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Article: Linear regression correction to first principle theoretical calculations - Improved descriptors and enlarged training set

TitleLinear regression correction to first principle theoretical calculations - Improved descriptors and enlarged training set
Authors
Issue Date2005
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cplett
Citation
Chemical Physics Letters, 2005, v. 409 n. 4-6, p. 315-321 How to Cite?
AbstractThe linear regression correction previously developed to reduce quantum chemical calculation errors [X.M. Duan, G.L. Song, Z.H. Li, X.J. Wang, G.H. Chen, K.N. Fan, J. Chem. Phys. 121 (2004) 7086] has been further improved by using new descriptors obtained from natural bond orbital analysis and an enlarged training set of 350 organic, inorganic molecules and radicals. The new scheme is better suited for correcting reaction barriers. Upon linear regression correction, the mean absolute deviation for the new set decreases from 284.1, 8.2, 12.4 kcal/mol to 7.3, 3.3, 2.7 kcal/mol for the HF/6-31G(d), B3LYP/6-31G(d), and B3LYP/6-311G(2d,d,p) methods, respectively, and the mean absolute deviation of 12 barrier heights for six hydrogen transfer reactions is reduced from 5.3 to 2.9 kcal/mol for the B3LYP/6-311G(2d,d,p) method. © 2005 Elsevier B.V. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/70390
ISSN
2015 Impact Factor: 1.86
2015 SCImago Journal Rankings: 0.757
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorDuan, XMen_HK
dc.contributor.authorLi, ZHen_HK
dc.contributor.authorHu, HRen_HK
dc.contributor.authorSong, GLen_HK
dc.contributor.authorWang, WNen_HK
dc.contributor.authorChen, GHen_HK
dc.contributor.authorFan, KNen_HK
dc.date.accessioned2010-09-06T06:22:25Z-
dc.date.available2010-09-06T06:22:25Z-
dc.date.issued2005en_HK
dc.identifier.citationChemical Physics Letters, 2005, v. 409 n. 4-6, p. 315-321en_HK
dc.identifier.issn0009-2614en_HK
dc.identifier.urihttp://hdl.handle.net/10722/70390-
dc.description.abstractThe linear regression correction previously developed to reduce quantum chemical calculation errors [X.M. Duan, G.L. Song, Z.H. Li, X.J. Wang, G.H. Chen, K.N. Fan, J. Chem. Phys. 121 (2004) 7086] has been further improved by using new descriptors obtained from natural bond orbital analysis and an enlarged training set of 350 organic, inorganic molecules and radicals. The new scheme is better suited for correcting reaction barriers. Upon linear regression correction, the mean absolute deviation for the new set decreases from 284.1, 8.2, 12.4 kcal/mol to 7.3, 3.3, 2.7 kcal/mol for the HF/6-31G(d), B3LYP/6-31G(d), and B3LYP/6-311G(2d,d,p) methods, respectively, and the mean absolute deviation of 12 barrier heights for six hydrogen transfer reactions is reduced from 5.3 to 2.9 kcal/mol for the B3LYP/6-311G(2d,d,p) method. © 2005 Elsevier B.V. All rights reserved.en_HK
dc.languageengen_HK
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cpletten_HK
dc.relation.ispartofChemical Physics Lettersen_HK
dc.rightsChemical Physics Letters. Copyright © Elsevier BV.en_HK
dc.titleLinear regression correction to first principle theoretical calculations - Improved descriptors and enlarged training seten_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0009-2614&volume=409&spage=315&epage=321&date=2005&atitle=Linear+regression+correction+to+first+principle+theoretical+calculations+-+Improved+descriptors+and+enlarged+training+seten_HK
dc.identifier.emailChen, GH:ghc@yangtze.hku.hken_HK
dc.identifier.authorityChen, GH=rp00671en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.cplett.2005.04.110en_HK
dc.identifier.scopuseid_2-s2.0-20444470091en_HK
dc.identifier.hkuros101890en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-20444470091&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume409en_HK
dc.identifier.issue4-6en_HK
dc.identifier.spage315en_HK
dc.identifier.epage321en_HK
dc.identifier.isiWOS:000230221400031-
dc.publisher.placeNetherlandsen_HK
dc.identifier.scopusauthoridDuan, XM=35263610200en_HK
dc.identifier.scopusauthoridLi, ZH=8881429300en_HK
dc.identifier.scopusauthoridHu, HR=7404097413en_HK
dc.identifier.scopusauthoridSong, GL=36799475100en_HK
dc.identifier.scopusauthoridWang, WN=7501758643en_HK
dc.identifier.scopusauthoridChen, GH=35253368600en_HK
dc.identifier.scopusauthoridFan, KN=7202978313en_HK

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