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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HF/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -67.4312533     -67.7686113     0.3373580     0.0000000 67.7686113
cm-1   3607.4     3281.3     326.1      
eV -1834.898 0.447 -1834.450 -1844.078 0.407 -1843.671 9.180 0.040 9.220 0.000 1844.078
A scaling factor of 0.8999 was used for the vibrational zero-point energy (VZPE).