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Gaussian 16 (C01) calculation
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创建时间：
2023-08-12
相关数据集
PE - S/E - Sc-Endo - C2-Endo - SePh-Endo - MeCN
Calculated as part of PhD thesis titled 'Mechanistic Insights into Organocatalysis', Imperial College London, 2013.
NIAID Data Ecosystem90
Trimerization Products of Trifluoroacetone: Critical Solvent Effect on Position and Kinetics of Anomeric Equilibria
In the presence of bases, trifluoroacetone is known to trimerize leading to configurationally labile 6-methyl-2,4,6-tris(trifluoromethyl)tetrahydro-2H-pyran-2,4-diols 1a,b and 2a,b, structurally close
NIAID Data Ecosystem40
Replication Data for Calculating Absorption and Fluorescence Spectra for Chromophores in Solution with Ensemble Franck-Condon Methods
The following datasets were used to support the findings of the article titled "Calculating Absorption and Fluorescence Spectra for Chromophores in Solution with Ensemble Franck-Condon Methods". This
NIAID Data Ecosystem20
Raw data supporting: Augmenting the Performance of Hydrogenase for Aerobic Photocatalytic Hydrogen Evolution via Solvent Tuning
Raw experimental data supporting the article "Augmenting the Performance of Hydrogenase for Aerobic Photocatalytic Hydrogen Evolution via Solvent Tuning"
NIAID Data Ecosystem50
Kinetic data for manuscript describing the AutoTST algorithm for automated Transition State Theory calculations of chemical reaction rates.
isoButanolModel.tgz contains the kinetic model for isobutanol from http://dx.doi.org/10.1016/j.combustflame.2011.12.017 with the chemical structures of the species identified, and a script used to par
Figshare2016-12-03 更新20
