About: Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations Goto Sponge NotDistinct Permalink

An Entity of Type : wikibase:Item, within Data Space : wikidata.demo.openlinksw.com associated with source document(s)

article by Keld L. Bak et al published June 2000 in Journal of Chemical Physics

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в червні 2000 (uk) article scientifique publié en juin 2000 (fr) im Juni 2000 veröffentlichter wissenschaftlicher Artikel (de) article by Keld L. Bak et al published June 2000 in Journal of Chemical Physics (en)
publication date	wds:Q60495080-7BBC9592-AFA3-4D08-B0B0-69E9E53E6991
publication date	2000-06-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q60495080-8DB23E00-3608-4966-8CAA-A3AF4890F3CF
language of work or name	English
cites work	wds:Q60495080-0D183B67-4612-492F-9D41-DDB501ACD851 wds:Q60495080-2489129C-EA6F-4FBF-98FF-7349D33A1B77 wds:Q60495080-2B1EF948-E4C9-43FC-96C8-C24EC1EC2A14 wds:Q60495080-5FE5EB95-7262-4AEB-9DE2-6210DFDEFF63 wds:Q60495080-66161520-01B5-4FA5-AC16-8563B4D4FD3C wds:Q60495080-755871CB-BF47-4A63-AA8E-E26FD1E7B75B wds:Q60495080-817F2E22-8D19-4CAC-A715-DAD979298FEE wds:Q60495080-8CA02286-07F2-4D79-9158-85B9FA3A8CB9 wds:Q60495080-8DA23556-A321-431D-8D5E-852C0951FE49 wds:Q60495080-8E1A8206-F436-440C-9EDA-B84C5C412FCE wds:Q60495080-8E441856-5FF3-4978-936C-4953AC08DA08 wds:Q60495080-90977F14-2B57-4FBE-A9C2-36BA0EADA190 wds:Q60495080-90FB04B2-5A98-42FF-8AE6-6C31E8FE9163 wds:Q60495080-AFF5EDA9-7CBB-477A-9BD3-AE02B73F84A4 wds:Q60495080-B0D4D7C4-36E6-4A42-95FF-8D09B305AFB9 wds:Q60495080-BB5914DF-8D64-4E1D-B9CA-E48DA21CCA3B wds:Q60495080-CD6A3851-53E1-4B09-9EB9-32C09DA46CC6 wds:Q60495080-DFE27774-141C-4283-9C46-A7D17B973F82 wds:Q60495080-F11DDA26-2558-4E33-A881-69E256B6EA89 wds:Q60495080-F8D33B8C-96D7-4FF7-B1D5-AE6C26E498E4 wds:Q60495080-FD9F1F6A-1FB9-4302-BE28-F9DB907368CA
cites work	The prediction of molecular equilibrium structures by the standard electronic wave functions Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Basis-set convergence in correlated calculations on Ne, N2, and H2O Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory 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 An accurate ab initio quartic force field for ammonia Quadratic configuration interaction. A general technique for determining electron correlation energies Basis-set convergence of correlated calculations on water Accurate quartic force fields and vibrational frequencies for hydrogen cyanide and hydrogen isocyanide Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon The integral‐direct coupled cluster singles and doubles model The molecular structure of ferrocene A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model Benchmark quality total atomization energies of small polyatomic molecules Coupled-cluster methods with internal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches Basis-set convergence of the energy in molecular Hartree–Fock calculations An accurate quartic force field and vibrational frequencies for HNO and DNO Highly accurate calculations of molecular electronic structure Infinite basis limits in electronic structure theory Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies
author name string	wds:Q60495080-BBE93565-027E-496A-8E9F-8BA00E9B7543 wds:Q60495080-E0FB7130-2D5B-4B83-8527-C832CA63B7E2
author name string	Jeppe Olsen Keld L. Bak
rdfs:label	Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations (en) Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations (nl)
skos:prefLabel	Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations (en) Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations (nl)
name	Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations (en) Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations (nl)
author	wds:Q60495080-31785738-B800-4F99-9C35-FCA25D5F244D wds:Q60495080-63FB8870-9086-4DBB-8611-041CEFE6A2ED wds:Q60495080-9716ACB2-487E-46CF-93B6-AD1B9883A756
author	Poul Jørgensen Trygve Ulf Helgaker Wim Klopper
title	wds:Q60495080-4960149E-118E-4E02-8B68-6C7D6BB34ED6
title	Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations (en)
page(s)	wds:Q60495080-F052C04E-6BFF-413F-9FED-7FBEDA3E2C8C
page(s)	9229-9242
instance of	wds:Q60495080-0FC9439D-A25A-48C7-ADD7-4C2A6EED3911
instance of	scholarly article
published in	wds:Q60495080-A2538168-F493-4787-A13F-3CC8A6EAF1DE
published in	Journal of Chemical Physics
issue	wds:Q60495080-A21DD9C7-3CC9-4142-A6F0-48BDA66BD02B
volume	wds:Q60495080-A062D397-C9F1-4EF1-BC35-E200F3DECA37
issue	21
volume	112
DOI	wds:Q60495080-0AEC369D-7081-46ED-B418-72C6A49EDA98
DOI	http://dx.doi.org/10.1063/1.481544
DOI	10.1063/1.481544
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q60495080
is cites work of	Relativistic and Non-Relativistic Electronic Molecular-Structure Calculations for Dimers of 4p-, 5p-, and 6p-Block Elements Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: applications to diatomic and triatomic hydrides. Correlation energy extrapolation by intrinsic scaling. V. Electronic energy, atomization energy, and enthalpy of formation of water Hartree-Fock and density functional complete basis-set (CBS) predicted nuclear shielding anisotropy and shielding tensor components. Trifluoromethyl: An Amphiphilic Noncovalent Bonding Partner. Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations On the Stability of Cyclophane Derivates Using a Molecular Fragmentation Method. Orbital nonrelaxed coupled cluster singles and doubles with perturbative triples corrections calculations of first-order one-electron properties Coupled-cluster connected-quadruples corrections to atomization energies Accurate quantum-chemical prediction of enthalpies of formation of small molecules in the gas phase
is cites work of	wds:Q83321040-B4DF8B27-56A9-46D9-93DA-C484A009D659 wds:Q47892542-DD26FD97-7967-4BF1-A7E0-334D121D4591 wds:Q60495074-E1B13873-9480-4ADD-B1D0-2EBEBD1A33C4 wds:Q48313336-C04E4EB6-D0BC-4879-8B71-CBE6B4BC8EE1 wds:Q60648419-D68B34CE-2946-4370-A3A0-68EB880E56CA wds:Q36139558-AA5C6C5C-5FD0-49A4-9F42-B5C1DB46AFDB

Faceted Search & Find service v1.16.117 as of May 05 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3239 as of May 5 2024, on Linux (x86_64-centos_6-linux-gnu), Single-Server Edition (378 GB total memory, 188 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software