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Accurate estimation of enthalpies of formation for C-, H-, O-, and N-containing compounds using DLPNO-CCSD(T1)/CBS methodстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 30 апреля 2021 г.
- Авторы: Dorofeeva Olga V., Ryzhova Oxana N.
- Журнал: Structural Chemistry
- Том: 32
- Год издания: 2021
- Издательство: Springer-Verlag
- Местоположение издательства: Heidelberg, Germany
- Первая страница: 553
- Последняя страница: 563
- DOI: 10.1007/s11224-020-01681-y
- Аннотация: The DLPNO-CCSD(T1)/CBS and G4 methods combined with isogyric, isodesmic, and homodesmotic working reactions were applied to calculate gas-phase enthalpies of formation for thirty-three C–H–N–O compounds with well-established experimental values. Unlike the G4 method, the DLPNO calculations, even together with isogyric reactions with small reference species, reproduce the experimental enthalpies of formation within chemical accuracy (≈ 4 kJ/mol). For more than half of the compounds, a better accuracy, within 2 kJ/mol, was achieved. These results make the DLPNO-CCSD(T1)/CBS method a promising tool for accurate prediction of enthalpy of formation of medium-sized organic compounds. Being convinced of its reliability, the DLPNO-CCSD(T1)/CBS method was also used to estimate the enthalpies of formation for some challenging compounds with conflicting values reported in the literature (glycerol, nitromethane, nitrobenzene, 1-aminoadamantane, piperazine, and others).
- Добавил в систему: Дорофеева Ольга Витальевна