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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

wB97X-D/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6944958     -958.9975813     0.3030856     0.0000000 958.9975813
cm-1   3870.3     3482.5     387.7      
eV -26087.404 0.480 -26086.924 -26095.651 0.432 -26095.220 8.247 0.048 8.295 0.000 26095.651
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).