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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

wB97X-D/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.5993828     -958.9273050     0.3279222     0.0000000 958.9273050
cm-1   3821.8     3452.9     368.9      
eV -26084.816 0.474 -26084.342 -26093.739 0.428 -26093.311 8.923 0.046 8.969 0.000 26093.739
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).