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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBEPBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.2169655     -958.5257680     0.3088025     0.0000000 958.5257680
cm-1   3666.2     3281.8     384.4      
eV -26074.410 0.455 -26073.955 -26082.813 0.407 -26082.406 8.403 0.048 8.451 0.000 26082.813
A scaling factor of 0.9862 was used for the vibrational zero-point energy (VZPE).