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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD=FULL/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.6448675     -957.9434447     0.2985772     0.0000000 957.9434447
cm-1   3697.7     3343.4     354.3      
eV -26058.842 0.458 -26058.384 -26066.967 0.415 -26066.552 8.125 0.044 8.169 0.000 26066.967
A scaling factor of 0.9416 was used for the vibrational zero-point energy (VZPE).