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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

BLYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7014831     -958.9904117     0.2889286     0.0000000 958.9904117
cm-1   3660.7     3296.2     364.5      
eV -26087.594 0.454 -26087.140 -26095.456 0.409 -26095.048 7.862 0.045 7.907 0.000 26095.456
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).