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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

TPSSh/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7988931     -959.1047944     0.3059013     0.0000000 959.1047944
cm-1   3856.8     3450.2     406.5      
eV -26090.245 0.478 -26089.767 -26098.569 0.428 -26098.141 8.324 0.050 8.374 0.000 26098.569
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).