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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD(T)/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5636035     -957.8538593     0.2902558     0.0000000 957.8538593
cm-1   3743.4     3378.7     364.7      
eV -26056.631 0.464 -26056.167 -26064.529 0.419 -26064.110 7.898 0.045 7.943 0.000 26064.529
A scaling factor of 0.9628 was used for the vibrational zero-point energy (VZPE).