Documented dataset for https://doi.org/10.1021/acs.iecr.5c02744

This dataset contains three files: alcopop.zip: This is a zip archive containing the actual calculations represented in the article "CO2 Utilization through Reaction with Alcohols: A Quantum Chemical Study". alcopop-onto.ttl: This is a rdf-representation of the alcopop application ontology serialized in turtle. alcopop-kb.ttl: This is an rdf-representation of the knowledgebase witht the documented data serialized in turtle. The knowledgebase can be loaded into a triplestore and investigated, i.e. with tripper.