• Organization: National Institute of Standards and Technology
• Updated: 2016-10-01 00:00:00

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...

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• Organization: National Institute of Standards and Technology
• Updated: 2022-02-25 00:00:00

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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• Organization: National Institute of Standards and Technology
• Updated: 2024-09-16 00:00:00

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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• Organization: U.S. Environmental Protection Agency
• Updated: 2016-08-09

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...

• pdf

• Organization: U.S. Department of Health & Human Services
• Updated: 2025-09-06

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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• Organization: National Institute of Standards and Technology
• Updated: 2010-08-01 00:00:00

This database provides critical atomic and molecular data needed in order to evaluate the feasibility of using laser cooled and trapped Group II atomic species (Mg, Ca, Sr, and Ba) for...

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• Organization: U.S. Department of Health & Human Services
• Updated: 2025-09-06

Background We thoroughly analyse the results of 40 blind predictions for which an experimental answer was made available at the fourth meeting on the critical assessment of protein...

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• Organization: U.S. Environmental Protection Agency
• Updated: 2015-09-01

This data set encompasses a complete analysis of synchrotron speciation data for 5 iron nanoparticle samples (P1, P2, P3, S1, S2, and metallic iron) to include linear combination fitting results...

• zip

• Organization: National Institute of Standards and Technology
• Updated: 2016-03-11 00:00:00

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....

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• Organization: National Institute of Standards and Technology
• Updated: 2022-07-25 00:00:00

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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• Organization: Department of Agriculture
• Updated: 2024-02-09

Boxwood plants are affected by many different diseases caused by fungi. Some boxwood diseases are deadly and quickly kill the infected plants, but with others, the plant can survive and even...

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