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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B1B95/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -948.3633711     -948.6516350     0.2882638     0.0000000 948.6516350
cm-1   3403.7     3290.9     112.8      
eV -25806.280 0.422 -25805.858 -25814.124 0.408 -25813.716 7.844 0.014 7.858 0.000 25814.124
A scaling factor of 0.883 was used for the vibrational zero-point energy (VZPE).