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- W2046228043 abstract "For a set of 32 selected free radicals, energy minimum structures, harmonic vibrational wave numbers ωe, principal moments of inertia IA, IB, and IC, heat capacities C°p(T), entropies S°(T), thermal energy contents H°(T) − H°(0), and standard enthalpies of formation ΔfH°(T) were calculated at the G3MP2B3 level of theory in the temperature range 200–3000 K. In this article, thermodynamic functions at T = 298.15 K are presented and compared with recent experimental values. The mean absolute deviation between calculated and experimental ΔfH°(298.15) values resulted in 3.91 kJ mol−1, which is close to the average experimental uncertainty of ± 3.55 kJ mol−1. The influence of hindered rotation on thermodynamic functions is studied for isopropyl and tert-butyl radicals. © 2002 Wiley Periodicals, Inc. Int J Chem Kinet 34: 550–560, 2002" @default.
- W2046228043 created "2016-06-24" @default.
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- W2046228043 date "2002-01-01" @default.
- W2046228043 modified "2023-09-30" @default.
- W2046228043 title "Thermochemical properties of free radicals from G3MP2B3 calculations" @default.
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- W2046228043 doi "https://doi.org/10.1002/kin.10082" @default.
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