064.075 8.095 0.043 8.139 0.000 26064.495
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).