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

D. Tahchieva, D. Bakowies, R. Ramakrishnan +1

The reliability of popular density functionals was studied for the description of torsional profiles of 36 molecules: glyoxal, oxalyl halides and their thiocarbonyl derivatives. HF…