Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter-and intra-molecular interactions

We recently demonstrated that dispersion-correcting potentials (DCPs), which are atom-centered Gaussian-type functions that were developed for use with B3LYP (Torres and DiLabio in J Phys Chem Lett 3:1738-1744, 2012), greatly improved the ability of the underlying functional to predict non-covalent...

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Fecha de publicación:: 2013

Institución:: Universidad Tecnológica de Bolívar

Repositorio:: Repositorio Institucional UTB

Idioma:: eng

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dc.title.none.fl_str_mv	Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter-and intra-molecular interactions
title	Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter-and intra-molecular interactions
spellingShingle	Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter-and intra-molecular interactions B3LYP Density-functional theory Dispersion interactions Dispersion-correcting potentials
title_short	Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter-and intra-molecular interactions
title_full	Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter-and intra-molecular interactions
title_fullStr	Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter-and intra-molecular interactions
title_full_unstemmed	Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter-and intra-molecular interactions
title_sort	Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter-and intra-molecular interactions
dc.subject.keywords.none.fl_str_mv	B3LYP Density-functional theory Dispersion interactions Dispersion-correcting potentials
topic	B3LYP Density-functional theory Dispersion interactions Dispersion-correcting potentials
description	We recently demonstrated that dispersion-correcting potentials (DCPs), which are atom-centered Gaussian-type functions that were developed for use with B3LYP (Torres and DiLabio in J Phys Chem Lett 3:1738-1744, 2012), greatly improved the ability of the underlying functional to predict non-covalent interactions. However, the recent application of the B3LYP-DCP approach to study the β-scission of the cumyloxyl radical led to a calculated barrier height that was over-estimated by ca. 8 kcal/mol. We demonstrate in the present work that the source of this error arises from the previously developed carbon atom DCPs, which erroneously alters the electron density in the C-C covalent-bonding region. In this work, we developed a new C-DCP with a form that was expected to less strongly influence the electron density in the covalent bonding region. Tests of the new C-DCP, in conjunction with previously published H-, N-, and O-DCPs, with B3LYP-DCP/6-31?G(2d,2p) on the S66, S22B, HSG-A, and HC12 databases of non-covalently interacting dimers showed that it is one of the most accurate methods available for treating intermolecular interactions, giving mean absolute errors (MAEs) of 0.19, 0.27, 0.16, and 0.18 kcal/mol, respectively. Additional testing on the S12L database of very large complexation systems gave an MAE of 2.6 kcal/mol, demonstrating that the B3LYP-DCP/6-31?G(2d,2p) approach to be one of the best-performing and most feasible methods for treating large systems containing significant non-covalent interactions. Finally, we showed that the modeling of C-C-making/C-C-breaking chemistry is well predicted using the newly developed DCPs. In addition to predicting a barrier height for the β-scission of the cumyloxyl radical, that is, within 1.7 kcal/mol of the high-level value, application of B3LYP-DCP/6-31+G(2d,2p) to 10 databases that include reaction barrier heights and energies, isomerization energies, and relative conformation energies gives performance that is among the best of all available dispersion-corrected density-functional theory approaches. © Springer-Verlag Berlin Heidelberg 2013.
publishDate	2013
dc.date.issued.none.fl_str_mv	2013
dc.date.accessioned.none.fl_str_mv	2020-03-26T16:32:53Z
dc.date.available.none.fl_str_mv	2020-03-26T16:32:53Z
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dc.type.spa.none.fl_str_mv	Artículo
status_str	publishedVersion
dc.identifier.citation.none.fl_str_mv	Theoretical Chemistry Accounts; Vol. 132, Núm. 10; pp. 1-13
dc.identifier.issn.none.fl_str_mv	1432881X
dc.identifier.uri.none.fl_str_mv	https://hdl.handle.net/20.500.12585/9070
dc.identifier.doi.none.fl_str_mv	10.1007/s00214-013-1389-x
dc.identifier.instname.none.fl_str_mv	Universidad Tecnológica de Bolívar
dc.identifier.reponame.none.fl_str_mv	Repositorio UTB
dc.identifier.orcid.none.fl_str_mv	7003322749 17434516800 35094573000
identifier_str_mv	Theoretical Chemistry Accounts; Vol. 132, Núm. 10; pp. 1-13 1432881X 10.1007/s00214-013-1389-x Universidad Tecnológica de Bolívar Repositorio UTB 7003322749 17434516800 35094573000
url	https://hdl.handle.net/20.500.12585/9070
dc.language.iso.none.fl_str_mv	eng
language	eng
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spelling	2020-03-26T16:32:53Z2020-03-26T16:32:53Z2013Theoretical Chemistry Accounts; Vol. 132, Núm. 10; pp. 1-131432881Xhttps://hdl.handle.net/20.500.12585/907010.1007/s00214-013-1389-xUniversidad Tecnológica de BolívarRepositorio UTB70033227491743451680035094573000We recently demonstrated that dispersion-correcting potentials (DCPs), which are atom-centered Gaussian-type functions that were developed for use with B3LYP (Torres and DiLabio in J Phys Chem Lett 3:1738-1744, 2012), greatly improved the ability of the underlying functional to predict non-covalent interactions. However, the recent application of the B3LYP-DCP approach to study the β-scission of the cumyloxyl radical led to a calculated barrier height that was over-estimated by ca. 8 kcal/mol. We demonstrate in the present work that the source of this error arises from the previously developed carbon atom DCPs, which erroneously alters the electron density in the C-C covalent-bonding region. In this work, we developed a new C-DCP with a form that was expected to less strongly influence the electron density in the covalent bonding region. Tests of the new C-DCP, in conjunction with previously published H-, N-, and O-DCPs, with B3LYP-DCP/6-31?G(2d,2p) on the S66, S22B, HSG-A, and HC12 databases of non-covalently interacting dimers showed that it is one of the most accurate methods available for treating intermolecular interactions, giving mean absolute errors (MAEs) of 0.19, 0.27, 0.16, and 0.18 kcal/mol, respectively. Additional testing on the S12L database of very large complexation systems gave an MAE of 2.6 kcal/mol, demonstrating that the B3LYP-DCP/6-31?G(2d,2p) approach to be one of the best-performing and most feasible methods for treating large systems containing significant non-covalent interactions. Finally, we showed that the modeling of C-C-making/C-C-breaking chemistry is well predicted using the newly developed DCPs. In addition to predicting a barrier height for the β-scission of the cumyloxyl radical, that is, within 1.7 kcal/mol of the high-level value, application of B3LYP-DCP/6-31+G(2d,2p) to 10 databases that include reaction barrier heights and energies, isomerization energies, and relative conformation energies gives performance that is among the best of all available dispersion-corrected density-functional theory approaches. © Springer-Verlag Berlin Heidelberg 2013.Recurso electrónicoapplication/pdfenghttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/restrictedAccessAtribución-NoComercial 4.0 Internacionalhttp://purl.org/coar/access_right/c_16echttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84881336796&doi=10.1007%2fs00214-013-1389-x&partnerID=40&md5=53d83e02febee97c76c8a0937d46860aExtension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter-and intra-molecular interactionsinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArtículohttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_2df8fbb1B3LYPDensity-functional theoryDispersion interactionsDispersion-correcting potentialsDiLabio G.A.Koleini M.Torres E.Pauling, L., Corey, R.B., Branson, H.R., The structure of proteins: Two hydrogen-bonded helical configurations of the polypeptide chain (1951) Proc Natl Acad Sci USA, 37, pp. 205-211Astbury, W.T., Some problems in the X-ray analysis of the structure of animal hairs and other protein fibres (1933) Trans Faraday Soc, 29, pp. 193-205Wu, X., Vargas, M.C., Nayak, S., Lotrich, V., Scoles, G., Towards extending the applicability of density functional theory to weakly bound systems (2001) J Chem Phys, 115, pp. 8748-8757Wu, Q., Yang, W., Empirical correction to density functional theory for van der Waals interactions (2002) J Chem Phys, 116, pp. 515-524Grimme, S., Accurate description of van der Waals 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(2010) Mol Phys, 108, pp. 2655-2666Grimme, S., Steinmetz, M., Korth, M., How to compute isomerization energies of organic molecules with quantum chemical methods (2007) J Org Chem, 72, pp. 2118-2126Huenerbein, R., Schirmer, B., Moellmann, J., Grimme, S., Effects of London dispersion on the isomerization reactions of large organic molecules: A density functional benchmark study (2010) Phys Chem Chem Phys, 12, pp. 6940-6948Řeha, D., Valdes, H., Vondrášek, J., Hobza, P., Abu-Riziq, A., Crews, B., de Vries, M.S., Structure and IR spectrum of phenylalanyl-glycyl-glycine tripeptide in the gas-phase: IR/UV experiments, Ab initio quantum chemical calculations, and molecular dynamic simulations (2005) Chem Euro J, 11, pp. 6803-6817Gruzman, D., Karton, A., Martin, J.M.L., Performance of Ab initio and density functional methods for conformational equilibria of CnH2n?2 alkane isomers (n = 4-8) (2009) J Phys Chem A, 113, pp. 11974-11983Csonka, G.I., French, A.D., Johnson, G.P., Stortz, C.A., Evaluation of density functionals and basis sets for carbohydrates (2009) J Chem Theory Comput, 5, pp. 679-692http://purl.org/coar/resource_type/c_6501THUMBNAILMiniProdInv.pngMiniProdInv.pngimage/png23941https://repositorio.utb.edu.co/bitstream/20.500.12585/9070/1/MiniProdInv.png0cb0f101a8d16897fb46fc914d3d7043MD5120.500.12585/9070oai:repositorio.utb.edu.co:20.500.12585/90702021-02-02 14:52:32.092Repositorio Institucional UTBrepositorioutb@utb.edu.co

Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter-and intra-molecular interactions

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