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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3PW91/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6100273     -958.9164375     0.3064102     0.0000000 958.9164375
cm-1   3723.1     3328.1     395.0      
eV -26085.105 0.462 -26084.644 -26093.443 0.413 -26093.031 8.338 0.049 8.387 0.000 26093.443
A scaling factor of 0.9584 was used for the vibrational zero-point energy (VZPE).