W4-17 A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods

W4-17 : A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods

© 2017 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 38(2017), 24 vom: 15. Sept., Seite 2063-2075
1. Verfasser: Karton, Amir (VerfasserIn)
Weitere Verfasser: Sylvetsky, Nitai, Martin, Jan M L
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2017
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't CCSD(T)-based methods G4 theory Weizmann-4 theory composite ab initio methods coupled cluster theory
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520 |a Atomization reactions are among the most challenging tests for electronic structure methods. We use the first-principles Weizmann-4 (W4) computational thermochemistry protocol to generate the W4-17 dataset of 200 total atomization energies (TAEs) with 3σ confidence intervals of 1 kJ mol-1 . W4-17 is an extension of the earlier W4-11 dataset; it includes first- and second-row molecules and radicals with up to eight non-hydrogen atoms. These cover a broad spectrum of bonding situations and multireference character, and as such are an excellent benchmark for the parameterization and validation of highly accurate ab initio methods (e.g., CCSD(T) composite procedures) and double-hybrid density functional theory (DHDFT) methods. The W4-17 dataset contains two subsets (i) a non-multireference subset of 183 systems characterized by dynamical or moderate nondynamical correlation effects (denoted W4-17-nonMR) and (ii) a highly multireference subset of 17 systems (W4-17-MR). We use these databases to evaluate the performance of a wide range of CCSD(T) composite procedures (e.g., G4, G4(MP2), G4(MP2)-6X, ROG4(MP2)-6X, CBS-QB3, ROCBS-QB3, CBS-APNO, ccCA-PS3, W1, W2, W1-F12, W2-F12, W1X-1, and W2X) and DHDFT methods (e.g., B2-PLYP, B2GP-PLYP, B2K-PLYP, DSD-BLYP, DSD-PBEP86, PWPB95, ωB97X-2(LP), and ωB97X-2(TQZ)). © 2017 Wiley Periodicals, Inc 
650 4 |a Journal Article 
650 4 |a Research Support, Non-U.S. Gov't 
650 4 |a CCSD(T)-based methods 
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700 1 |a Sylvetsky, Nitai  |e verfasserin  |4 aut 
700 1 |a Martin, Jan M L  |e verfasserin  |4 aut 
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