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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 -957.1459296     -957.4586153     0.3126857     0.0000000 957.4586153
cm-1   3602.5     3229.3     373.2      
eV -26045.265 0.447 -26044.819 -26053.774 0.400 -26053.374 8.509 0.046 8.555 0.000 26053.774
A scaling factor of 0.9378 was used for the vibrational zero-point energy (VZPE).