Abstract
The ideal gas thermochemistry of 20 carbon oxonium cations were calculated for the first time using the DFT G3B3 method. The cations are CH–OH2+, CH2–OH2+, CH3–OH2+, CH3O═CH2+, [CH2–CH2]OH+, CH3OH–CH2+, (CH3)2OH+, (CH3)3O+, n-C3H7OH2+, (CH3)2CHOH2+, (CH3)2OCH2+, CH3[CH–CH2]OH+, [CH2–CH2–CH2]OH+, (CH3)2OC2H5+, [CH2–CH2–CH2–CH2]OH+, C2H5OH2+, (C2H5)2OH+, (C2H5)2OCH3+, [CH2–CH2–CH2–CH2–CH2]OH+, and (C2H5)3O+. The data are presented (in the Supporting Information) as seven-term NASA polynomials, to be used by chemical kineticists. Wherever available, estimates of the enthalpies of formation are compared to the literature.
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