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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD/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 -957.6022264     -957.9007112     0.2984849     0.0000000 957.9007112
cm-1   3681.6     3347.4     334.2      
eV -26057.682 0.456 -26057.225 -26065.804 0.415 -26065.389 8.122 0.041 8.164 0.000 26065.804
A scaling factor of 0.9474 was used for the vibrational zero-point energy (VZPE).