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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: 1.00 | Views last month: 23 | Catalog Last Checked: August 03, 2026 at 03:49 AM -
The attached extensive computational chemistry dataset involves detailed electronic structure (density functional theory - DFT) and kinetic calculation (master equation formalism) outputs for the...
Search relevance: 1.00 | Views last month: 6 | Catalog Last Checked: August 03, 2026 at 12:43 AM -
The data describe the energetics and kinetics of first and second generation OH initiated autoxidation reactions (H shifts and endo cyclizations) for limonene, alpha-pinene and beta-pinene. Ring...
Search relevance: 1.00 | Views last month: 3 | Catalog Last Checked: August 03, 2026 at 12:47 AM -
The attached extensive computational chemistry dataset was succinctly presented by Piletic et al. (Journal of Physical Chemistry A, 2017, DOI: 10.1021/acs.jpca.7b08229) and involves detailed...
Search relevance: 1.00 | Views last month: 2 | Catalog Last Checked: August 03, 2026 at 12:42 AM -
The set of commercially available chemical substances in commerce that may have significant global warming potential (GWP) is not well defined. Although there are currently over 200 chemicals with...
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The data describe density functional theory (DFT) calculations of the pH dependent reaction barriers for the hydrolysis of four different monoterpene nitrates. These data are used to predict...
Search relevance: 1.00 | Views last month: 2 | Catalog Last Checked: August 03, 2026 at 12:47 AM
