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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5498984     -957.8541729     0.3042745     0.0000000 957.8541729
cm-1   3753.3     3393.3     359.9      
eV -26056.258 0.465 -26055.793 -26064.538 0.421 -26064.117 8.280 0.045 8.324 0.000 26064.538
A scaling factor of 0.9645 was used for the vibrational zero-point energy (VZPE).