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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HSEh1PBE/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.3929632     -958.6987589     0.3057956     0.0000000 958.6987589
cm-1   3730.4     3334.8     395.6      
eV -26079.199 0.463 -26078.736 -26087.520 0.413 -26087.106 8.321 0.049 8.370 0.000 26087.520
A scaling factor of 0.9543 was used for the vibrational zero-point energy (VZPE).