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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

TPSSh/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7843049     -959.0875991     0.3032942     0.0000000 959.0875991
cm-1   3708.0     3340.0     368.0      
eV -26089.848 0.460 -26089.388 -26098.101 0.414 -26097.687 8.253 0.046 8.299 0.000 26098.101
A scaling factor of 0.9724 was used for the vibrational zero-point energy (VZPE).