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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -952.6345673     -952.9469457     0.3123784     0.0000000 952.9469457
cm-1   3499.1     3214.6     284.5      
eV -25922.505 0.434 -25922.071 -25931.005 0.399 -25930.607 8.500 0.035 8.536 0.000 25931.005
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).