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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -954.0768254     -954.4021943     0.3253689     0.0000000 954.4021943
cm-1   3566.7     3226.0     340.6      
eV -25961.751 0.442 -25961.309 -25970.604 0.400 -25970.204 8.854 0.042 8.896 0.000 25970.604
A scaling factor of 0.9649 was used for the vibrational zero-point energy (VZPE).