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Found 521 dataset(s) matching "computational chemistry".
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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...
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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...
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The US Environmental Protection Agency’s (EPA) Distributed Structure-Searchable Toxicity (DSSTox) database, launched publicly in 2004, currently exceeds 875 K substances spanning hundreds of lists...
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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...
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The attached extensive computational chemistry dataset involves detailed electronic structure (density functional theory - DFT) and kinetic calculation (master equation formalism) outputs for the...
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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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OSTI has established an OAI (Open Archives Initiative) server to allow harvesting of metadata for full-text DOE research and development reports contained in OSTI.GOV. Included are reports in...
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Climatological mean monthly distributions of pH in the total H+ scale, total CO2 concentration (TCO2), and the degree of CaCO3 saturation for the global surface ocean waters (excluding coastal...
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NeXLUncertainties.jl is a Julia package implementing algorithms for the propagation of uncertainties in multi-variate measurement models.
