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|Title:||Thermochemistry of reactive nitrogen oxide species and reaction enthalpies for decomposition of ONOO- and ONOOH|
|Source:||Mak, A.M., Wong, M.W. (2005-02-14). Thermochemistry of reactive nitrogen oxide species and reaction enthalpies for decomposition of ONOO- and ONOOH. Chemical Physics Letters 403 (1-3) : 192-197. ScholarBank@NUS Repository. https://doi.org/10.1016/j.cplett.2005.01.010|
|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. © 2005 Elsevier B.V. All rights reserved.|
|Source Title:||Chemical Physics Letters|
|Appears in Collections:||Staff Publications|
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