{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,3]],"date-time":"2026-11-03T22:24:02Z","timestamp":1793744642736,"version":"4.6.1"},"reference-count":117,"publisher":"American Chemical Society (ACS)","issue":"47","license":[{"start":{"date-parts":[[2024,11,12]],"date-time":"2024-11-12T00:00:00Z","timestamp":1731369600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2024,11,12]],"date-time":"2024-11-12T00:00:00Z","timestamp":1731369600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2024,11,12]],"date-time":"2024-11-12T00:00:00Z","timestamp":1731369600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"publisher","award":["CHE 2102461"],"award-info":[{"award-number":["CHE 2102461"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico","doi-asserted-by":"publisher","award":["310988\/2023- 3"],"award-info":[{"award-number":["310988\/2023- 3"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico","doi-asserted-by":"publisher","award":["406483\/2023-0"],"award-info":[{"award-number":["406483\/2023-0"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Inorg. Chem."],"published-print":{"date-parts":[[2024,11,25]]},"DOI":"10.1021\/acs.inorgchem.4c03348","type":"journal-article","created":{"date-parts":[[2024,11,12]],"date-time":"2024-11-12T18:24:38Z","timestamp":1731435878000},"page":"22445-22463","source":"Crossref","is-referenced-by-count":8,"title":["Conformation and Bonding of Lanthanide(III) Trihalides LnX<sub>3<\/sub> (Ln = La\u2013Lu; X = F, Cl, Br): A Relativistic Local Vibrational Mode Study"],"prefix":"10.1021","volume":"63","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1078-0261","authenticated-orcid":true,"given":"Barbara M. T. C.","family":"Peluzo","sequence":"first","affiliation":[{"name":"Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University, Dallas, Texas 75275-0314, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8151-1640","authenticated-orcid":true,"suffix":"Jr.","given":"Renaldo T.","family":"Moura","sequence":"additional","affiliation":[{"name":"Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University, Dallas, Texas 75275-0314, United States"},{"name":"Department of Chemistry and Physics, Center of Agrarian Sciences, Federal University of Paraiba, 58397-000 Areia, Paraiba, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9658-5626","authenticated-orcid":true,"given":"Elfi","family":"Kraka","sequence":"additional","affiliation":[{"name":"Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University, Dallas, Texas 75275-0314, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2024,11,12]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","DOI":"10.1515\/9783110654929","volume-title":"Rare Earth Chemistry","author":"P\u00f6ttgen R.","year":"2020"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","DOI":"10.1002\/0470010088","volume-title":"Lanthanide and actinide chemistry","author":"Cotton S.","year":"2006"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1063\/1.1743158"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.3c03492"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1109\/TNS.2006.880969"},{"key":"ref6\/cit6","doi-asserted-by":"crossref","unstructured":"Konings, R.; Kov\u00e1cs, A. Thermodynamic Properties of the Lanthanide (III) Halides.  Handbook on the Physics and Chemistry of Rare Earths, 2003; pp 147\u2013247.","DOI":"10.1016\/S0168-1273(02)33003-4"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.181.842"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(00)00657-6"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/ct900090f"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/ct200504u"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1063\/1.477686"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/j100027a017"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1063\/1.1595651"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(97)00177-2"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-022-00630-6"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1016\/0010-8545(88)80013-4"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/cr970115u"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.3c01761"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/9781118688304.ch1"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(00)00146-9"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.1c00285"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23820"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1480"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.2c05962"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1002\/anie.198406271"},{"key":"ref26\/cit26","first-page":"1259","volume":"57","author":"Cremer D.","year":"1984","journal-title":"Croatica Chem. Acta"},{"key":"ref27\/cit27","first-page":"453","volume-title":"The Concept of the Chemical Bond","volume":"2","author":"Kraka E.","year":"1990"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.51"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1181"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1098\/rspa.1928.0023"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1098\/rspa.1928.0056"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.21.392"},{"key":"ref33\/cit33","doi-asserted-by":"crossref","DOI":"10.1515\/9781400884193","volume-title":"General Theory of Relativity","author":"Dirac P. A.","year":"1996"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1063\/5.0008432"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1063\/1.473860"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b01120"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-011-1081-y"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1063\/1.2772856"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1063\/1.3159445"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1063\/1.2436882"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1063\/1.4921915"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1063\/1.4964765"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1063\/1.4979499"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2018.1530463"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1063\/1.4742175"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1063\/1.4811776"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2020.1768314"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.3390\/ijms23094655"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-024-06000-4"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1063\/1.2828537"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00408"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1039\/D1CP05469D"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1016\/S0166-1280(98)00461-8"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2009.04.018"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2013.785611"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.62.7809"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1063\/1.434318"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1063\/1.465305"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/j100047a007"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1063\/1.4907596"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(95)01386-5"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1063\/1.456066"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1002\/qua.560400606"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1007\/BF00528565"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1007\/BF01112983"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1002\/adom.202101870"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.78.1396"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1063\/1.478522"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC00825B"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00593"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00725"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1021\/ci600510j"},{"key":"ref76\/cit76","unstructured":"Hill, J. G. ccRepo: A correlation consistent basis sets repository. http:\/\/www.grant-hill.group.shef.ac.uk\/ccrepo\/."},{"key":"ref77\/cit77","doi-asserted-by":"crossref","unstructured":"Wilson, E. B.; Decius, J. C.; Cross, P. C. M. Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra; McGraw-Hill: New York, 1955; pp 59\u2013136.","DOI":"10.1149\/1.2430134"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1149\/1.2430134"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-461X(1998)67:1<29::AID-QUA3>3.0.CO;2-0"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-461X(1998)67:1<41::AID-QUA4>3.0.CO;2-Z"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-461X(1998)67:1<1::AID-QUA1>3.0.CO;2-Z"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-461X(1998)67:1<11::AID-QUA2>3.0.CO;2-1"},{"key":"ref83\/cit83","doi-asserted-by":"crossref","unstructured":"Kelley, J. D.; Leventhal, J. J. Problems in Classical and Quantum Mechanics: Normal Modes and Coordinates; Springer, 2017; pp 95\u2013117.","DOI":"10.1007\/978-3-319-46664-4_4"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1038\/s43586-021-00034-1"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201503750"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-014-1451-3"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2023.140654"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1021\/ja9637659"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.2c07871"},{"key":"ref90\/cit90","volume-title":"LModeA2023","author":"Zou W.","year":"2023"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1021\/ar00109a003"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1021\/cr00005a013"},{"key":"ref93\/cit93","volume-title":"Atoms in Molecules: A Quantum Theory","author":"Bader R.","year":"1995"},{"key":"ref94\/cit94","volume-title":"COLOGNE2020","author":"Kraka E.","year":"2020"},{"key":"ref95\/cit95","volume-title":"Gaussian 16, Revision C. 01","author":"Frisch M. E.","year":"2016"},{"key":"ref96\/cit96","volume-title":"AIMALL","author":"Keith T. A.","year":"2017"},{"key":"ref97\/cit97","volume-title":"NBO 7.0","author":"Glendening E. D.","year":"2018"},{"key":"ref98\/cit98","doi-asserted-by":"crossref","unstructured":"Saue, T.; Visscher, L. Relativistic All-Electron Approaches to the Study off Element Chemistry.  Computational Methods in Lanthanide and Actinide Chemistry, 2015; pp 55\u201387.","DOI":"10.1002\/9781118688304.ch3"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1021\/jp970920c"},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2006.07.094"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.6b02156"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2019.213146"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.1126\/science.aau7628"},{"key":"ref104\/cit104","doi-asserted-by":"crossref","unstructured":"Bart, S. C. What is the \u201cLanthanide Contraction\u201d? 2023.","DOI":"10.1021\/acs.inorgchem.3c00440"},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.2c03674"},{"key":"ref106\/cit106","doi-asserted-by":"publisher","DOI":"10.1039\/c3cp50717c"},{"key":"ref107\/cit107","doi-asserted-by":"publisher","DOI":"10.1107\/S0567739476001551"},{"key":"ref108\/cit108","doi-asserted-by":"publisher","DOI":"10.1021\/ic100034q"},{"key":"ref109\/cit109","doi-asserted-by":"publisher","DOI":"10.1039\/B212276F"},{"key":"ref110\/cit110","volume-title":"Python machine learning: Machine learning and deep learning with Python, scikit-learn, and TensorFlow 2","author":"Raschka S.","year":"2019"},{"key":"ref111\/cit111","doi-asserted-by":"publisher","DOI":"10.1063\/1.1749433"},{"key":"ref112\/cit112","doi-asserted-by":"publisher","DOI":"10.1007\/s002140000112"},{"key":"ref113\/cit113","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.1c09090"},{"key":"ref114\/cit114","doi-asserted-by":"publisher","DOI":"10.1021\/jp406200w"},{"key":"ref115\/cit115","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.6b00244"},{"key":"ref116\/cit116","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.6b00968"},{"key":"ref117\/cit117","doi-asserted-by":"publisher","DOI":"10.1063\/5.0097304"}],"container-title":["Inorganic Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.inorgchem.4c03348","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.inorgchem.4c03348","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,11,25]],"date-time":"2024-11-25T09:11:44Z","timestamp":1732525904000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.inorgchem.4c03348"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,11,12]]},"references-count":117,"journal-issue":{"issue":"47","published-print":{"date-parts":[[2024,11,25]]}},"alternative-id":["10.1021\/acs.inorgchem.4c03348"],"URL":"https:\/\/doi.org\/10.1021\/acs.inorgchem.4c03348","relation":{},"ISSN":["0020-1669","1520-510X"],"issn-type":[{"value":"0020-1669","type":"print"},{"value":"1520-510X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,11,12]]}}}