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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5144953     -957.8049370     0.2904417     0.0000000 957.8049370
cm-1   3742.1     3394.8     347.3      
eV -26055.294 0.464 -26054.831 -26063.198 0.421 -26062.777 7.903 0.043 7.946 0.000 26063.198
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).