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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4226061     -957.7178307     0.2952246     0.0000000 957.7178307
cm-1   3743.9     3373.6     370.3      
eV -26052.794 0.464 -26052.330 -26060.828 0.418 -26060.409 8.033 0.046 8.079 0.000 26060.828
A scaling factor of 0.9258 was used for the vibrational zero-point energy (VZPE).