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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HSEh1PBE/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 -958.4071282     -958.7096478     0.3025196     0.0000000 958.7096478
cm-1   3702.4     3320.2     382.3      
eV -26079.584 0.459 -26079.125 -26087.816 0.412 -26087.405 8.232 0.047 8.279 0.000 26087.816
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).