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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.7046327     -958.0063051     0.3016724     0.0000000 958.0063051
cm-1   3668.2     3302.0     366.2      
eV -26060.468 0.455 -26060.014 -26068.677 0.409 -26068.268 8.209 0.045 8.254 0.000 26068.677
A scaling factor of 0.9412 was used for the vibrational zero-point energy (VZPE).