Generalized Prediction of Enthalpies of Formation Using DLPNO-CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br

被引:16
作者
Mielczarek, Detlev Conrad [1 ]
Saidi, Chourouk Nait [1 ]
Paricaud, Patrice [1 ]
Catoire, Laurent [1 ]
机构
[1] ENSTA ParisTech, UCP, 828 Blvd Marechaux, F-92120 Palaiseau, France
关键词
enthalpy of formation; atomic coefficients; DFT; DLPNO-CCSD(T); DENSITY-FUNCTIONAL THEORY; CHEMICAL THERMODYNAMIC PROPERTIES; BOND-DISSOCIATION ENERGIES; MAIN-GROUP THERMOCHEMISTRY; ORGANIC OXYGEN COMPOUNDS; ACOUSTIC VIRIAL-COEFFICIENTS; LITHIUM ALUMINUM-HYDRIDE; VAPOR HEAT-CAPACITIES; ZETA-VALENCE QUALITY; IDEAL-GAS ENTHALPIES;
D O I
10.1002/jcc.25763
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The prediction of thermochemical properties such as enthalpies of formation is of crucial importance, both in research and industrial applications, especially for systems involving not well-characterized molecules, such as biomass systems (bio-oils), or systems involving new compounds (new-generation refrigerants). It is highly desirable to obtain an efficient method by which these values can be predicted. Ab initio-based calculations can be very accurate for predicting gas phase thermochemical properties and are usually more versatile than group contribution methods. In this work, we propose a general extension of the work of Paulechka and Kazakov, using very accurate and efficient domain-based local pair natural orbital-coupled cluster theory ab initio calculations, to determine the enthalpies of formation of a broad variety of molecules. New sets of regressed atomic contributions are proposed for a larger group of elements: H, C, N, O, F, S, Cl, and Br. Excellent predictions are obtained for the most studied compounds (bio-oil compounds and refrigerants). (c) 2019 Wiley Periodicals, Inc.
引用
收藏
页码:768 / 793
页数:26
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