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• W2168308701 abstract "The heats of formation at 0 K (ΔfH0) of 29 small (containing up to 3 heavy atoms) open-shell molecules, with accurately known experimental values, have been calculated using a number of high-level theoretical procedures. The theoretical methods examined include variants of Gaussian-n (G2, G2-RAD(RMP2), G2-RAD(B3-LYP), G2-RAD(QCISD), G3, G3-RAD, G3X, G3X-RAD, G3(MP2), G3(MP2)-RAD, G3X(MP2) and G3X(MP2)-RAD), CBS (CBS-APNO, CBS-Q, CBS-RAD and CBS-QB3), and Martin extrapolation (Martin-2, Martin-3, W1, W1‘, W1h, W2h and W2) procedures. The open-shell systems include doublet radicals (•BeH, •CH, •CH3, •NH2, •OH, •SiH3, •PH2, •SH, •N2+, •NO, •ONO, •O2-, •CN, •CO+, •CS+, •CCH, •CHO, •OOH, •CHCH2, •CH2CH3, •CH2OH, •OCH3, •SCH3 and •COCH3) and triplet biradicals (:CH2, :NH, :SiH2, :O2, and :S2). The results for these systems are used to assess the performance of the various theoretical methods. The smallest mean absolute deviations (MADs) from experiment are found with the G3-RAD, G3X-RAD, G3X, W1h, W2, W1, and W2h procedures with MADs lying in the range 2.0−2.5 kJ mol-1. The smallest values for the largest deviation (LD) from experiment are found with the G3X, G3X-RAD, W2, and W2h procedures and are ±6.4 kJ mol-1. A selection of the most accurate theoretical procedures (G3-RAD, G3X-RAD, G3X, W1h, W2, W1, and W2h) is used to predict the heats of formation for several radicals (•OF, •CH2CHCH2, •CH2CN, •CH2COOH, and •CH2C6H5) for which there are greater uncertainties associated with the experimental values." @default.
• W2168308701 created "2016-06-24" @default.
• W2168308701 creator A5009102886 @default.
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• W2168308701 date "2002-07-26" @default.
• W2168308701 modified "2023-10-16" @default.
• W2168308701 title "An Assessment of the Performance of High-Level Theoretical Procedures in the Computation of the Heats of Formation of Small Open-Shell Molecules" @default.
• W2168308701 cites W1532301587 @default.
• W2168308701 cites W1537875965 @default.
• W2168308701 cites W1965358511 @default.
• W2168308701 cites W1965725481 @default.
• W2168308701 cites W1968420883 @default.
• W2168308701 cites W1970637868 @default.
• W2168308701 cites W1971122264 @default.
• W2168308701 cites W1973008245 @default.
• W2168308701 cites W1973934867 @default.
• W2168308701 cites W1975903000 @default.
• W2168308701 cites W1977012521 @default.
• W2168308701 cites W1977388832 @default.
• W2168308701 cites W1979532052 @default.
• W2168308701 cites W1980151421 @default.
• W2168308701 cites W1982223696 @default.
• W2168308701 cites W1984273383 @default.
• W2168308701 cites W1985580316 @default.
• W2168308701 cites W1985847796 @default.
• W2168308701 cites W1986534513 @default.
• W2168308701 cites W1988752355 @default.
• W2168308701 cites W1989761868 @default.
• W2168308701 cites W1990832500 @default.
• W2168308701 cites W1992684098 @default.
• W2168308701 cites W1993021334 @default.
• W2168308701 cites W1994372519 @default.
• W2168308701 cites W1998725642 @default.
• W2168308701 cites W2000411231 @default.
• W2168308701 cites W2004072280 @default.
• W2168308701 cites W2004328115 @default.
• W2168308701 cites W2008851567 @default.
• W2168308701 cites W2010157405 @default.
• W2168308701 cites W2011345888 @default.
• W2168308701 cites W2012982996 @default.
• W2168308701 cites W2019362762 @default.
• W2168308701 cites W2021284682 @default.
• W2168308701 cites W2021309177 @default.
• W2168308701 cites W2024036107 @default.
• W2168308701 cites W2026208229 @default.
• W2168308701 cites W2026536680 @default.
• W2168308701 cites W2027712654 @default.
• W2168308701 cites W2030966569 @default.
• W2168308701 cites W2031123341 @default.
• W2168308701 cites W2033612513 @default.
• W2168308701 cites W2036324186 @default.
• W2168308701 cites W2036469955 @default.
• W2168308701 cites W2040195084 @default.
• W2168308701 cites W2041893866 @default.
• W2168308701 cites W2043394857 @default.
• W2168308701 cites W2044053567 @default.
• W2168308701 cites W2044415114 @default.
• W2168308701 cites W2044507210 @default.
• W2168308701 cites W2045616965 @default.
• W2168308701 cites W2046002177 @default.
• W2168308701 cites W2049704162 @default.
• W2168308701 cites W2055251476 @default.
• W2168308701 cites W2056144050 @default.
• W2168308701 cites W2058931715 @default.
• W2168308701 cites W2059750413 @default.
• W2168308701 cites W2062130781 @default.
• W2168308701 cites W2066152665 @default.
• W2168308701 cites W2075730114 @default.
• W2168308701 cites W2076765200 @default.
• W2168308701 cites W2077528747 @default.
• W2168308701 cites W2077932196 @default.
• W2168308701 cites W2078086290 @default.
• W2168308701 cites W2086505034 @default.
• W2168308701 cites W2087865210 @default.
• W2168308701 cites W2089894714 @default.
• W2168308701 cites W2092669319 @default.
• W2168308701 cites W2092839942 @default.
• W2168308701 cites W2094903353 @default.
• W2168308701 cites W2095455158 @default.
• W2168308701 cites W2096101993 @default.
• W2168308701 cites W2101629414 @default.
• W2168308701 cites W2109334114 @default.
• W2168308701 cites W2110206962 @default.
• W2168308701 cites W2110623744 @default.
• W2168308701 cites W2129579634 @default.
• W2168308701 cites W2163746642 @default.
• W2168308701 cites W2164977216 @default.
• W2168308701 cites W2312850883 @default.
• W2168308701 cites W3104541550 @default.
• W2168308701 cites W4241144970 @default.
• W2168308701 doi "https://doi.org/10.1021/jp0260752" @default.
• W2168308701 hasPublicationYear "2002" @default.
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