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Found 6 dataset(s) matching "ab initio calculations.".
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Background Previous kinetic investigations of fungal-peroxidase catalyzed oxidation of N-aryl hydroxamic acids (AHAs) and N-aryl-N-hydroxy urethanes (AHUs) revealed that the rate of...
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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...
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The data involves a prediction of phototoxicities of nano-materials. The prediction is based on the calculated triplet excited states of fullerenols and single-walled carbon nanotubes. The model...
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During work on the new reference equation of state for carbon dioxide [E.W. Lemmon, A.H. Harvey, and R. Hellmann, NIST Internal Report, to be published in 2025], we obtained unpublished data from...
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The data set contains the data for 20 cannabinoids and cannabinoid-related compounds computed with quantum-chemical methods. This includes the optimized geometries for the conformers and the...
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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....