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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6113694     -958.9195674     0.3081979     0.0000000 958.9195674
cm-1   3727.1     3326.4     400.7      
eV -26085.142 0.462 -26084.680 -26093.528 0.412 -26093.116 8.386 0.050 8.436 0.000 26093.528
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).