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- W2010004743 abstract "The standard enthalpies of formation (ΔHf298∘) of a set of 16 biologically relevant reactive nitrogen oxide species were calculated using CBS-Q, CBS-QB3, CBS-APNO, G3 and G3X levels of theory. The G3 method gives the smallest mean absolute deviation of 5.1 kJ mol−1, compared with available experimental (ΔHf298∘) values. Enthalpies of three reactions related to decomposition of ONOO− and ONOOH were also examined with various levels of theory. Large discrepancies are found for thermochemical results involving ONOO− using the CBS-APNO and CBS-RAD methods. This is due to the use of inadequate geometry predicted by the QCISD theory." @default.
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- W2010004743 date "2005-02-01" @default.
- W2010004743 modified "2023-09-29" @default.
- W2010004743 title "Thermochemistry of reactive nitrogen oxide species and reaction enthalpies for decomposition of ONOO− and ONOOH" @default.
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- W2010004743 doi "https://doi.org/10.1016/j.cplett.2005.01.010" @default.
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