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X-ray photoelectron spectra were calculated using equation-of-motion coupled-cluster theory (EOM-CCSD), and NEXAFS spectra were calculated using algebraic diagrammatic construction and EOM-CCSD. For the main peaks at O and N 1s as well as the S 2s edge, we find a single photoline. The S 2p spectra show a spin\u2013orbit splitting of 1.2\u00a0eV with an asymmetric vibrational line shape. We also resolve the correlation satellites of these photolines. For the carbon 1s photoelectrons, we observe a splitting on the eV scale, which we can unanimously attribute to specific sites. In the NEXAFS spectra, we see very isolated pre-edge features at the oxygen 1s edge; the nitrogen edge, however, is very complex, in contrast to the XPS findings. The C 1s edge NEXAFS spectrum shows site-specific splitting. The sulfur 2s and 2p spectra are dominated by two strong pre-edge transitions. The S 2p spectra show again the spin\u2013orbit splitting of 1.2\u00a0eV.<\/jats:p>","DOI":"10.1063\/5.0226983","type":"journal-article","created":{"date-parts":[[2024,10,1]],"date-time":"2024-10-01T10:24:29Z","timestamp":1727778269000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":8,"title":["X-ray photoelectron and NEXAFS spectroscopy of thionated uracils in the gas phase"],"prefix":"10.1063","volume":"161","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1858-6818","authenticated-orcid":false,"given":"Dennis","family":"Mayer","sequence":"first","affiliation":[{"name":"Deutsches Elektronen-Synchrotron DESY 1 , Notkestr. 85, 22607 Hamburg,","place":["Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0007-4636-1548","authenticated-orcid":false,"given":"Max","family":"Handrich","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Chemie, Universit\u00e4t Potsdam 2 , Karl-Liebknecht-Str. 24\/25, 14476 Potsdam,","place":["Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6468-1595","authenticated-orcid":false,"given":"David","family":"Picconi","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Theoretische Chemie und Computerchemie, Heinrich-Heine-Universit\u00e4t D\u00fcsseldorf 3 , Universit\u00e4tsstr. 1, 40225 D\u00fcsseldorf,","place":["Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8448-7594","authenticated-orcid":false,"given":"Fabiano","family":"Lever","sequence":"additional","affiliation":[{"name":"Deutsches Elektronen-Synchrotron DESY 1 , Notkestr. 85, 22607 Hamburg,","place":["Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-6928-5338","authenticated-orcid":false,"given":"Lisa","family":"Mehner","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Physik und Astronomie, Universit\u00e4t Potsdam 4 , Karl-Liebknecht-Str. 24\/25, 14476 Potsdam,","place":["Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9681-349X","authenticated-orcid":false,"given":"Marta L.","family":"Murillo-Sanchez","sequence":"additional","affiliation":[{"name":"Max-Planck-Institut f\u00fcr Kernphysik 5 , Saupfercheckweg 1, 69117 Heidelberg,","place":["Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-0804-2862","authenticated-orcid":false,"given":"Constantin","family":"Walz","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Physik und Astronomie, Universit\u00e4t Potsdam 4 , Karl-Liebknecht-Str. 24\/25, 14476 Potsdam,","place":["Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1732-1826","authenticated-orcid":false,"given":"Evgenii","family":"Titov","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Chemie, Universit\u00e4t Potsdam 2 , Karl-Liebknecht-Str. 24\/25, 14476 Potsdam,","place":["Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7486-7238","authenticated-orcid":false,"given":"John","family":"Bozek","sequence":"additional","affiliation":[{"name":"Synchrotron SOLEIL, L\u2019Orme de Merisiers 6 , D\u00e9partementale 128, 91190 Saint-Aubin,","place":["France"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5988-5945","authenticated-orcid":false,"given":"Peter","family":"Saalfrank","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Chemie, Universit\u00e4t Potsdam 2 , Karl-Liebknecht-Str. 24\/25, 14476 Potsdam,","place":["Germany"]},{"name":"Institut f\u00fcr Physik und Astronomie, Universit\u00e4t Potsdam 4 , Karl-Liebknecht-Str. 24\/25, 14476 Potsdam,","place":["Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Markus","family":"G\u00fchr","sequence":"additional","affiliation":[{"name":"Deutsches Elektronen-Synchrotron DESY 1 , Notkestr. 85, 22607 Hamburg,","place":["Germany"]},{"name":"Institut f\u00fcr Physikalische Chemie, Universit\u00e4t Hamburg 7 , Grindelallee 117, 20146 Hamburg,","place":["Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2024,10,1]]},"reference":[{"issue":"29","key":"2024100110241990900_c1","doi-asserted-by":"publisher","first-page":"7110","DOI":"10.1002\/anie.201201193","article-title":"Structure and function of noncanonical nucleobases","volume":"51","year":"2012","journal-title":"Angew. 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