About: Benchmark quality total atomization energies of small polyatomic molecules

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article by Jan M. L. Martin & Peter R. Taylor published 22 May 1997 in Journal of Chemical Physics

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в травні 1997 (uk) article scientifique publié en 1997 (fr) im Mai 1997 veröffentlichter wissenschaftlicher Artikel (de) article by Jan M. L. Martin & Peter R. Taylor published 22 May 1997 in Journal of Chemical Physics (en)
publication date	wds:Q58738964-5D47500C-6FE9-43CD-83A7-D290B3D4C28A
publication date	1997-05-22 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q58738964-993BAB8E-4726-4DC5-85ED-8CDFD324F73B
language of work or name	English
cites work	wds:Q58738964-17D77858-0676-447E-86C9-F1A85A260FF7 wds:Q58738964-1D7CBE91-7D2F-4C7E-9B73-AC78AC9C13C8 wds:Q58738964-34A3F924-0107-4BA8-81BB-8CED7275332B wds:Q58738964-38F8C70A-8C56-4704-A5C4-F12B9476A9D1 wds:Q58738964-3B05B632-0F1A-41AE-A762-0220018851D4 wds:Q58738964-879F3066-8C97-40F9-815C-F445C6A4F149 wds:Q58738964-A17E6D9C-C060-4839-96D2-E7652845C04C wds:Q58738964-C437F87D-FC49-47FE-ADB3-106AED8829EE wds:Q58738964-CA065FA8-CB8C-4D85-8BDA-42596787B0F5
cites work	Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen A fifth-order perturbation comparison of electron correlation theories A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples Ab initio total atomization energies of small molecules — towards the basis set limit The geometry, vibrational frequencies, and total atomization energy of ethylene. A calibration study The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations On the performance of correlation consistent basis sets for the calculation of total atomization energies, geometries, and harmonic frequencies On the effect of core correlation on the geometry and harmonic frequencies of small polyatomic molecules On the performance of large Gaussian basis sets for the computation of total atomization energies
author name string	wds:Q58738964-219A6DB4-42FC-4EA8-B9EA-3CCDCBB29956 wds:Q58738964-89748150-4632-4BE5-9057-4B4059BDE74F
author name string	Jan M. L. Martin Peter R. Taylor
rdfs:label	Benchmark quality total atomization energies of small polyatomic molecules (en) Benchmark quality total atomization energies of small polyatomic molecules (nl)
skos:prefLabel	Benchmark quality total atomization energies of small polyatomic molecules (en) Benchmark quality total atomization energies of small polyatomic molecules (nl)
name	Benchmark quality total atomization energies of small polyatomic molecules (en) Benchmark quality total atomization energies of small polyatomic molecules (nl)
title	wds:Q58738964-F4AAAB58-9758-4DA1-A56E-8D49C4781253
title	Benchmark quality total atomization energies of small polyatomic molecules (en)
page(s)	wds:Q58738964-5DD0DB12-DEFD-4EAB-8424-0862A6B5241A
page(s)	8620-8623
instance of	wds:Q58738964-94285131-32FE-4302-B3F7-3BF9BD3AD2CC
instance of	scholarly article
published in	wds:Q58738964-20EE72C7-E713-4F7E-9C8F-ED99704E6EDD
published in	Journal of Chemical Physics
issue	wds:Q58738964-66AE1206-BAB4-439D-84DE-6CD2E4AB4B28
volume	wds:Q58738964-30D23A1B-F1CA-4FDC-A6A8-BA3DF746782D
issue	20
volume	106
DOI	wds:Q58738964-BCF39078-29F0-4DC4-B0D6-7B32AFEF9E3A
DOI	http://dx.doi.org/10.1063/1.473918
DOI	10.1063/1.473918
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q58738964
is cites work of	Basis set convergence study of the atomization energy, geometry, and anharmonic force field of SO2: The importance of inner polarization functions Basis-set convergence in correlated calculations on Ne, N2, and H2O Thermochemical analysis of core correlation and scalar relativistic effects on molecular atomization energies Basis set convergence in second-row compounds. The importance of core polarization functions Extrapolating to the one-electron basis-set limit in electronic structure calculations. Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit. Basis-set extrapolation Basis-set extrapolation of the correlation energy The ground-state spectroscopic constants of Be2 revisited Internal rotation in peroxynitrous acid (ONOOH). Basis-set convergence of the energy in molecular Hartree–Fock calculations Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations Correlation energy extrapolation by intrinsic scaling. V. Electronic energy, atomization energy, and enthalpy of formation of water Definitive heat of formation of methylenimine, CH2?NH, and of methylenimmonium ion, CH2NH2+, by means of W2 theory Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: halogen oxidants stabilized by electron correlation Investigating inclusion complexes using quantum chemical methods. Infinite basis limits in electronic structure theory Accurateab initioanharmonic force field and heat of formation for silane Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations Revisiting the thermochemistry of chlorine fluorides. Orbital nonrelaxed coupled cluster singles and doubles with perturbative triples corrections calculations of first-order one-electron properties Low energy hydrogenation products of extended pi systems CnH2x: a density functional theory search strategy, benchmarked against CCSD(T), and applied to C60. Accurate Bond Energies of Hydrocarbons from Complete Basis Set Extrapolated Multi-Reference Singles and Doubles Configuration Interaction Coupled-cluster connected-quadruples corrections to atomization energies Basis-set convergence of the two-electron Darwin term
is cites work of	wds:Q56813616-EE871B94-E4A4-46B6-9FE0-D7D456E0A7E7 wds:Q51233610-EC562594-2486-42D1-A19A-E76F7F424469 wds:Q60495103-24D259D7-3F07-4F5E-9699-C40C39F7AB48 wds:Q83321040-0BD83413-3775-4758-A662-9432B6B4238E wds:Q41633009-B579EE4E-1A0B-4EDB-BA34-878623D049BF wds:Q51911044-7E68071D-898A-479B-8CC5-2DD9346A8755 wds:Q58687321-6D16A702-0E6A-4D03-A045-54DF17BA76C0 wds:Q58738911-6C2B1290-C107-4CCD-A5DD-1A6CA9933C8F wds:Q58738902-9F165228-96F6-4617-BC53-567E84BB01C0 wds:Q60495074-DD5CD70F-3E18-4AFB-85DF-7B9AAB2F95B6 wds:Q57966341-E5D5A13E-40C7-44A1-B8FC-CBD2124E0CF9 wds:Q57966595-EBE6DBF3-122A-46F1-9772-E08B3C3EE493 wds:Q46448016-98606B59-9C66-4E4B-B03A-D67C73A790DC wds:Q48059754-12F798AB-2AA7-444A-BC4A-BA242552A745 wds:Q58738864-F6005E03-22B5-44FE-BD8E-BD210150569F wds:Q57402364-F73E3546-AAFD-49D2-BEB3-92E18D4E755A wds:Q37979151-0F6168DB-1646-48BB-B2F7-4D087642CFF9 wds:Q60648419-67A8EDD1-7D84-4CCF-883B-C271EA463265 wds:Q58738753-F4958DB8-57E8-41EC-838F-6E0DC576D86B wds:Q46221715-51C5F530-25C4-4C75-A7E7-DFA36F0E1656

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