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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD(T)/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 -957.5745847     -957.8738713     0.2992866     0.0000000 957.8738713
cm-1   3724.1     3384.2     339.8      
eV -26056.930 0.462 -26056.468 -26065.074 0.420 -26064.654 8.144 0.042 8.186 0.000 26065.074
A scaling factor of 0.9778 was used for the vibrational zero-point energy (VZPE).