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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD/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 -957.5574688     -957.8594857     0.3020168     0.0000000 957.8594857
cm-1   3724.0     3384.6     339.4      
eV -26056.464 0.462 -26056.002 -26064.682 0.420 -26064.263 8.218 0.042 8.260 0.000 26064.682
A scaling factor of 0.9687 was used for the vibrational zero-point energy (VZPE).