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The parameters entering such models, specifically harmonic local-mode frequencies and harmonic coupling constants, are provided by vibrational maps, which have been parameterized against computational data for small molecules as well as experimental data. Here, we put forward a novel approach for assessing the quality of these harmonic vibrational maps against quantum-chemical reference data. For a test set consisting of molecular dynamics snapshots of polypeptides and small proteins, covering different secondary structure motifs, we performed full quantum-chemical calculations of harmonic vibrational frequencies and normal modes and applied a localization of normal modes to obtain localized-mode frequencies and coupling constants. These can be directly compared to those predicted by vibrational maps. We find that while there is a good correlation for the coupling constants and for local-mode frequencies of isolated polypeptides, there is hardly any correlation for the local-mode frequencies of solvated polypeptides. This striking finding calls into question the accuracy of the electrostatic maps that are used to model the effect of the solvent molecules on local-mode frequencies.<\/jats:p>","DOI":"10.1063\/5.0322117","type":"journal-article","created":{"date-parts":[[2026,2,23]],"date-time":"2026-02-23T11:14:06Z","timestamp":1771845246000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":1,"title":["Benchmarking of vibrational exciton models against quantum-chemical localized-mode calculations"],"prefix":"10.1063","volume":"164","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-1559-7422","authenticated-orcid":false,"given":"Anna M.","family":"van Bodegraven","sequence":"first","affiliation":[{"name":"Technische Universit\u00e4t Braunschweig, Institute of Physical and Theoretical Chemistry , Gau\u00dfstra\u00dfe 17, 38106 Braunschweig,","place":["Germany"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0009-9079-1769","authenticated-orcid":false,"given":"Kevin","family":"Focke","sequence":"additional","affiliation":[{"name":"Technische Universit\u00e4t Braunschweig, Institute of Physical and Theoretical Chemistry , Gau\u00dfstra\u00dfe 17, 38106 Braunschweig,","place":["Germany"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6948-6801","authenticated-orcid":false,"given":"Mario","family":"Wolter","sequence":"additional","affiliation":[{"name":"Technische Universit\u00e4t Braunschweig, Institute of Physical and Theoretical Chemistry , Gau\u00dfstra\u00dfe 17, 38106 Braunschweig,","place":["Germany"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6227-8476","authenticated-orcid":false,"given":"Christoph R.","family":"Jacob","sequence":"additional","affiliation":[{"name":"Technische Universit\u00e4t Braunschweig, Institute of Physical and Theoretical Chemistry , Gau\u00dfstra\u00dfe 17, 38106 Braunschweig,","place":["Germany"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2026,2,23]]},"reference":[{"key":"2026022306140077900_c1","doi-asserted-by":"publisher","first-page":"1917","DOI":"10.1021\/cr000100n","article-title":"Vibrational spectroscopic detection of beta- and gamma-turns in synthetic and natural peptides and proteins","volume":"103","year":"2003","journal-title":"Chem. 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