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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HSEh1PBE/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4861073     -958.7911604     0.3050532     0.0000000 958.7911604
cm-1   3707.5     3317.5     390.0      
eV -26081.733 0.460 -26081.274 -26090.034 0.411 -26089.623 8.301 0.048 8.349 0.000 26090.034
A scaling factor of 0.9618 was used for the vibrational zero-point energy (VZPE).