Efficient DLPNO-CCSD(T)-Based Estimation of Formation Enthalpies for C-, H-, O-, and N-Containing Closed-Shell Compounds Validated Against Critically Evaluated Experimental Data

The Journal of Physical Chemistry. a
Eugene Paulechka, Andrei Kazakov

Abstract

An accurate and cost-efficient methodology for the estimation of the enthalpies of formation for closed-shell compounds composed of C, H, O, and N atoms is presented and validated against critically evaluated experimental data. The computational efficiency is achieved through the use of the resolution-of-identity (RI) and domain-based local pair-natural orbital coupled cluster (DLPNO-CCSD(T)) approximations, which results in a drastic reduction in both the computational cost and the number of necessary steps for a composite quantum chemical method. The expanded uncertainty for the proposed methodology evaluated using a data set of 45 thoroughly vetted experimental values for molecules containing up to 12 heavy atoms is about 3 kJ·mol-1, competitive with those of typical calorimetric measurements. For the compounds within the stated scope, the methodology is shown to be superior to a representative, more general, and widely used composite quantum chemical method, G4.

References

Jun 16, 2000·Applied Radiation and Isotopes : Including Data, Instrumentation and Methods for Use in Agriculture, Industry and Medicine·J R MercerS A McQuarrie
Jul 23, 2004·The Journal of Chemical Physics·A Daniel BoeseJurgen Gauss
Jan 7, 2005·The Journal of Chemical Physics·Attila TajtiJohn F Stanton
Oct 18, 2006·The Journal of Chemical Physics·Amir KartonBranko Ruscic
Mar 9, 2007·The Journal of Chemical Physics·Larry A CurtissKrishnan Raghavachari
Oct 24, 2007·The Journal of Physical Chemistry. a·Jeffrey P MerrickLeo Radom
Dec 29, 2009·Journal of Chemical Information and Modeling·Vladimir DikyMichael Frenkel
Mar 4, 2011·Journal of Computational Chemistry·Stefan GrimmeLars Goerigk
Jan 25, 2013·The Journal of Chemical Physics·Christoph Riplinger, Frank Neese
Oct 15, 2013·The Journal of Chemical Physics·Christoph RiplingerFrank Neese
Aug 27, 2014·Physical Chemistry Chemical Physics : PCCP·Cong LiuLarry A Curtiss
Sep 6, 2014·Physical Chemistry Chemical Physics : PCCP·Idir YahiatèneJohn C Rutledge
Oct 24, 2014·The Journal of Physical Chemistry. a·Ricardo G SimõesManuel E Minas da Piedade
Jan 7, 2015·Physical Chemistry Chemical Physics : PCCP·Joshua D WillottErica J Wanless
Feb 1, 2008·Journal of Chemical Theory and Computation·Julian Tirado-Rives, William L Jorgensen
Feb 19, 2016·Journal of Chemical Theory and Computation·Dimitrios G LiakosFrank Neese
Apr 5, 2016·The Journal of Physical Chemistry. a·Olga V Dorofeeva, Oxana N Ryzhova
Jun 3, 2016·The Journal of Physical Chemistry Letters·Gregory D Scholes
May 1, 1975·Journal of Research of the National Bureau of Standards. Section A, Physics and Chemistry·Walter H Johnson

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Citations

Nov 21, 2018·Organic & Biomolecular Chemistry·Wes LeeOsvaldo Gutierrez
Jan 19, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Heli LaasonenRisto S Laitinen
Feb 15, 2019·Physical Chemistry Chemical Physics : PCCP·Nery Villegas-EscobarAlejandro Toro-Labbé
Feb 14, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Isaac M Turan, David W Ball
Jun 21, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Shirin KahremanyKrzysztof Palczewski
Aug 20, 2020·Journal of Computational Chemistry·Aleksandr A Chamkin, Elena S Serkova
Sep 11, 2019·Physical Chemistry Chemical Physics : PCCP·Yann Cornaton, Jean-Pierre Djukic
Jun 15, 2020·The Journal of Chemical Physics·Frank NeeseChristoph Riplinger
Dec 15, 2017·Angewandte Chemie·Rezisha MaskeyLutz Greb
Aug 17, 2020·Journal of Computational Chemistry·Olga V Dorofeeva
Feb 17, 2018·The Journal of Chemical Physics·Jan Gerit BrandenburgStefan Grimme
Jul 6, 2019·The Journal of Chemical Physics·Bholanath MaityLuigi Cavallo
Sep 1, 2020·Angewandte Chemie·Valerio FasanoVarinder K Aggarwal
Dec 23, 2020·Physical Chemistry Chemical Physics : PCCP·Jean Nunes LanerEduardo Ceretta Moreira
Jan 23, 2021·Physical Chemistry Chemical Physics : PCCP·Luke WylieEkaterina I Izgorodina
Jun 20, 2018·Journal of the American Chemical Society·James P PhelanGary A Molander
Jan 30, 2019·Journal of the American Chemical Society·Robert Pollice, Peter Chen
Oct 24, 2020·Journal of Chemical Information and Modeling·Malte DöntgenK Alexander Heufer
Aug 27, 2019·The Journal of Physical Chemistry. a·Malte DöntgenArkke J Eskola
Dec 5, 2019·The Journal of Physical Chemistry. a·Yage Gao, Xiaoqing You
Jun 27, 2020·Journal of Chemical Theory and Computation·Hong-Zhou YeTroy Van Voorhis
Sep 9, 2020·Journal of Chemical Theory and Computation·Ahmet AltunGiovanni Bistoni
Mar 21, 2020·Journal of Chemical Theory and Computation·Benedikt M FlöserFrank Neese
Jun 13, 2019·Inorganic Chemistry·Irina MinenkovaYury Minenkov
Sep 4, 2020·The Journal of Physical Chemistry. a·Karl K Irikura
Oct 22, 2019·The Journal of Physical Chemistry. a·Vitaly G Kiselev, C Franklin Goldsmith
Aug 8, 2019·Journal of the American Chemical Society·Gantulga NorjmaaGregori Ujaque
Dec 23, 2017·Journal of Chemical Information and Modeling·Didier Mathieu
Nov 4, 2021·The Journal of Physical Chemistry. a·Ahmet AltunGiovanni Bistoni

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