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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD(T)=FULL/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 -957.5904549     -957.8893634     0.2989084     0.0000000 957.8893634
cm-1   3699.9     3356.6     343.3      
eV -26057.361 0.459 -26056.903 -26065.495 0.416 -26065.079 8.134 0.043 8.176 0.000 26065.495
A scaling factor of 0.9701 was used for the vibrational zero-point energy (VZPE).