{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,3]],"date-time":"2025-11-03T08:58:31Z","timestamp":1762160311133},"reference-count":13,"publisher":"Wiley","issue":"8","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":4055,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1993,8]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The AM1 and PM3 potential energy surfaces of cyclopentane have been compared and the energy difference between two (boat and chair) cyclohexane conformers analyzed. The effects of reparameterization and different core\u2010repulsion functions (CRFs) have been studied. The H\uf8ffH, C\uf8ffH, and C\uf8ffC CRF energy contributions have been calculated separately. The results show that the CRF energy corrections stabilize the correct (MM2 and <jats:italic>ab initio<\/jats:italic>) geometries. The PM3 equilibrium geometry of cyclopentane is closer to the MM2 and <jats:italic>ab initio<\/jats:italic> results than the AM1 geometry. It is known that above 190 pm the AM1 H\uf8ffH CRF curve is smooth and negative but the PM3 H\uf8ffH CRF curve has a trough and a shoulder. It has been shown that this latter oscillation is not damped by other parameters. As a result, the H\uf8ffH PM3 energy gradient curve is different from the quasilinear AM1 and <jats:italic>ab initio<\/jats:italic> gradient curves. \u00a9 1993 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540140803","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:02:31Z","timestamp":1104627751000},"page":"895-898","source":"Crossref","is-referenced-by-count":48,"title":["Analysis of the core\u2010repulsion functions used in AM1 and PM3 semiempirical calculations: Conformational analysis of ring systems"],"prefix":"10.1002","volume":"14","author":[{"given":"G.I.","family":"Csonka","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130413"},{"key":"e_1_2_1_3_2","unstructured":"MM2(77) QCPE 395;"},{"key":"e_1_2_1_3_3","unstructured":"MM2(85) QCPE."},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00299a024"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00523a008"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540100208"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540100209"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1016\/0166-1280(88)80074-5"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00457a004"},{"key":"e_1_2_1_10_2","first-page":"5","volume":"11","author":"Buss V.","year":"1991","journal-title":"QCPE Bull."},{"key":"e_1_2_1_11_2","unstructured":"J.J.P.Stewart MOPAC QCPE455."},{"key":"e_1_2_1_12_2","unstructured":"R.D.AmosandJ.E.Rice CADPAC issue 4.2 Cambridge 1989."},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja01494a069"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.540140803","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.540140803","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,25]],"date-time":"2023-10-25T12:24:37Z","timestamp":1698236677000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.540140803"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1993,8]]},"references-count":13,"journal-issue":{"issue":"8","published-print":{"date-parts":[[1993,8]]}},"alternative-id":["10.1002\/jcc.540140803"],"URL":"https:\/\/doi.org\/10.1002\/jcc.540140803","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1993,8]]}}}