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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.1415202     -957.4468415     0.3053212     0.0000000 957.4468415
cm-1   3646.2     3334.8     311.4      
eV -26045.145 0.452 -26044.693 -26053.454 0.413 -26053.040 8.308 0.039 8.347 0.000 26053.454
A scaling factor of 0.9653 was used for the vibrational zero-point energy (VZPE).