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- W3091632287 endingPage "138018" @default.
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- W3091632287 abstract "Benchmark reaction barrier heights for the degenerate Cope rearrangements in the highly fluxional bullvalene and semibullvalene hydrocarbon cages are obtained at the CCSDT(Q) level close to the one-particle basis set limit and include inner-shell, scalar-relativistic, and Born–Oppenheimer corrections. Our best theoretical CCSDT(Q) Gibbs free reaction barrier height for semibullvalene (ΔG298‡ = 27.9 kJ mol−1) is in good agreement with the most recent experimental value of 25.9 kJ mol−1. However, our CCSDT(Q) reaction barrier height for bullvalene (ΔG298‡ = 62.2 kJ mol−1) indicates that the most recent gas-phase experimental value of 54.8 ± 0.8 should be revised upward." @default.
- W3091632287 created "2020-10-08" @default.
- W3091632287 creator A5062367420 @default.
- W3091632287 date "2020-11-01" @default.
- W3091632287 modified "2023-10-18" @default.
- W3091632287 title "Cope rearrangements in shapeshifting molecules re-examined by means of high-level CCSDT(Q) composite ab initio methods" @default.
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- W3091632287 doi "https://doi.org/10.1016/j.cplett.2020.138018" @default.
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