Found 3 datasets matching "ab initio thermochemistry".
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This data set contains enthalpies of formation, entropies, heat capacities, and thermal enthalpies for about 400 compounds available in the NIST TRC SOURCE database. The enthalpies of formation...
Search relevance: 91.88 | Views last month: 9 -
Datasets in digital electronic formats are provided for data contained in the publication "Recommended Values for the Gas Phase Enthalpies of Formation of Hydrogen-Oxygen Species;" J. Res. Natl....
Search relevance: 76.27 | Views last month: 0 -
The NIST Computational Chemistry Comparison and Benchmark Database is a collection of experimental and ab initio thermochemical properties for a selected set of gas-phase molecules. The goals are...
Search relevance: 57.94 | Views last month: 7