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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBEPBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.3777905     -958.6741494     0.2963589     0.0000000 958.6741494
cm-1   3690.9     3308.7     382.2      
eV -26078.786 0.458 -26078.328 -26086.850 0.410 -26086.440 8.064 0.047 8.112 0.000 26086.850
A scaling factor of 0.9931 was used for the vibrational zero-point energy (VZPE).