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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 -958.6087687     -958.9150347     0.3062660     0.0000000 958.9150347
cm-1   3734.8     3337.5     397.3      
eV -26085.071 0.463 -26084.608 -26093.405 0.414 -26092.991 8.334 0.049 8.383 0.000 26093.405
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).