{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,10,26]],"date-time":"2023-10-26T16:10:54Z","timestamp":1698336654013},"reference-count":26,"publisher":"Wiley","issue":"10","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3629,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1994,10]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>This article presents the results of an extensive examination of the stable conformations of CH<jats:sub>3<\/jats:sub>CH<jats:sub>2<\/jats:sub>OCH<jats:sub>2<\/jats:sub>CH<jats:sub>2<\/jats:sub>OH at various levels of theory. In particular, 41 initial conformations are optimized using the MM2 force field in BIGSTRN\u20103; the MINDO\/3, MNDO, and AM1 Hamiltonians in AMPAC 2.2; the PM3 Hamiltonian in MOPAC 7.0; and at the HF\/STO\u20103G and HF\/3\u201021G levels using Gaussian 92. The optimized HF\/3\u201021G structures are reoptimized at the HF\/6\u201031G(<jats:italic>d<\/jats:italic>) level, and the unique structures are optimized again at the MP2 = FULL\/6\u201031G(<jats:italic>d<\/jats:italic>) level. In addition, single\u2010point MP2\/6\u201031G(<jats:italic>d<\/jats:italic>) calculations are performed using the HF\/6\u201031G(<jats:italic>d<\/jats:italic>) geometries. The goal is to determine the relative accuracy of each method and discuss their strengths and weaknesses. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540151013","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:03:57Z","timestamp":1104627837000},"page":"1176-1185","source":"Crossref","is-referenced-by-count":3,"title":["Stable conformations of CH<sub>3<\/sub>CH<sub>2<\/sub>OCH<sub>2<\/sub>CH<sub>2<\/sub>OH: A comparison of theoretical methods"],"prefix":"10.1002","volume":"15","author":[{"given":"Brian T.","family":"Luke","sequence":"first","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","first-page":"7505","volume":"81282","author":"Yoon D. Y.","year":"1993","journal-title":"Research Journal 9167"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100131a019"},{"key":"e_1_2_1_4_2","first-page":"307","volume":"17","author":"Pople J. A.","year":"1983","journal-title":"Int. J. Quant. Chem.: QCS"},{"key":"e_1_2_1_5_2","doi-asserted-by":"crossref","unstructured":"P.George M.Trachtman A. M.Brett andC. W.Bock J. C. S. Perkin II 1036(1977).","DOI":"10.1039\/p29770001036"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci00011a020"},{"key":"e_1_2_1_7_2","unstructured":"R. B.Nachbar Jr.andK.Mislow QCPE 559\/IBMW(PVM3)\u2014BIGSTRN\u20103 Quantum Chemistry Program Exchange Creative Arts Building 181 Indiana University Bloomington IN 47405 modified byB. T.Luke."},{"key":"e_1_2_1_8_2","first-page":"395","volume":"13","author":"Allinger N. L.","year":"1981","journal-title":"QCPE"},{"key":"e_1_2_1_9_2","unstructured":"D. A.Liotard E. F.Healy J. M.Riuz andM. J. S.Dewar QCPE 506\/IBNW(PVM3)\u2014AMPAC 2.2 Quantum Chemistry Program Exchange Creative Arts Building 181 Indiana University Bloomington IN 47405 modified byB. T.Luke."},{"key":"e_1_2_1_10_2","unstructured":"J. H. P.Stewart QCPE 455\/IBMW(PVM3)\u2014MOPAC 7.0 Quantum Chemistry Program Exchange Creative Arts Building 181 Indiana University Bloomington IN 47405 modified byB. T.Luke."},{"key":"e_1_2_1_11_2","volume-title":"PVM 3.0 User'4122s Guide and Reference Manual","author":"Geist A.","year":"1993"},{"issue":"2","key":"e_1_2_1_12_2","volume":"14","author":"Luke B. T.","year":"1994","journal-title":"QCPE Bull."},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00839a001"},{"key":"e_1_2_1_14_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00457a004"},{"key":"e_1_2_1_15_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00299a024"},{"key":"e_1_2_1_16_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540100209"},{"key":"e_1_2_1_17_2","unstructured":"M. J. Frisch G. W. Trucks M. Head\u2010Gordon P. M. W. Gill M. W. Wong J. B. Foresman B. G. Johnson H. B. Schlegel M. A. Robb E. S. Replogle R. Gomperts J. L. Andres K. Raghavachari J. S. Binkley C. Gonzalez R. L. Martin D. J. Fox D. J. Defrees J. Baker J. J. P. Stewart J. A. Pople 1992 Gaussian Inc. Pittsburgh PA"},{"key":"e_1_2_1_18_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1672392"},{"key":"e_1_2_1_19_2","doi-asserted-by":"crossref","first-page":"939","DOI":"10.1021\/ja00523a008","volume":"102","author":"Binkley J. S.","year":"1985","journal-title":"J. Am. Chem. Soc."},{"key":"e_1_2_1_20_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1674902"},{"key":"e_1_2_1_21_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.46.618"},{"key":"e_1_2_1_21_3","doi-asserted-by":"publisher","DOI":"10.1002\/qua.560100802"},{"key":"e_1_2_1_22_2","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/0166-1280(94)80055-3","volume":"309","author":"Luke B. T.","year":"1994","journal-title":"Theochem"},{"key":"e_1_2_1_23_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF01898350"},{"key":"e_1_2_1_24_2","doi-asserted-by":"publisher","DOI":"10.1145\/31846.32221"},{"key":"e_1_2_1_25_2","unstructured":"A.InselbergandB.Dimsdale Proceedings of the First IEEE Conference on Visualization\u2010Visualization 90 361(1990)."},{"key":"e_1_2_1_26_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF00129428"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.540151013","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.540151013","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,25]],"date-time":"2023-10-25T07:49:15Z","timestamp":1698220155000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.540151013"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1994,10]]},"references-count":26,"journal-issue":{"issue":"10","published-print":{"date-parts":[[1994,10]]}},"alternative-id":["10.1002\/jcc.540151013"],"URL":"https:\/\/doi.org\/10.1002\/jcc.540151013","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1994,10]]}}}