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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD(T)/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5735299     -957.8660032     0.2924734     0.0000000 957.8660032
cm-1   3717.9     3386.6     331.3      
eV -26056.901 0.461 -26056.440 -26064.860 0.420 -26064.440 7.959 0.041 8.000 0.000 26064.860
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).