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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

BLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6901820     -958.9811548     0.2909729     0.0000000 958.9811548
cm-1   3697.4     3322.2     375.2      
eV -26087.287 0.458 -26086.828 -26095.204 0.412 -26094.792 7.918 0.047 7.964 0.000 26095.204
A scaling factor of 0.9919 was used for the vibrational zero-point energy (VZPE).