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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HF/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.1509014     -957.4495462     0.2986448     0.0000000 957.4495462
cm-1   3708.0     3354.5     353.5      
eV -26045.401 0.460 -26044.941 -26053.527 0.416 -26053.111 8.127 0.044 8.170 0.000 26053.527
A scaling factor of 0.9101 was used for the vibrational zero-point energy (VZPE).