Supporting information for: OntoPESScan: An Ontology for the Exploration of Potential Energy Surfaces
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https://www.repository.cam.ac.uk/handle/1810/344683
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资源简介：
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.
提供机构：
Apollo - University of Cambridge Repository
创建时间：
2022-03-16
