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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBEPBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.3479707     -958.6477204     0.2997497     0.0000000 958.6477204
cm-1   3721.1     3325.5     395.6      
eV -26077.975 0.461 -26077.513 -26086.131 0.412 -26085.719 8.157 0.049 8.206 0.000 26086.131
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).