{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T05:11:33Z","timestamp":1789967493020,"version":"4.0.1"},"reference-count":76,"publisher":"American Chemical Society (ACS)","issue":"44","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Am. Chem. Soc."],"published-print":{"date-parts":[[2009,11,11]]},"DOI":"10.1021\/ja9070859","type":"journal-article","created":{"date-parts":[[2009,10,15]],"date-time":"2009-10-15T14:42:49Z","timestamp":1255617769000},"page":"16292-16302","source":"Crossref","is-referenced-by-count":199,"title":["A Reliable Quantum-Chemical Protocol for the Characterization of Organic Mixed-Valence Compounds"],"prefix":"10.1021","volume":"131","author":[{"given":"Manuel","family":"Renz","sequence":"first","affiliation":[{"name":"Institut f\u00fcr Anorganische Chemie and Institut f\u00fcr Organische Chemie, Universit\u00e4t W\u00fcrzburg, Am Hubland, D-97074 W\u00fcrzburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kolja","family":"Theilacker","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Anorganische Chemie and Institut f\u00fcr Organische Chemie, Universit\u00e4t W\u00fcrzburg, Am Hubland, D-97074 W\u00fcrzburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Christoph","family":"Lambert","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Anorganische Chemie and Institut f\u00fcr Organische Chemie, Universit\u00e4t W\u00fcrzburg, Am Hubland, D-97074 W\u00fcrzburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Martin","family":"Kaupp","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Anorganische Chemie and Institut f\u00fcr Organische Chemie, Universit\u00e4t W\u00fcrzburg, Am Hubland, D-97074 W\u00fcrzburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2009,10,15]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"386","DOI":"10.1039\/b101377g","volume":"30","author":"Launay J.-P.","year":"2001","journal-title":"Chem. Soc. Rev."},{"key":"ref2\/cit2","volume-title":"Mixed-Valence Compounds","author":"Hush N. S.","year":"1980"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1016\/0010-8545(84)85063-8","volume":"60","author":"Richardson D. E.","year":"1984","journal-title":"Coord. Chem. Rev."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"846","DOI":"10.1126\/science.278.5339.846","volume":"278","author":"Nelsen S. F.","year":"1997","journal-title":"Science"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"2902","DOI":"10.1021\/ja054639k","volume":"128","author":"Nelsen S. F.","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"7108","DOI":"10.1021\/ja984047k","volume":"121","author":"Nelsen S. F.","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"5373","DOI":"10.1021\/jp991294h","volume":"103","author":"Nelsen S. F.","year":"1999","journal-title":"J. Phys. Chem. A"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"6863","DOI":"10.1021\/ja963415m","volume":"119","author":"Nelsen S. F.","year":"1997","journal-title":"J. Am. Chem. Soc."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"15950","DOI":"10.1021\/ja037867s","volume":"125","author":"Sun D.-L.","year":"2003","journal-title":"J. Am. Chem. Soc."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"843","DOI":"10.1021\/ja011579j","volume":"124","author":"Lindeman S. V.","year":"2002","journal-title":"J. Am. Chem. Soc."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"9995","DOI":"10.1021\/ja00145a009","volume":"117","author":"Lahlil K.","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"2765","DOI":"10.1002\/anie.200250587","volume":"42","author":"Gautier N.","year":"2003","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"1144","DOI":"10.1002\/chem.200500928","volume":"12","author":"Li H.","year":"2006","journal-title":"Chem.\u2014Eur. J."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"17079","DOI":"10.1021\/jp9610933","volume":"100","author":"Bonvoisin J.","year":"1996","journal-title":"J. Phys. Chem. A"},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"1177","DOI":"10.1021\/jp0550309","volume":"110","author":"Amthor S.","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"16900","DOI":"10.1021\/ja054136e","volume":"127","author":"Barlow S.","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"10409","DOI":"10.1063\/1.1415747","volume":"115","author":"Coropceanu V.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"10519","DOI":"10.1021\/ja026437j","volume":"124","author":"Coropceanu V.","year":"2002","journal-title":"J. Am. Chem. Soc."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1016\/S0009-2614(03)00553-0","volume":"373","author":"Coropceanu V.","year":"2003","journal-title":"Chem. Phys. Lett."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"2727","DOI":"10.1021\/ja039263u","volume":"126","author":"Coropceanu V.","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"2959","DOI":"10.1039\/B604603G","author":"Heckmann A.","year":"2006","journal-title":"Chem. Commun."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"3300","DOI":"10.1002\/anie.200603360","volume":"46","author":"Hirao Y.","year":"2007","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"11782","DOI":"10.1021\/ja045869m","volume":"126","author":"Jones S. C.","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"8434","DOI":"10.1021\/ja991264s","volume":"121","author":"Lambert C.","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"577","DOI":"10.1039\/a808009g","author":"Lambert C.","year":"1999","journal-title":"J. Chem. Soc., Perkin Trans. 2"},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"6474","DOI":"10.1021\/jp048449s","volume":"108","author":"Lambert C.","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"389","DOI":"10.1016\/S0301-0104(02)00732-2","volume":"282","author":"Utz N.","year":"2002","journal-title":"Chem. Phys."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"2983","DOI":"10.1021\/jp8107705","volume":"113","author":"Kattnig D. R.","year":"2009","journal-title":"J. Phys. Chem. C"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"168","DOI":"10.1039\/b008034i","volume":"31","author":"Brunschwig B. S.","year":"2002","journal-title":"Chem. Soc. Rev."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"581","DOI":"10.1002\/(SICI)1521-3765(20000218)6:4<581::AID-CHEM581>3.0.CO;2-E","volume":"6","author":"Nelsen S. F.","year":"2000","journal-title":"Chem.\u2014Eur. J."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"2655","DOI":"10.1021\/cr990413m","volume":"101","author":"Demadis K. D.","year":"2001","journal-title":"Chem. Rev."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"12622","DOI":"10.1021\/jp807602k","volume":"112","author":"Nelsen S. F.","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"6551","DOI":"10.1021\/jo001705m","volume":"66","author":"Nelsen S. F.","year":"2001","journal-title":"J. Org. Chem."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"5851","DOI":"10.1002\/anie.200460495","volume":"43","author":"Heckmann A.","year":"2004","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"2107","DOI":"10.1002\/(SICI)1521-3773(19980817)37:15<2107::AID-ANIE2107>3.0.CO;2-H","volume":"37","author":"Lambert C.","year":"1998","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"7751","DOI":"10.1021\/jp004515o","volume":"105","author":"Lambert C.","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"1074","DOI":"10.1002\/1521-3765(20020301)8:5<1074::AID-CHEM1074>3.0.CO;2-K","volume":"8","author":"Nelsen S. F.","year":"2002","journal-title":"Chem.\u2014Eur. J."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"15431","DOI":"10.1021\/ja046566v","volume":"126","author":"Nelsen S. F.","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"054101\/1","DOI":"10.1063\/1.2759209","volume":"127","author":"Gerber I. C.","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"2483","DOI":"10.1080\/00268970500179651","volume":"103","author":"Cora F.","year":"2005","journal-title":"Mol. Phys."},{"key":"ref41\/cit41","unstructured":"See, for example:"},{"key":"ref41\/cit41a","doi-asserted-by":"crossref","first-page":"8290","DOI":"10.1021\/jp071745v","volume":"111","author":"Remenyi C. R., R.","year":"2007","journal-title":"J. Phys. Chem. B"},{"key":"ref41\/cit41b","doi-asserted-by":"crossref","first-page":"794","DOI":"10.1002\/jcc.10049","volume":"23","author":"Kaupp M.","year":"2002","journal-title":"J. Comput. Chem."},{"key":"ref42\/cit42","unstructured":"See, for example:"},{"key":"ref42\/cit42a","doi-asserted-by":"crossref","first-page":"124112","DOI":"10.1063\/1.2180774","volume":"124","author":"Sancho-Garcia J. C.","year":"2006","journal-title":"J. Chem. Phys."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"5874","DOI":"10.1039\/b710330a","volume":"9","author":"Sancho-Garcia J. C.","year":"2007","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"18904","DOI":"10.1021\/jp057462p","volume":"110","author":"Sanchez-Carrera R. S.","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"10478","DOI":"10.1021\/jp0630626","volume":"110","author":"Zhao Y.","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"2572","DOI":"10.1021\/jp971652l","volume":"102","author":"Salzner U.","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"10225","DOI":"10.1021\/jp047289h","volume":"108","author":"Dierksen M.","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"ref48\/cit48","unstructured":"See, for example:"},{"key":"ref48\/cit48a","doi-asserted-by":"crossref","first-page":"12530","DOI":"10.1021\/jp806573k","volume":"112","author":"Henderson T. M.","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"1068","DOI":"10.1063\/1.1528936","volume":"118","author":"Jaramillo J.","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"011103\/1","DOI":"10.1063\/1.2429058","volume":"126","author":"Bahmann H.","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"052513\/1","DOI":"10.1103\/PhysRevA.78.052513","volume":"78","author":"Perdew J. P.","year":"2008","journal-title":"Phys. Rev. A: At., Mol., Opt. Phys."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"091102\/1","DOI":"10.1063\/1.2179072","volume":"124","author":"Mori-Sanchez P.","year":"2006","journal-title":"J. Chem. Phys."},{"key":"ref53\/cit53","first-page":"191109\/1","volume":"126","author":"Cohen A. J.","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"034101\/1","DOI":"10.1063\/1.2749510","volume":"127","author":"Cohen A. J.","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref55\/cit55","first-page":"064101\/1","volume":"122","author":"Becke A. D.","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"799","DOI":"10.1039\/P29930000799","author":"Klamt A.","year":"1993","journal-title":"J. Chem. Soc., Perkin Trans. 2"},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1002\/chem.200305200","volume":"10","author":"Low P. J.","year":"2004","journal-title":"Chem.\u2014Eur. J."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"8508","DOI":"10.1021\/ja0512172","volume":"127","author":"Lambert C.","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"7834","DOI":"10.1021\/ja0395386","volume":"126","author":"Szeghalmi A. V.","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"1717","DOI":"10.1021\/ja808465c","volume":"131","author":"Lancaster K.","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"165","DOI":"10.1016\/0009-2614(89)85118-8","volume":"162","author":"Ahlrichs R.","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"Becke A. D.","year":"1988","journal-title":"Phys. Rev. A"},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee C.","year":"1988","journal-title":"Phys. Rev. B: Condens. Matter"},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"2571","DOI":"10.1063\/1.463096","volume":"97","author":"Sch\u00e4fer A.","year":"1992","journal-title":"J. Chem. Phys."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"766","DOI":"10.2533\/chimia.2000.766","volume":"54","author":"Portmann S.","year":"2000","journal-title":"Chimia"},{"key":"ref66\/cit66","volume-title":"Gaussian 03","author":"Frisch M. J.","year":"2004","edition":"01"},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"1995","DOI":"10.1021\/jp9716997","volume":"102","author":"Barone V.","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"4744","DOI":"10.1063\/1.1349091","volume":"114","author":"Canc\u00e8s E.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"5684","DOI":"10.1021\/ja003436n","volume":"123","author":"Nelsen S. F.","year":"2001","journal-title":"J. Am. Chem. Soc."},{"key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"7036","DOI":"10.1021\/ja067088m","volume":"129","author":"Nelsen S. F.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref71\/cit71","unstructured":"See, for example:"},{"key":"ref71\/cit71a","doi-asserted-by":"crossref","first-page":"4009","DOI":"10.1021\/cr0505627","volume":"105","author":"Dreuw A.","year":"2005","journal-title":"Chem. Rev."}],"container-title":["Journal of the American Chemical Society"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ja9070859","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,7]],"date-time":"2023-03-07T17:44:49Z","timestamp":1678211089000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ja9070859"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,10,15]]},"references-count":76,"journal-issue":{"issue":"44","published-print":{"date-parts":[[2009,11,11]]}},"alternative-id":["10.1021\/ja9070859"],"URL":"https:\/\/doi.org\/10.1021\/ja9070859","relation":{},"ISSN":["0002-7863","1520-5126"],"issn-type":[{"value":"0002-7863","type":"print"},{"value":"1520-5126","type":"electronic"}],"subject":[],"published":{"date-parts":[[2009,10,15]]}}}