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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD(T)=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5078458     -957.7955349     0.2876890     0.0000000 957.7955349
cm-1   3808.4     3436.1     372.2      
eV -26055.114 0.472 -26054.641 -26062.942 0.426 -26062.516 7.828 0.046 7.875 0.000 26062.942
A scaling factor of 0.9707 was used for the vibrational zero-point energy (VZPE).