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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HSEh1PBE/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -953.9959341     -954.3062338     0.3102997     0.0000000 954.3062338
cm-1   3749.9     3247.9     502.0      
eV -25959.550 0.465 -25959.085 -25967.993 0.403 -25967.591 8.444 0.062 8.506 0.000 25967.993
A scaling factor of 0.9599 was used for the vibrational zero-point energy (VZPE).