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Direct linkMazzuca, James W.; Downing, Alexis R.; Potter, Christopher – Journal of Chemical Education, 2019
A method for using electronic structure calculations to predict the standard molar enthalpy of combustion for hydrocarbons is presented. In this approach, simple geometry optimizations can be used to accurately compute the enthalpy of combustion within 3% of the experimental value using Hartree-Fock, MP2, or virtually any functional in density…
Descriptors: Chemistry, Laboratory Experiments, Computation, Predictor Variables
