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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -35.4889016     -35.7817963     0.2928947     0.0000000 35.7817963
cm-1   3745.0     3432.9     312.1      
eV -965.702 0.464 -965.238 -973.672 0.426 -973.247 7.970 0.039 8.009 0.000 973.672
A scaling factor of 0.9528 was used for the vibrational zero-point energy (VZPE).