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Branko Ruscic Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables International Journal of Quantum Chemistry 114

Version of Record online: 11 JAN 2014 | DOI: 10.1002/qua.24605

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Mean absolute deviation, frequently used to assess the accuracy of theoretical methods, significantly underestimates the conventional thermochemical uncertainty, and thus produces a number of unintended consequences. Two groups of procedures for determining the accuracy of computed thermochemical quantities are outlined: one relying on estimates that are based on experience, the other on benchmarking. Benchmarking state-of-the-art theory requires a source of highly accurate thermochemical data, such as Active Thermochemical Tables.

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