{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T14:10:06Z","timestamp":1786975806411,"version":"build-2736575974"},"reference-count":84,"publisher":"Wiley","issue":"11","license":[{"start":{"date-parts":[[2015,9,1]],"date-time":"2015-09-01T00:00:00Z","timestamp":1441065600000},"content-version":"tdm","delay-in-days":5875,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Comput. Chem."],"published-print":{"date-parts":[[1999,8]]},"DOI":"10.1002\/(sici)1096-987x(199908)20:11<1112::aid-jcc2>3.0.co;2-2","type":"journal-article","created":{"date-parts":[[2002,9,10]],"date-time":"2002-09-10T13:51:46Z","timestamp":1031665906000},"page":"1112-1129","source":"Crossref","is-referenced-by-count":23,"title":["Prediction of approximate transition states by Bell-Evans-Polanyi principle: I"],"prefix":"10.1002","volume":"20","author":[{"given":"Josep Maria","family":"Anglada","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Emili","family":"Besal\ufffd","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Josep Maria","family":"Bofill","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ramon","family":"Crehuet","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","reference":[{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB1.1","doi-asserted-by":"crossref","first-page":"12771","DOI":"10.1021\/jp953748q","volume":"100","author":"Truhlar","year":"1996","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB1.2","volume-title":"Encyclopedia of Computational Chemistry","author":"Garret","year":"1998","unstructured":"(b) ; In: eds. Encyclopedia of Computational Chemistry; Wiley: Chichester, UK, 1998."},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB2.1","first-page":"249","volume":"67","author":"Schlegel","year":"1987","journal-title":"Adv Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB2.2","volume-title":"Modern Electronic Structure Theory","author":"Schlegel","year":"1995","unstructured":"(b) In: ed. Modern Electronic Structure Theory; World Scientific: Singapore, 1995."},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB3","doi-asserted-by":"crossref","first-page":"262","DOI":"10.1021\/ja00080a030","volume":"116","author":"Shaik","year":"1994","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB4.1","doi-asserted-by":"crossref","first-page":"414","DOI":"10.1098\/rspa.1936.0060","volume":"154","author":"Bell","year":"1936","journal-title":"Proc R Soc London Ser A"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB4.2","doi-asserted-by":"crossref","first-page":"114","DOI":"10.1098\/rspa.1940.0081","volume":"176","author":"Bell","year":"1940","journal-title":"Proc R Soc London Ser A"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB4.3","doi-asserted-by":"crossref","first-page":"604","DOI":"10.1039\/tf9353100604","volume":"31","author":"Ogg","year":"1935","journal-title":"Trans Faraday Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB4.4","doi-asserted-by":"crossref","first-page":"875","DOI":"10.1039\/tf9353100875","volume":"31","author":"Evans","year":"1935","journal-title":"Trans Faraday Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB4.5","doi-asserted-by":"crossref","DOI":"10.1039\/tf9363201333","volume":"32","author":"Evans","year":"1936","journal-title":"Trans Faraday Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB4.6","doi-asserted-by":"crossref","first-page":"448","DOI":"10.1039\/tf9373300448","volume":"33","author":"Evans","year":"1937","journal-title":"Trans Faraday Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB4.7","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1039\/tf9383400011","volume":"34","author":"Evans","year":"1938","journal-title":"Trans Faraday Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB4.8","doi-asserted-by":"crossref","first-page":"614","DOI":"10.1039\/tf9383400614","volume":"34","author":"Evans","year":"1938","journal-title":"Trans Faraday Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB4.9","doi-asserted-by":"crossref","first-page":"824","DOI":"10.1039\/tf9393500824","volume":"35","author":"Evans","year":"1939","journal-title":"Trans Faraday Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB4.10","doi-asserted-by":"crossref","first-page":"377","DOI":"10.1039\/tf9413700377","volume":"37","author":"Baughan","year":"1941","journal-title":"Trans Faraday Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB4.11","doi-asserted-by":"crossref","first-page":"648","DOI":"10.1039\/tf9413700648","volume":"37","author":"Baughan","year":"1941","journal-title":"Trans Faraday Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB4.12","doi-asserted-by":"crossref","first-page":"719","DOI":"10.1039\/tf9464200719","volume":"42","author":"Evans","year":"1946","journal-title":"Trans Faraday Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB4.13","doi-asserted-by":"crossref","first-page":"461","DOI":"10.1039\/tf9494500461","volume":"45","author":"Warhurst","year":"1949","journal-title":"Trans Faraday Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB4.14","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1098\/rspa.1951.0097","volume":"207","author":"Warhurst","year":"1951","journal-title":"Proc R Soc London Ser A"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB5.1","doi-asserted-by":"crossref","first-page":"340","DOI":"10.1126\/science.117.3039.340","volume":"117","author":"Leffler","year":"1953","journal-title":"Science"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB5.2","doi-asserted-by":"crossref","first-page":"334","DOI":"10.1021\/ja01607a027","volume":"77","author":"Hammond","year":"1955","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB5.3","doi-asserted-by":"crossref","first-page":"2915","DOI":"10.1021\/ja00988a020","volume":"89","author":"Thornton","year":"1967","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB5.4","doi-asserted-by":"crossref","first-page":"891","DOI":"10.1021\/j100849a019","volume":"72","author":"Marcus","year":"1968","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB5.5","volume":"274","author":"More O'Ferrall","year":"1970","journal-title":"J Chem Soc B"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB5.6","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1021\/ja00313a042","volume":"106","author":"Dewar","year":"1984","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB6","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1021\/cr00070a001","volume":"85","author":"Jencks","year":"1985","journal-title":"Chem Rev"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB7","volume-title":"Electrons in Chemical Reactions: First Principles","author":"Salem","year":"1982","unstructured":"Electrons in Chemical Reactions: First Principles; Wiley: New York, 1982."},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB8.1","doi-asserted-by":"crossref","first-page":"1198","DOI":"10.1021\/ja00317a004","volume":"106","author":"Bernardi","year":"1984","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB8.2","doi-asserted-by":"crossref","first-page":"1408","DOI":"10.1021\/ja00267a008","volume":"108","author":"Bernardi","year":"1986","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB8.3","doi-asserted-by":"crossref","first-page":"544","DOI":"10.1021\/ja00236a037","volume":"109","author":"Bernardi","year":"1987","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB8.4","first-page":"155","volume":"67","author":"Bernardi","year":"1987","journal-title":"Adv Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB9.1","doi-asserted-by":"crossref","first-page":"595","DOI":"10.1016\/0009-2614(86)80407-9","volume":"129","author":"McDouall","year":"1986","journal-title":"Chem Phys Lett"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB9.2","doi-asserted-by":"crossref","first-page":"296","DOI":"10.1002\/jcc.540080405","volume":"8","author":"Bernardi","year":"1987","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB10.1","doi-asserted-by":"crossref","first-page":"371","DOI":"10.1016\/0009-2614(85)80436-X","volume":"119","author":"Morokuma","year":"1985","journal-title":"Chem Phys Lett"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB10.2","doi-asserted-by":"crossref","first-page":"331","DOI":"10.1016\/0009-2614(86)80082-3","volume":"123","author":"Kamiya","year":"1986","journal-title":"Chem Phys Lett"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB11.1","doi-asserted-by":"crossref","first-page":"1596","DOI":"10.1021\/ja00031a009","volume":"114","author":"Jensen","year":"1992","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB11.2","doi-asserted-by":"crossref","first-page":"1199","DOI":"10.1002\/jcc.540151103","volume":"15","author":"Jensen","year":"1994","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB12","doi-asserted-by":"crossref","first-page":"2168","DOI":"10.1063\/1.467722","volume":"101","author":"Ruedenberg","year":"1994","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB13.1","doi-asserted-by":"crossref","first-page":"5467","DOI":"10.1016\/0040-4039(82)80159-7","volume":"23","author":"Pross","year":"1982","journal-title":"Tetrahedron Lett"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB13.2","doi-asserted-by":"crossref","first-page":"363","DOI":"10.1021\/ar00094a001","volume":"16","author":"Pross","year":"1983","journal-title":"Acc Chem Res"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB13.3","doi-asserted-by":"crossref","first-page":"197","DOI":"10.1002\/9780470171943.ch4","volume":"15","author":"Shaik","year":"1985","journal-title":"Prog Phys Org Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB13.4","first-page":"99","volume":"21","author":"Pross","year":"1985","journal-title":"Adv Org Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB13.5","doi-asserted-by":"crossref","first-page":"193","DOI":"10.1351\/pac199163020195","volume":"63","author":"Shaik","year":"1991","journal-title":"Pure Appl Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB13.6","volume-title":"Theoretical Aspects of Physical Organic Chemistry. The SN2 Mechanism","author":"Shaik","year":"1992","unstructured":"(f) ; ; Theoretical Aspects of Physical Organic Chemistry. The SN2 Mechanism; Wiley: New York, 1992."},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB14.1","doi-asserted-by":"crossref","first-page":"5661","DOI":"10.1021\/j100352a007","volume":"93","author":"Sini","year":"1989","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB14.2","doi-asserted-by":"crossref","first-page":"4089","DOI":"10.1021\/j100373a038","volume":"94","author":"Maitre","year":"1990","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB15.1","doi-asserted-by":"crossref","first-page":"6218","DOI":"10.1021\/ja00540a008","volume":"102","author":"Warshel","year":"1980","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB15.2","doi-asserted-by":"crossref","first-page":"3167","DOI":"10.1021\/bi00514a028","volume":"20","author":"Warshel","year":"1981","journal-title":"Biochemistry"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB15.3","doi-asserted-by":"crossref","first-page":"284","DOI":"10.1021\/ar00069a004","volume":"14","author":"Warshel","year":"1981","journal-title":"Acc Chem Res"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB15.4","doi-asserted-by":"crossref","first-page":"5297","DOI":"10.1021\/ja00224a011","volume":"110","author":"Hwang","year":"1988","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB15.5","doi-asserted-by":"crossref","first-page":"4680","DOI":"10.1021\/bi00437a026","volume":"28","author":"Aqvist","year":"1989","journal-title":"Biochemistry"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB15.6","volume-title":"Computer Modeling of Chemical Reactions in Enzymes and Solutions","author":"Warshel","year":"1991","unstructured":"(f) Computer Modeling of Chemical Reactions in Enzymes and Solutions; Wiley: New York, 1991;"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB15.7","doi-asserted-by":"crossref","first-page":"2523","DOI":"10.1021\/cr00023a010","volume":"93","author":"Aqvist","year":"1993","journal-title":"Chem Rev"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB16","doi-asserted-by":"crossref","first-page":"10508","DOI":"10.1021\/ja00052a055","volume":"114","author":"Kim","year":"1992","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB17.1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/jcc.540150102","volume":"15","author":"Bofill","year":"1994","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB17.2","doi-asserted-by":"crossref","first-page":"1326","DOI":"10.1002\/jcc.540161103","volume":"16","author":"Bofill","year":"1995","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB17.3","doi-asserted-by":"crossref","first-page":"359","DOI":"10.1016\/0009-2614(96)00876-7","volume":"260","author":"Bofill","year":"1996","journal-title":"Chem Phys. Lett"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB18.1","doi-asserted-by":"crossref","first-page":"969","DOI":"10.1063\/1.1724312","volume":"3","author":"L\u00f6wdin","year":"1962","journal-title":"J Math Phys"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB18.2","doi-asserted-by":"crossref","first-page":"1171","DOI":"10.1063\/1.1703860","volume":"3","author":"L\u00f6wdin","year":"1962","journal-title":"J Math Phys"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB19","doi-asserted-by":"crossref","first-page":"5884","DOI":"10.1021\/j100378a052","volume":"94","author":"Chang","year":"1990","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB20","doi-asserted-by":"crossref","first-page":"4544","DOI":"10.1021\/jp970036m","volume":"101","author":"Minichino","year":"1997","journal-title":"J Phys Chem B"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB21.1","doi-asserted-by":"crossref","first-page":"2800","DOI":"10.1063\/1.442352","volume":"75","author":"Cerjan","year":"1981","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB21.2","doi-asserted-by":"crossref","first-page":"2745","DOI":"10.1021\/j100238a013","volume":"87","author":"Simons","year":"1983","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB21.3","doi-asserted-by":"crossref","first-page":"1510","DOI":"10.1021\/j150652a013","volume":"88","author":"O'Neal","year":"1984","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB21.4","doi-asserted-by":"crossref","first-page":"52","DOI":"10.1021\/j100247a015","volume":"89","author":"Banerjee","year":"1985","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB21.5","doi-asserted-by":"crossref","first-page":"684","DOI":"10.1021\/j100250a026","volume":"89","author":"Taylor","year":"1985","journal-title":"J Phys. Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB21.6","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1002\/jcc.540070402","volume":"7","author":"Baker","year":"1986","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB21.7","doi-asserted-by":"crossref","first-page":"340","DOI":"10.1063\/1.458435","volume":"92","author":"Nichols","year":"1990","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB21.8","doi-asserted-by":"crossref","first-page":"503","DOI":"10.1016\/0009-2614(91)90115-P","volume":"182","author":"Helgaker","year":"1991","journal-title":"Chem Phys Lett"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB21.9","doi-asserted-by":"crossref","first-page":"189","DOI":"10.1007\/BF01113251","volume":"82","author":"Culot","year":"1992","journal-title":"Theor Chim Acta"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB21.10","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1002\/(SICI)1097-461X(1997)62:2<153::AID-QUA3>3.0.CO;2-V","volume":"62","author":"Anglada","year":"1997","journal-title":"Int J Quantum Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB21.11","doi-asserted-by":"crossref","first-page":"265","DOI":"10.1007\/s002140050387","volume":"100","author":"Besal\u00fa","year":"1998","journal-title":"Theor Chem Acc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB22","doi-asserted-by":"crossref","first-page":"75","DOI":"10.1007\/BF00547608","volume":"53","author":"M\u00fcller","year":"1979","journal-title":"Theor Chim Acta"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB23","volume-title":"Mathematica","author":"Wolfram","year":"1988","unstructured":"Mathematica; Addison-Wesley: Redwood City, CA, 1988, and associated computer programs."},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB24.1","doi-asserted-by":"crossref","first-page":"2160","DOI":"10.1021\/ja00162a017","volume":"112","author":"Olivella","year":"1990","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB24.2","doi-asserted-by":"crossref","first-page":"469","DOI":"10.1016\/S0009-2614(97)00310-2","volume":"269","author":"Anglada","year":"1997","journal-title":"Chem Phys Lett"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB25","doi-asserted-by":"crossref","first-page":"3902","DOI":"10.1021\/ja00299a024","volume":"107","author":"Dewar","year":"1985","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB26","doi-asserted-by":"crossref","first-page":"5117","DOI":"10.1063\/1.437353","volume":"70","author":"Goddard","year":"1979","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB27","doi-asserted-by":"crossref","first-page":"298","DOI":"10.1021\/ja00469a059","volume":"100","author":"Lucchese","year":"1978","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB28","doi-asserted-by":"crossref","first-page":"3394","DOI":"10.1021\/j100462a017","volume":"84","author":"Harding","year":"1980","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB29","doi-asserted-by":"crossref","first-page":"4422","DOI":"10.1021\/ja00301a010","volume":"107","author":"Schr\u00f6der","year":"1985","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB30","doi-asserted-by":"crossref","first-page":"8628","DOI":"10.1021\/ja00023a008","volume":"113","author":"Olivella","year":"1991","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB31","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1007\/BF00533485","volume":"28","author":"Hariharan","year":"1973","journal-title":"Theor Chim Acta"},{"key":"10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2-BIB32","author":"Frisch","year":"1995","unstructured":"; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; Gaussian; Gaussian, Inc.: Pittsburgh, PA, 1995."}],"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(199908)20:11%3C1112::AID-JCC2%3E3.0.CO;2-2","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/(SICI)1096-987X(199908)20:11%3C1112::AID-JCC2%3E3.0.CO;2-2","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,12,29]],"date-time":"2023-12-29T13:37:21Z","timestamp":1703857041000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1999,8]]},"references-count":84,"journal-issue":{"issue":"11","published-print":{"date-parts":[[1999,8]]}},"URL":"https:\/\/doi.org\/10.1002\/(sici)1096-987x(199908)20:11<1112::aid-jcc2>3.0.co;2-2","relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1999,8]]}}}