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• Organization: National Institute of Standards and Technology
• Updated: 2016-10-01 00:00:00 | Harvested: July 14, 2025 at 02:43 PM

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: Department of Agriculture
• Updated: 2024-02-09 | Harvested: June 24, 2025 at 07:12 PM

<p>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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• Organization: National Institute of Standards and Technology
• Updated: 2022-02-25 00:00:00 | Harvested: June 27, 2025 at 07:41 PM

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: U.S. Department of Health & Human Services
• Updated: 2025-09-06 | Harvested: September 06, 2025 at 09:41 AM

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: U.S. Department of Health & Human Services
• Updated: 2025-09-06 | Harvested: September 06, 2025 at 10:29 AM

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 | Harvested: June 27, 2025 at 08:20 PM

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...

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• Organization: National Institute of Standards and Technology
• Updated: 2022-07-25 00:00:00 | Harvested: July 14, 2025 at 02:45 PM

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: U.S. Environmental Protection Agency
• Updated: 2016-08-09 | Harvested: June 27, 2025 at 08:35 PM

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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• Organization: National Institute of Standards and Technology
• Updated: 2024-09-16 00:00:00 | Harvested: June 27, 2025 at 08:07 PM

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: National Institute of Standards and Technology
• Updated: 2016-03-11 00:00:00 | Harvested: June 27, 2025 at 06:57 PM

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: 2010-08-01 00:00:00 | Harvested: June 27, 2025 at 06:53 PM

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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