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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.1663503     -957.4734557     0.3071055     0.0000000 957.4734557
cm-1   3593.4     3255.5     338.0      
eV -26045.821 0.446 -26045.375 -26054.178 0.404 -26053.774 8.357 0.042 8.399 0.000 26054.178
A scaling factor of 0.9636 was used for the vibrational zero-point energy (VZPE).