Browsing JLUdata by Author "Gerbig, Dennis"

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Data and Code for "A Machine Learning Approach for Bridging the Gap between Density Functional Theory and Coupled Cluster Energies"

Ruth, Marcel (2023-02-02)

The datasets, models, and scripts were created to achieve an accurate prediction of the increment of single-point energies between density functional theory (DFT) and wavefunction-based methods, which led to our submitted ...
Preparation and spectroscopic identification of the cyclic carbon dioxide dimer 1,2-dioxetanedione

Gerbig, Dennis (2023-06-19)

Matrix isolation spectra as ASCII data point files in simple xy-format. Files can be opened and plotted by any combination of text editor and plotting program, respectively. Spectra were recorded on a Bruker Invenio R ...
X-ray diffraction data for "Breaking the Symmetry of a Meso Compound by Isotopic Substitution: Synthesis and Stereochemical Assignment of Monodeuterated cis-Perhydroazulene"

Saito, Fumito; Becker, Jonathan; Schreiner, Peter R. (2020-12-11)

Raw X-ray diffraction images for the publication F. Saito, D. Gerbig, J. Becker, P. R. Schreiner, Org. Lett. 2021, 23, 1, 113–117 ( https://pubs.acs.org/doi/full/10.1021/acs.orglett.0c03795 ) File format is the Bruker sfrm ...