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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.5334341     -958.8340186     0.3005846     0.0000000 958.8340186
cm-1   3699.1     3328.6     370.4      
eV -26083.021 0.459 -26082.563 -26091.201 0.413 -26090.788 8.179 0.046 8.225 0.000 26091.201
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).