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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBE1PBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.2773862     -958.5998463     0.3224601     0.0000000 958.5998463
cm-1   3696.3     3293.0     403.3      
eV -26076.054 0.458 -26075.596 -26084.828 0.408 -26084.420 8.775 0.050 8.825 0.000 26084.828
A scaling factor of 0.9559 was used for the vibrational zero-point energy (VZPE).