Benchmarking quantum chemical methods with X-ray structures via structure-specific restraints
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DOI: 10.1107/s2052252525004543
Abstract: Single-crystal X-ray structures measured at around 20 K to high resolution were refined with structure-specific restraints from quantum chemical molecule-in-cluster and full-periodic computations, which permits benchmarking levels of theory of varying sophistication. Restraints can then ‘augment’… read more here.
Keywords: benchmarking quantum; quantum chemical; ray structures; specific restraints ... See more keywords