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. 2022 Sep 2;28(9):285. doi: 10.1007/s00894-022-05258-w

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© The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2022, Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

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Fig. 7 — Optimised geometries of caffeine-water complexes using the B3LYP/6-311G(d,p)//B3LYP/6-31G(d) level of theory. Values in parenthesis are given by comparison of the energies from a frequency calculation using the B3LYP/6-311G(d,p) at the fully optimised geometry using B3LYP/6-31G(d). Red dotted lines indicate the H-bonds formed