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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.8233927     -959.1276535     0.3042608     0.0000000 959.1276535
cm-1   3686.7     3292.6     394.1      
eV -26090.911 0.457 -26090.454 -26099.191 0.408 -26098.783 8.279 0.049 8.328 0.000 26099.191
A scaling factor of 0.9666 was used for the vibrational zero-point energy (VZPE).