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Reliable Quantum-Chemistry Heats of Formation for an Extensive Set of C-, H-, N-, O-, F-, S-, Cl-, Br-Containing Molecules in the NIST Chemistry Webbook
http://hdl.handle.net/10069/0002002156
http://hdl.handle.net/10069/0002002156ece619c8-40eb-48f3-aa58-3d53f896daa9
| 名前 / ファイル | ライセンス | アクション |
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JPCA129_3578.pdf (668 KB)
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| アイテムタイプ | 学術雑誌論文 / Journal Article(1) | |||||||
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| 公開日 | 2025-05-07 | |||||||
| タイトル | ||||||||
| タイトル | Reliable Quantum-Chemistry Heats of Formation for an Extensive Set of C-, H-, N-, O-, F-, S-, Cl-, Br-Containing Molecules in the NIST Chemistry Webbook | |||||||
| 言語 | en | |||||||
| 言語 | ||||||||
| 言語 | eng | |||||||
| 資源タイプ | ||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||
| 資源タイプ | journal article | |||||||
| 著者 |
Chan, Bun
× Chan, Bun
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| 抄録 | ||||||||
| 内容記述タイプ | Abstract | |||||||
| 内容記述 | In the present study, we have computed the heat of formation(HOF) for over 500 C-, H-, N-, O-, F-, S-, Cl-, Br-containing molecules in theNIST Chemistry Webbook with a previously established methodology [from thehighest- to lowest-level methods, W1X-2, CCSD(T)-F12b, DSD-PBEP86, andωB97M-V, with the lower levels calibrated against higher levels for the atomicenergies, see: J. Phys. Chem. A 2022, 126, 4981−4990]. We find a reasonable levelof agreement between the computed and NIST values for the present set ofspecies. However, the set of F-containing compounds shows considerably largerdiscrepancies, which can in part be attributed to dubious experimental values, aswe have demonstrated in some cases. With our highest-level computed HOFs, wevalidated the lower-level methods used in our protocol. Specifically, CCSD(T)-F12b yields chemically accurate (±4.2 kJ mol−1)values for all types of molecules, while DSD-PBEP86 and ωB97M-V yield similar levels of accuracy for most systems, with keyexceptions being molecules with numerous electron-withdrawing F and NO2 groups. Our results further support the use of theprotocol for the computation of HOFs, particularly for systems with few reliable reference values. | |||||||
| 言語 | en | |||||||
| 書誌情報 |
en : The Journal of Physical Chemistry A 巻 129, 号 15, p. 3578-3586, 発行日 2025-04-07 |
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| 出版者 | American Chemical Society | |||||||
| 言語 | en | |||||||
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| 収録物識別子タイプ | ISSN | |||||||
| 収録物識別子 | 1089-5639 | |||||||
| DOI | ||||||||
| 関連タイプ | isIdenticalTo | |||||||
| 識別子タイプ | DOI | |||||||
| 関連識別子 | 10.1021/acs.jpca.5c00476 | |||||||
| 権利 | ||||||||
| 権利情報 | © 2025 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry, copyright ©2025 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpca.5c00476. | |||||||
| 言語 | en | |||||||
| 著者版フラグ | ||||||||
| 出版タイプ | AM | |||||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||||
| 引用 | ||||||||
| 内容記述タイプ | Other | |||||||
| 内容記述 | Journal of Physical Chemistry A, 129(15), pp.3578-3586; 2025 | |||||||
| 言語 | en | |||||||
