About: Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals

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scientific article published on 01 August 2006

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в серпні 2006 (uk) im August 2006 veröffentlichter wissenschaftlicher Artikel (de) artículu científicu espublizáu n'agostu de 2006 (ast) scientific article published on 01 August 2006 (en)
publication date	wds:Q63973431-DB3385F4-5048-4054-9546-735652EA9E50
publication date	2006-08-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q63973431-033F520B-CC19-4FC4-BB41-79BCA7F8D29E
language of work or name	English
rdfs:label	Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals (en) Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals (nl)
skos:prefLabel	Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals (en) Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals (nl)
name	Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals (en) Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals (nl)
author	wds:Q63973431-7A8FF76C-6C62-4212-BB62-250D0B4AC0DA wds:Q63973431-87806FCB-28FE-4644-B9EA-5FA1891F4816 wds:Q63973431-c77ebeb2-4a29-e9f1-169b-dbccb7ecbf40
author	Paul von Ragué Schleyer Clémence Corminboeuf Matthew D. Wodrich
title	wds:Q63973431-058FBB99-2A7C-4368-806D-5181E641206F
title	Systematic errors in computed alkane energies using B3LYP and other popular DFT functionals (en)
page(s)	wds:Q63973431-71C8F517-ADB9-4CEA-AA22-C7D7DFEA6BC0
page(s)	3631-3634
instance of	wds:Q63973431-3F66F4AB-943B-421A-A3D0-69C6EEB60C1A
instance of	scholarly article
main subject	wds:Q63973431-9F269F12-FEDC-4FAB-97C3-04B5F8135746
main subject	alkane
PubMed ID	wds:Q63973431-57DE7E9A-9B8D-49C8-AD6A-C76E42FB6FF7
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/16898778
PubMed ID	16898778
published in	wds:Q63973431-4E1DEA57-B85F-4DD8-8EE5-0241DCA0E06A
published in	Organic Letters
issue	wds:Q63973431-A0824E1A-C807-4998-9D91-9AD81558AE47
volume	wds:Q63973431-6E12586A-E671-4E7A-BAC0-F9255DA833DB
issue	17
volume	8
DOI	wds:Q63973431-DB42C7F5-518D-4E91-BC1A-7F054FF3E3D2
DOI	http://dx.doi.org/10.1021/OL061016I
DOI	10.1021/OL061016I
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q63973431
is cites work of	Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics A hierarchy of homodesmotic reactions for thermochemistry Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions. Localized orbital corrections for the calculation of barrier heights in density functional theory Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition error The prediction of Fe Mössbauer parameters by the density functional theory: a benchmark study Accurate reaction enthalpies and sources of error in DFT thermochemistry for aldol, Mannich, and alpha-aminoxylation reactions Quantum mechanical investigations of organocatalysis: mechanisms, reactivities, and selectivities Absolute Configuration of Highly Flexible Natural Products by the Solid-State ECD/TDDFT Method: Ximaolides and Sinulaparvalides Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction? Benzene under High Pressure: a Story of Molecular Crystals Transforming to Saturated Networks, with a Possible Intermediate Metallic Phase Theoretical prediction and the first IR matrix observation of several L-cysteine molecule conformers Perspective: Chemical Information Encoded in Electron Density Synthetic scope, computational chemistry and mechanism of a base induced 5-endo cyclization of benzyl alkynyl sulfides The X1s method for accurate bond dissociation energies Modeling the mechanism of action of lycopene as a hydroxyl radical scavenger Mechanistic investigation of the base-promoted cycloselenoetherification of pent-4-en-1-ol IR low-temperature matrix and ab initio study on beta-alanine conformers Hydroxy Derivatives of Diamantane, Triamantane, and [121]Tetramantane: Selective Preparation of Bis-Apical Derivatives On chirality transfer in electron donor-acceptor complexes. A prediction for the sulfinimine···BF3 system Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations
is cites work of	wds:Q37356214-12F3F1AB-2D12-4E53-AE7C-9DFF3BE6A430 wds:Q80148651-23921C9E-7064-446F-A12C-F341D8EC76DC wds:Q91960791-4260ABA8-F00F-452A-B672-4243F17714B7 wds:Q34713746-893EF646-33D3-4FA8-89B9-9B7A408953FC wds:Q60034368-15ECCF9F-7191-43F0-BA2B-0FAA71AEB517 wds:Q37146921-D2487362-E743-4AED-9B8F-BF77A4C7D206 wds:Q43092978-BDA9CFD8-0DFE-4B36-8BFA-EE2CFB3E08DD wds:Q42935314-AE034F00-BF48-472F-B58E-5EEA0F189782 wds:Q53606268-C1F14358-E267-4E93-8BDA-3A7983935BE2 wds:Q30487301-705618AA-EB82-4A17-9C2F-914270A1DE6E wds:Q35159601-C281FFA3-349E-45A2-A5D7-9CB23B56F67F wds:Q42000164-04699C30-74F3-4153-A0AF-A5233962889B wds:Q84743088-59225A40-CDC5-41A4-A93A-8D07F8545811 wds:Q46374301-E7BCAC8D-A4D3-4B8B-AEA1-8033483EAD89 wds:Q87774176-96EAB60C-ABC2-48FB-8DA6-8488BD6E4DBD wds:Q57742953-5E0B09D4-B8DA-4949-A225-7E66A62780DC wds:Q82799024-324BB4DE-F753-4752-AC85-7E5E4CC4AF78 wds:Q36335358-518DA52A-914D-4869-9D3C-5605A8A546BD wds:Q38815170-4EFFD026-E05F-4BF0-8B19-21F85A56597C wds:Q84613401-B8318E74-71E9-444F-BD47-71A699E56286 wds:Q90448396-024FB76C-DB67-4B97-AB80-4F033B124776

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