Skip to main content
. Author manuscript; available in PMC: 2014 Dec 22.
Published in final edited form as: Theochem. 2009 May 30;902(1-3):5–14. doi: 10.1016/j.theochem.2009.01.031

Table 5.

BHandHLYP/aug-cc-pVDZ zero-point corrected absolute energies (in Hartrees) for the monochlorinated phenols and monochlorinated phenoxyl radicals.

Compound Energy (Hartrees)
o-Chlorophenol −766.83867
m-Chlorophenol −766.837384
p-Chlorophenol −766.836646
o-Chlorophenoxyl radical −766.208446
m-Chlorphenoxyl radical −766.209273
p-Chlorophenoxyl radical −766.211155