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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B1B95/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7986050     -959.0976417     0.2990367     0.0000000 959.0976417
cm-1   3733.9     3341.2     392.7      
eV -26090.237 0.463 -26089.774 -26098.374 0.414 -26097.960 8.137 0.049 8.186 0.000 26098.374
A scaling factor of 0.9493 was used for the vibrational zero-point energy (VZPE).