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Cover Image, Volume 118, Issue 5
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25467
Subject(s) - conformational isomerism , cover (algebra) , coupled cluster , dispersion (optics) , computer science , statistical physics , physics , chemistry , molecule , theoretical physics , computational chemistry , quantum mechanics , engineering , mechanical engineering
Accurate calculations of small molecules require sampling multiple thermally‐accessible conformers. Typical conformer sampling uses classical force fields such as MMFF94 or UFF. By considering up to 250 conformers for 700 small molecules using force fields, semiempirical quantum chemistry, and dispersion‐corrected DFT, Geoffrey Hutchison and colleagues, in article e25512, find that approximate methods yield extremely poor statistical correlation with dispersion‐corrected DFT for both energies and geometries. Based on differences in the potential energy surfaces and small energetic separations between different conformer geometries (a few kcal/mol), the authors advocate using the highest quality computational methods possible for conformer generation. The results suggest a need for fast and accurate methods for conformer generation. (DOI: 10.1002/qua.25512 )