Open AccessThe INV24 test set: how well do quantum-chemical methods describe inversion and racemization barriers?
Author(s) -
Lars Goerigk,
Rahul Sharma
Publication year - 2016
Publication title -
canadian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.323
H-Index - 68
eISSN - 1480-3291
pISSN - 0008-4042
DOI - 10.1139/cjc-2016-0290
Subject(s) - inversion (geology) , racemization , basis set , ab initio , chemistry , quantum chemical , wave function , intramolecular force , quantum , computational chemistry , statistical physics , density functional theory , molecule , quantum mechanics , physics , stereochemistry , paleontology , organic chemistry , structural basin , biology
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