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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CID/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.1400310     -957.4556804     0.3156494     0.0000000 957.4556804
cm-1   3615.3     3239.9     375.4      
eV -26045.105 0.448 -26044.657 -26053.694 0.402 -26053.292 8.589 0.047 8.636 0.000 26053.694
A scaling factor of 0.9352 was used for the vibrational zero-point energy (VZPE).