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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HSEh1PBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4520678     -958.7602820     0.3082143     0.0000000 958.7602820
cm-1   3746.4     3337.9     408.5      
eV -26080.807 0.464 -26080.343 -26089.194 0.414 -26088.780 8.387 0.051 8.438 0.000 26089.194
A scaling factor of 0.9604 was used for the vibrational zero-point energy (VZPE).