{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,4,18]],"date-time":"2024-04-18T01:10:28Z","timestamp":1713402628231},"reference-count":95,"publisher":"Royal Society of Chemistry (RSC)","issue":"32","content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<p>The HO<sub>3<\/sub><sup>\u2212<\/sup> anion is multiple-minimum and floppy: the two main isomers and isomerization barrier all lie quite below dissociation.<\/p>","DOI":"10.1039\/c4cp01757a","type":"journal-article","created":{"date-parts":[[2014,5,30]],"date-time":"2014-05-30T09:34:43Z","timestamp":1401442483000},"page":"16997-17007","update-policy":"http:\/\/dx.doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Is HO<sub>3<\/sub><sup>\u2212<\/sup> multiple-minimum and floppy? Covalent to van der Waals isomerization and bond rupture of a peculiar anion"],"prefix":"10.1039","volume":"16","author":[{"given":"A. J. C.","family":"Varandas","sequence":"first","affiliation":[{"name":"Departamento de Qu\u00edmica"},{"name":"and Centro de Qu\u00edmica"},{"name":"Universidade de Coimbra"},{"name":"3004-535 Coimbra, Portugal"}]}],"member":"292","published-online":{"date-parts":[[2014]]},"reference":[{"key":"C4CP01757A-(cit1)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"81","DOI":"10.1126\/science.285.5424.81","volume":"285","author":"Cacace","year":"1999","journal-title":"Science"},{"key":"C4CP01757A-(cit2)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"6140","DOI":"10.1021\/ic960549s","volume":"35","author":"Speranza","year":"1996","journal-title":"Inorg. Chem."},{"key":"C4CP01757A-(cit3)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"482","DOI":"10.1126\/science.1067235","volume":"295","author":"Engdahl","year":"2002","journal-title":"Science"},{"key":"C4CP01757A-(cit4)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"12169","DOI":"10.1021\/ja00078a067","volume":"115","author":"Cerkovnik","year":"1993","journal-title":"J. Am. Chem. Soc."},{"key":"C4CP01757A-(cit5)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2470","DOI":"10.1021\/ja9503387","volume":"118","author":"Koller","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"C4CP01757A-(cit6)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"8462","DOI":"10.1021\/ja012553v","volume":"124","author":"Kraka","year":"2002","journal-title":"J. Am. Chem. Soc."},{"key":"C4CP01757A-(cit7)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"717","DOI":"10.1016\/S1387-3806(03)00213-6","volume":"228","author":"Cacace","year":"2003","journal-title":"Int. J. Mass Spectrom."},{"key":"C4CP01757A-(cit8)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9269","DOI":"10.1021\/jp801232a","volume":"112","author":"Derro","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"C4CP01757A-(cit9)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"244313","DOI":"10.1063\/1.2945872","volume":"128","author":"Derro","year":"2008","journal-title":"J. Chem. Phys."},{"key":"C4CP01757A-(cit10)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1258","DOI":"10.1126\/science.1184459","volume":"328","author":"Le Picard","year":"2010","journal-title":"Science"},{"key":"C4CP01757A-(cit11)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1817","DOI":"10.1021\/jp3105562","volume":"117","author":"Hoy","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"C4CP01757A-(cit12)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3584","DOI":"10.1021\/jz401927b","volume":"4","author":"Liang","year":"2013","journal-title":"J. Phys. Chem. Lett."},{"key":"C4CP01757A-(cit13)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"6220","DOI":"10.1063\/1.1680001","volume":"59","author":"Blint","year":"1973","journal-title":"J. Chem. Phys."},{"key":"C4CP01757A-(cit14)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"817","DOI":"10.3891\/acta.chem.scand.37a-0817","volume":"37","author":"Mathisen","year":"1983","journal-title":"Acta Chem. Scand., Ser. A"},{"key":"C4CP01757A-(cit15)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2691","DOI":"10.1063\/1.450342","volume":"84","author":"Dupuis","year":"1986","journal-title":"J. Chem. Phys."},{"key":"C4CP01757A-(cit16)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9505","DOI":"10.1021\/jp972103i","volume":"101","author":"Lay","year":"1997","journal-title":"J. Phys. Chem. A"},{"key":"C4CP01757A-(cit17)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2651","DOI":"10.1039\/a700762k","volume":"93","author":"Yu","year":"1997","journal-title":"J. Chem. Soc., Faraday Trans."},{"key":"C4CP01757A-(cit18)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"7535","DOI":"10.1021\/jp981786e","volume":"102","author":"Speranza","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"C4CP01757A-(cit19)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1016\/S0009-2614(00)01432-9","volume":"334","author":"Yu","year":"2001","journal-title":"Chem. Phys. Lett."},{"key":"C4CP01757A-(cit20)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"440","DOI":"10.1016\/S0009-2614(02)01432-X","volume":"365","author":"Denis","year":"2002","journal-title":"Chem. Phys. Lett."},{"key":"C4CP01757A-(cit21)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1203","DOI":"10.1021\/jp026126v","volume":"107","author":"Elliott","year":"2003","journal-title":"J. Phys. Chem. A"},{"key":"C4CP01757A-(cit22)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1885","DOI":"10.1126\/science.1112233","volume":"308","author":"Suma","year":"2005","journal-title":"Science"},{"key":"C4CP01757A-(cit23)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"182","DOI":"10.1007\/s00214-005-0659-7","volume":"114","author":"Fabian","year":"2005","journal-title":"Theor. Chem. Acc."},{"key":"C4CP01757A-(cit24)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1488","DOI":"10.1002\/cphc.200600115","volume":"7","author":"Mansergas","year":"2006","journal-title":"ChemPhysChem"},{"key":"C4CP01757A-(cit25)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4727","DOI":"10.1021\/jp071473w","volume":"111","author":"Murray","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"C4CP01757A-(cit26)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"11592","DOI":"10.1021\/jp0760915","volume":"111","author":"Derro","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"C4CP01757A-(cit27)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5865","DOI":"10.1039\/b711464h","volume":"9","author":"Mansergas","year":"2007","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C4CP01757A-(cit28)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1534","DOI":"10.1002\/cphc.200700115","volume":"8","author":"Mansergas","year":"2007","journal-title":"ChemPhysChem"},{"key":"C4CP01757A-(cit29)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"12635","DOI":"10.1021\/jp076097u","volume":"111","author":"Mazziotti","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"C4CP01757A-(cit30)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3150","DOI":"10.1039\/b801928b","volume":"10","author":"Braams","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C4CP01757A-(cit31)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1016\/j.chemphys.2008.02.001","volume":"346","author":"Varner","year":"2008","journal-title":"Chem. Phys."},{"key":"C4CP01757A-(cit32)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"419","DOI":"10.1021\/ar8001987","volume":"42","author":"Murray","year":"2009","journal-title":"Acc. Chem. Res."},{"key":"C4CP01757A-(cit33)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"11238","DOI":"10.1021\/jp907262s","volume":"113","author":"Varner","year":"2009","journal-title":"J. Phys. Chem. A"},{"key":"C4CP01757A-(cit34)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"499","DOI":"10.1021\/jp808795e","volume":"113","author":"Denis","year":"2009","journal-title":"J. Phys. Chem. A"},{"key":"C4CP01757A-(cit35)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9796","DOI":"10.1039\/c1cp20221a","volume":"13","author":"Varandas","year":"2011","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C4CP01757A-(cit36)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"15619","DOI":"10.1039\/c1cp20791a","volume":"13","author":"Varandas","year":"2011","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C4CP01757A-(cit37)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"428","DOI":"10.1021\/ct200773b","volume":"8","author":"Varandas","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"C4CP01757A-(cit38)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"184302","DOI":"10.1063\/1.4764298","volume":"137","author":"Raston","year":"2012","journal-title":"J. Chem. Phys."},{"key":"C4CP01757A-(cit39)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"034303","DOI":"10.1063\/1.3673875","volume":"136","author":"McCarthy","year":"2012","journal-title":"J. Chem. Phys."},{"key":"C4CP01757A-(cit40)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"094301","DOI":"10.1063\/1.4819323","volume":"139","author":"Suma","year":"2013","journal-title":"J. Chem. Phys."},{"key":"C4CP01757A-(cit41)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"24","DOI":"10.1016\/j.comptc.2013.10.010","volume":"1026","author":"Zhou","year":"2013","journal-title":"Comput. Theor. Chem."},{"key":"C4CP01757A-(cit42)\/*[position()=1]","doi-asserted-by":"publisher","author":"Varandas","journal-title":"Int. J. Quantum Chem.","DOI":"10.1002\/qua.24580"},{"key":"C4CP01757A-(cit43)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"7930","DOI":"10.1021\/cr300512s","volume":"113","author":"Cerkovnik","year":"2013","journal-title":"Chem. Rev."},{"key":"C4CP01757A-(cit44)\/*[position()=1]","volume-title":"Ozonation in Organic Chemistry","author":"Bailey","year":"1982","unstructured":"P. S. Bailey  ,  Ozonation in Organic Chemistry ,  Academic Press ,  New York ,  1982"},{"key":"C4CP01757A-(cit45)\/*[position()=1]","volume-title":"Studies in Organic Chemistry","author":"Razumovskii","year":"1984","unstructured":"S. S. Razumovskii   and  G. E.Zaikov ,  Studies in Organic Chemistry ,  Elsevier ,  New York ,  1984 , vol. 15"},{"key":"C4CP01757A-(cit46)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1186","DOI":"10.1021\/ja00004a019","volume":"113","author":"Meredith","year":"1991","journal-title":"J. Am. Chem. Soc."},{"key":"C4CP01757A-(cit47)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"514","DOI":"10.1016\/0009-2614(88)87412-8","volume":"145","author":"Knowles","year":"1988","journal-title":"Chem. Phys. Lett."},{"key":"C4CP01757A-(cit48)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5803","DOI":"10.1063\/1.455556","volume":"89","author":"Werner","year":"1988","journal-title":"J. Chem. Phys."},{"key":"C4CP01757A-(cit50)\/*[position()=1]","volume-title":"Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules","author":"Herzberg","year":"1950","unstructured":"G. Herzberg  ,  Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules ,  Van Nostrand ,  New York , 2nd edn,  1950"},{"key":"C4CP01757A-(cit51)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"423","DOI":"10.1063\/1.3253101","volume":"1","author":"Krupenie","year":"1972","journal-title":"J. Phys. Chem. Ref. Data"},{"key":"C4CP01757A-(cit53)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","author":"Dunning Jr.","year":"1989","journal-title":"J. Chem. Phys."},{"key":"C4CP01757A-(cit54)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1358","DOI":"10.1063\/1.464303","volume":"98","author":"Woon","year":"1993","journal-title":"J. Chem. Phys."},{"key":"C4CP01757A-(cit55)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"267","DOI":"10.1007\/s00214-005-0635-2","volume":"113","author":"Jensen","year":"2005","journal-title":"Theor. Chem. Acc."},{"key":"C4CP01757A-(cit56)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"244105","DOI":"10.1063\/1.2741259","volume":"126","author":"Varandas","year":"2007","journal-title":"J. Chem. Phys."},{"key":"C4CP01757A-(cit57)\/*[position()=1]","first-page":"399","volume":"69","author":"Roos","year":"2007","journal-title":"Adv. Chem. Phys."},{"key":"C4CP01757A-(cit58)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1016\/0301-0104(82)87004-3","volume":"71","author":"Ruedenberg","year":"1982","journal-title":"Chem. Phys."},{"key":"C4CP01757A-(cit59)\/*[position()=1]","first-page":"505","volume-title":"Quantum Science","author":"Ruedenberg","year":"1975","unstructured":"K. Ruedenberg   and  K. R.Sundberg ,  Quantum Science ,  Plenum ,  New York ,  1975 ,  p. 505"},{"key":"C4CP01757A-(cit60)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"7393","DOI":"10.1021\/jp401384d","volume":"117","author":"Varandas","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"C4CP01757A-(cit61)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"451","DOI":"10.1016\/0009-2614(75)80278-8","volume":"36","author":"Hepburn","year":"1975","journal-title":"Chem. Phys. Lett."},{"key":"C4CP01757A-(cit62)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"223","DOI":"10.1080\/00268977500101911","volume":"30","author":"Murrell","year":"1975","journal-title":"Mol. Phys."},{"key":"C4CP01757A-(cit63)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"550","DOI":"10.1021\/jz9002444","volume":"1","author":"Podeszwa","year":"2010","journal-title":"J. Phys. Chem. Lett."},{"key":"C4CP01757A-(cit64)\/*[position()=1]","volume-title":"Introduction to Computational Chemistry","author":"Jensen","year":"2006","unstructured":"F. Jensen  ,  Introduction to Computational Chemistry ,  Wiley ,  Chichester , 2nd edn,  2006"},{"key":"C4CP01757A-(cit65)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"507","DOI":"10.1002\/jcc.23458","volume":"35","author":"Viegas","year":"2014","journal-title":"J. Comput. Chem."},{"key":"C4CP01757A-(cit66)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"8505","DOI":"10.1021\/jp908835v","volume":"114","author":"Varandas","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"C4CP01757A-(cit67)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"416","DOI":"10.1002\/qua.22749","volume":"111","author":"Varandas","year":"2011","journal-title":"Int. J. Quantum Chem."},{"key":"C4CP01757A-(cit68)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"330","DOI":"10.1007\/s00214-005-0028-6","volume":"115","author":"Karton","year":"2006","journal-title":"Theor. Chem. Acc."},{"key":"C4CP01757A-(cit69)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1015","DOI":"10.1103\/PhysRev.126.1015","volume":"126","author":"Schwartz","year":"1962","journal-title":"Phys. Rev."},{"key":"C4CP01757A-(cit70)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4484","DOI":"10.1063\/1.462811","volume":"96","author":"Kutzelnigg","year":"1992","journal-title":"J. Chem. Phys."},{"key":"C4CP01757A-(cit71)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9639","DOI":"10.1063\/1.473863","volume":"106","author":"Helgaker","year":"1997","journal-title":"J. Chem. Phys."},{"key":"C4CP01757A-(cit72)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1841","DOI":"10.1021\/jp710477t","volume":"112","author":"Varandas","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"C4CP01757A-(cit73)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"8880","DOI":"10.1063\/1.1319644","volume":"113","author":"Varandas","year":"2000","journal-title":"J. Chem. Phys."},{"key":"C4CP01757A-(cit74)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"C28","DOI":"10.1088\/0031-8949\/76\/3\/N04","volume":"76","author":"Varandas","year":"2007","journal-title":"Phys. Scr."},{"key":"C4CP01757A-(cit75)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"398","DOI":"10.1016\/j.cplett.2007.06.061","volume":"443","author":"Varandas","year":"2007","journal-title":"Chem. Phys. Lett."},{"key":"C4CP01757A-(cit76)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"114316","DOI":"10.1063\/1.2768356","volume":"127","author":"Varandas","year":"2007","journal-title":"J. Chem. Phys."},{"key":"C4CP01757A-(cit77)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4161","DOI":"10.1021\/j100717a029","volume":"74","author":"Fukui","year":"1970","journal-title":"J. Phys. Chem."},{"key":"C4CP01757A-(cit78)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2625","DOI":"10.1021\/ja00763a011","volume":"94","author":"McIver","year":"1972","journal-title":"J. Am. Chem. Soc."},{"key":"C4CP01757A-(cit79)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2335","DOI":"10.1021\/ct200290m","volume":"7","author":"Maeda","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"C4CP01757A-(cit80)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"147","DOI":"10.1098\/rspa.1975.0095","volume":"344","author":"Longuet-Higgins","year":"1975","journal-title":"Proc. R. Soc. London, Ser. A"},{"key":"C4CP01757A-(cit81)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1016\/0009-2614(79)87143-2","volume":"61","author":"Varandas","year":"1979","journal-title":"Chem. Phys. Lett."},{"key":"C4CP01757A-(cit82)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"985","DOI":"10.1103\/RevModPhys.68.985","volume":"68","author":"Yarkony","year":"1996","journal-title":"Rev. Mod. Phys."},{"key":"C4CP01757A-(cit83)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"139","DOI":"10.1016\/j.cplett.2010.01.032","volume":"487","author":"Varandas","year":"2010","journal-title":"Chem. Phys. Lett."},{"key":"C4CP01757A-(cit84)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1021\/j150379a010","volume":"41","author":"Teller","year":"1937","journal-title":"J. Phys. Chem."},{"key":"C4CP01757A-(cit85)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1016\/0009-2614(94)00433-1","volume":"223","author":"Bearpark","year":"1994","journal-title":"Chem. Phys. Lett."},{"key":"C4CP01757A-(cit86)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1080\/00268977000101561","volume":"19","author":"Boys","year":"1970","journal-title":"Mol. Phys."},{"key":"C4CP01757A-(cit87)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1007\/s00214-008-0419-6","volume":"119","author":"Varandas","year":"2008","journal-title":"Theor. Chem. Acc."},{"key":"C4CP01757A-(cit88)\/*[position()=1]","first-page":"199","volume":"S23","author":"Lee","year":"1989","journal-title":"Int. J. Quantum Chem."},{"key":"C4CP01757A-(cit89)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1016\/S0009-2614(00)00966-0","volume":"328","author":"Leininger","year":"2000","journal-title":"Chem. Phys. Lett."},{"key":"C4CP01757A-(cit90)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"362","DOI":"10.1016\/S0009-2614(03)00435-4","volume":"372","author":"Lee","year":"2003","journal-title":"Chem. Phys. Lett."},{"key":"C4CP01757A-(cit91)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2292","DOI":"10.1021\/jz401012t","volume":"4","author":"Galv\u00e3o","year":"2013","journal-title":"J. Phys. Chem. Lett."},{"key":"C4CP01757A-(cit92)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"899","DOI":"10.1021\/cr00088a005","volume":"88","author":"Reed","year":"1988","journal-title":"Chem. Rev."},{"key":"C4CP01757A-(cit93)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10848","DOI":"10.1021\/jp058279z","volume":"110","author":"Harrison","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"C4CP01757A-(cit94)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1016\/j.comptc.2014.02.022","volume":"1036","author":"Varandas","year":"2014","journal-title":"Comput. Theor. Chem."},{"key":"C4CP01757A-(cit95)\/*[position()=1]","author":"Mills","unstructured":"I. M. Mills  ,  Theoretical Chemistry ,  Specialist Periodical Report , The Chemical Society, London, 1974, vol. 1, p. 110"},{"key":"C4CP01757A-(cit96)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"266","DOI":"10.1002\/jcc.540120217","volume":"12","author":"Truhlar","year":"1991","journal-title":"J. Comput. Chem."},{"key":"C4CP01757A-(cit97)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"11586","DOI":"10.1063\/1.1707013","volume":"120","author":"Schuurman","year":"2004","journal-title":"J. Chem. Phys."}],"container-title":["Phys. Chem. Chem. Phys."],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2014\/CP\/C4CP01757A","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,4,17]],"date-time":"2024-04-17T16:28:24Z","timestamp":1713371304000},"score":1,"resource":{"primary":{"URL":"https:\/\/xlink.rsc.org\/?DOI=C4CP01757A"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2014]]},"references-count":95,"journal-issue":{"issue":"32","published-print":{"date-parts":[[2014]]}},"URL":"https:\/\/doi.org\/10.1039\/c4cp01757a","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2014]]},"assertion":[{"value":"This document is CrossCheck deposited","name":"crosscheck","explanation":{"URL":"http:\/\/www.crossref.org\/crosscheck\/index.html"},"group":{"name":"crosscheck","label":"CROSSCHECK"}},{"value":"The PCCP Owner Societies have an exclusive publication licence for this journal","name":"copyright_licence","group":{"name":"copyright_licensing","label":"COPYRIGHT AND LICENSING"}},{"value":"The accepted version of this article will be made freely available after a 12 month embargo period","name":"copyright_licence","label":"OPEN ACCESS","group":{"name":"copyright_licensing","label":"COPYRIGHT AND LICENSING"}},{"value":"Received 23 April 2014; Accepted 27 May 2014;  Accepted Manuscript published 30 May 2014;  Advance Article published 10 July 2014;  Version of Record published 23 July 2014","order":1,"name":"history","group":{"name":"publication_history","label":"PUBLICATION HISTORY"}}]}}