Journal
ORGANIC LETTERS
Volume 8, Issue 25, Pages 5753-5755Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ol062318n
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It has recently been pointed out that current density functionals are inaccurate for computing stereoelectronic effects and energy differences of isomerization reactions and isodesmic reactions involving alkanes; this has been interpreted as an incorrect prediction of medium-range correlation energies. This letter shows that the recently published M05-2X functional has good accuracy for all three of the recently highlighted problems and should be useful for a wide variety of problems in organic chemistry.
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