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The reliability of popular density functionals was studied for thedescription of torsional profiles of 36 molecules: glyoxal, oxalyl halides andtheir thiocarbonyl derivatives. HF and \textcolor{black}{eighteen} functionalsof varying complexity, from local density to range-separated hybridapproximations and double-hybrid, have been considered and benchmarked againstCCSD(T)-level rotational profiles. For molecules containing heavy halogens, allfunctionals except M05-2X and M06-2X fail to reproduce barrier heightsaccurately and a number of functionals introduce spurious minima. Dispersioncorrections show no improvement. Calibrated torsion-corrected atom-centeredpotentials rectify the shortcomings of PBE and also improve on $\sigma$-holebased intermolecular binding in dimers and crystals.

Torsional potentials of glyoxal, oxalyl halides and their thiocarbonyl derivatives: Challenges for popular density functional approximations