Conformational energies of reference organic molecules: benchmarking of common efficient computation...
Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory
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Publisher
Cham: Springer International Publishing
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Language
English
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Cham: Springer International Publishing
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Contents
We selected 145 reference organic molecules that include model fragments used in computer-aided drug design. We calculated 158 conformational energies and barriers using force fields, with wide applicability in commercial and free softwares and extensive application on the calculation of conformational energies of organic molecules, e.g. the UFF an...
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Full title
Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory
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TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_10618395
Permalink
https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_10618395
Other Identifiers
ISSN
0920-654X
E-ISSN
1573-4951
DOI
10.1007/s10822-023-00513-5
