Supporting information for: OntoPESScan: An Ontology for the Exploration of Potential Energy Surfaces
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Repository DOI
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Authors
Pascazio, Laura
Nurkowski, Daniel
Farazi, Mohammad
Description
This dataset contains output files from quantum chemistry calculations performed using the Gaussian 16 software package. The files contain single point energy calculations performed at the M06-2X/cc-PVQZ level of theory using input geometries optimized at the B3LYP/cc-PVQZ level of theory. These output files are in two sets. The first set corresponds to a potential energy surface for carbon-carbon bond scission in ethanol. The second set corresponds to the formation of the 1,2-dihydroacenaphthylen-1-yl dimer.
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Software / Usage instructions
The output files were produced using Gaussian 16 (details at gaussian.com). They can be opened using any standard text editor (Notepad, Vim). The files can be visualized using several molecular editors, with Avogadro (https://avogadro.cc/) being a free option.
Keywords
Density Functional Theory, Gaussian, Potential Energy Surface Scans
Publisher
Sponsorship
EPSRC (via Alan Turing Institute) (T2-16)