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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5258555     -957.8234763     0.2976208     0.0000000 957.8234763
cm-1   3740.4     3397.2     343.2      
eV -26055.604 0.464 -26055.140 -26063.702 0.421 -26063.281 8.099 0.043 8.141 0.000 26063.702
A scaling factor of 0.959 was used for the vibrational zero-point energy (VZPE).