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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2=FULL/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.1498312     -957.4544120     0.3045808     0.0000000 957.4544120
cm-1   3678.6     3316.3     362.3      
eV -26045.371 0.456 -26044.915 -26053.660 0.411 -26053.248 8.288 0.045 8.333 0.000 26053.660
A scaling factor of 0.9501 was used for the vibrational zero-point energy (VZPE).