Found 6 datasets matching filters.
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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: 7 | Published on: 2025-08-02 -
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...
Search relevance: 1.00 | Views last month: 4 | Published on: 2025-08-02 -
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: 1 | Published on: 2025-08-02 -
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: 0 | Published on: 2025-08-02 -
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: 0 | Published on: 2025-08-02 -
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: 0 | Published on: 2025-08-02
