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The same methods and basis sets as described in ref. 62 have been employed [compounds a-g: RhCp2+, RhCp(CO)2, Rh(CO)2(C5H4NO2), Rh(CO)4?, RhCl2(CO)2?, Rh(acac)(C2H4)2, Rh(acac)(COT)]. Compounds h?m: Rh(acac)(C2H4)(C2F4) (h), Rh(acac)(COD) (i), Rh(acac)(C2H4)(cis-C4H8) (j), Rh(acac)(cis-C4H8)2 (k), Rh(bipy)(COD)+ (l), Rh(Me2PCH2CH2PMe2)2+ (m);"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB64.2","first-page":"177","volume-title":"Transition Metal NMR","author":"Mann","year":"1991","unstructured":"experimental data from: (a) In (Ed.), Transition Metal NMR; Elsevier: Amsterdam, 1991; p. 177;"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB64.3","doi-asserted-by":"crossref","first-page":"3405","DOI":"10.1021\/ja00087a027","volume":"116","author":"Akermark","year":"1994","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB64.4","author":"Leitner","unstructured":"(c) ; ; ; ; ; ; ; ; Manuscript submitted."},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB65.1","doi-asserted-by":"crossref","first-page":"2342","DOI":"10.1021\/jp972542h","volume":"102","author":"Godbout","year":"1998","journal-title":"J Phys Chem A"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB65.2","doi-asserted-by":"crossref","first-page":"4784","DOI":"10.1021\/ja973272j","volume":"120","author":"McMahon","year":"1998","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB66","doi-asserted-by":"crossref","first-page":"8065","DOI":"10.1021\/ja970981o","volume":"119","author":"Godbout","year":"1997","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB67","doi-asserted-by":"crossref","first-page":"742","DOI":"10.1002\/hlca.19960790317","volume":"79","author":"B\u00fchl","year":"1996","journal-title":"Helv Chim Acta"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB68","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1016\/0166-1280(96)04494-6","volume":"365","author":"Chan","year":"1996","journal-title":"J Mol Struct"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB69","volume-title":"Encyclopedia of Computational Chemistry","author":"B\u00fchl","year":"1998","unstructured":"For a review of structural applications of chemical-shift calculations see: In (Ed.) Encyclopedia of Computational Chemistry; Wiley: New York 1998."},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB70","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1002\/(SICI)1096-987X(19980130)19:2<113::AID-JCC3>3.0.CO;2-X","volume":"19","author":"B\u00fchl","year":"1998","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB71","doi-asserted-by":"crossref","first-page":"142","DOI":"10.1002\/(SICI)1521-3773(19980202)37:1\/2<142::AID-ANIE142>3.0.CO;2-C","volume":"37","author":"B\u00fchl","year":"1998","journal-title":"Angew Chem Int Ed"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB72","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke","year":"1993","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB73.1","author":"B\u00fchl","unstructured":"To be published. Methods and basis sets corresponding to those of ref. 62 have been employed for the following molecules: MoO42?, MoO3S2?, MoO2S22?, MoOS32?, MoS42, MoSe42?, Mo(CO)6, Mo(C6H6)2, Mo(Cp)(CO)3H, Mo2(O2CR)4 (calc. R=H, exp. R=Me), Mo2(OR)6 (calc. R=H, exp. R=CH2CMe3);"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB73.2","doi-asserted-by":"crossref","first-page":"169","DOI":"10.1016\/0010-8545(85)80034-5","volume":"68","author":"Minelli","year":"1985","journal-title":"Coord Chem Rev"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB74","doi-asserted-by":"crossref","first-page":"6","DOI":"10.1016\/S0009-2614(97)01282-7","volume":"284","author":"Adamson","year":"1998","journal-title":"Chem Phys Lett"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB75.1","doi-asserted-by":"crossref","first-page":"783","DOI":"10.1139\/v94-104","volume":"72","author":"Ziegler","year":"1993","journal-title":"Can J Chem"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB75.2","doi-asserted-by":"crossref","first-page":"1801","DOI":"10.1063\/1.465297","volume":"99","author":"Fournier","year":"1993","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB75.3","doi-asserted-by":"crossref","first-page":"4931","DOI":"10.1063\/1.469541","volume":"102","author":"Holthausen","year":"1995","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB76","doi-asserted-by":"crossref","first-page":"2111","DOI":"10.1021\/jp9800970","volume":"102","author":"Facelli","year":"1998","journal-title":"J Phys Chem B"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB77","doi-asserted-by":"crossref","first-page":"11941","DOI":"10.1021\/ja971461w","volume":"119","author":"Pearson","year":"1997","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB78.1","doi-asserted-by":"crossref","first-page":"217","DOI":"10.1007\/BF00211749","volume":"5","author":"Oldfield","year":"1995","journal-title":"J Biomol NMR"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB78.2","doi-asserted-by":"crossref","first-page":"7827","DOI":"10.1021\/ja970124k","volume":"119","author":"Heller","year":"1997","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB79","doi-asserted-by":"crossref","first-page":"3702","DOI":"10.1021\/jo970061o","volume":"62","author":"Stahl","year":"1997","journal-title":"J Org Chem"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB80.1","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1007\/BF01113068","volume":"83","author":"H\u00e4ser","year":"1992","journal-title":"Theor Chim Acta"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB80.2","doi-asserted-by":"crossref","first-page":"5314","DOI":"10.1021\/ja970110e","volume":"119","author":"Hedberg","year":"1997","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB80.3","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1016\/S0009-2614(97)00676-3","volume":"274","author":"B\u00fchl","year":"1997","journal-title":"Chem Phys Lett"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB81.1","author":"B\u00fchl","unstructured":"(a) Unpublished results;"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB81.2","doi-asserted-by":"crossref","first-page":"734","DOI":"10.1002\/(SICI)1521-3765(19980416)4:4<734::AID-CHEM734>3.0.CO;2-C","volume":"4","author":"B\u00fchl","year":"1998","journal-title":"Chem Eur J"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB82","doi-asserted-by":"crossref","first-page":"1693","DOI":"10.1126\/science.271.5256.1693","volume":"271","author":"Saunders","year":"1996","journal-title":"Science"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB83.1","doi-asserted-by":"crossref","first-page":"175","DOI":"10.1016\/S0040-4039(96)02267-8","volume":"38","author":"Billups","year":"1997","journal-title":"Tetrahedron Lett"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB83.2","doi-asserted-by":"crossref","first-page":"4623","DOI":"10.1021\/ja00121a019","volume":"117","author":"B\u00fchl","year":"1995","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB83.3","doi-asserted-by":"crossref","first-page":"649","DOI":"10.1039\/a707286d","volume":"2","author":"Boltalina","year":"1998","journal-title":"J Chem Soc Perkin Trans"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB84","doi-asserted-by":"crossref","first-page":"6317","DOI":"10.1021\/ja960582d","volume":"118","author":"Schleyer","year":"1996","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB85.1","doi-asserted-by":"crossref","first-page":"7921","DOI":"10.1063\/1.475105","volume":"107","author":"Zhang","year":"1997","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB85.2","doi-asserted-by":"crossref","first-page":"7818","DOI":"10.1021\/jp970586k","volume":"101","author":"Wesolowski","year":"1997","journal-title":"J Phys Chem A"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB86","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","author":"Dunning","year":"1989","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB87","author":"Frisch","year":"1995","unstructured":"; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; Gaussian-94, Revision B.2, Gaussian: Pittsburgh, PA, 1995."},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB88","author":"Stanton","year":"1994","unstructured":"ACES-II program by and University of Florida, Gainesville, FL, 1994. We thank Prof. J. Gauss for providing a modified version."},{"key":"10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C-BIB89","doi-asserted-by":"crossref","first-page":"3271","DOI":"10.1103\/PhysRevB.35.3271","volume":"35","author":"Bl\u00fcgel","year":"1987","journal-title":"Phys Rev B"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2F(SICI)1096-987X(19990115)20:1%3C91::AID-JCC10%3E3.0.CO;2-C","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/(SICI)1096-987X(19990115)20:1%3C91::AID-JCC10%3E3.0.CO;2-C","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,7,1]],"date-time":"2021-07-01T09:46:13Z","timestamp":1625132773000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1999,1,15]]},"references-count":114,"journal-issue":{"issue":"1","published-print":{"date-parts":[[1999,1,15]]}},"URL":"https:\/\/doi.org\/10.1002\/(sici)1096-987x(19990115)20:1<91::aid-jcc10>3.0.co;2-c","relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1999,1,15]]}}}