{"dcterms:modified":"2024-03-19","dcterms:creator":"DataverseNO","@type":"ore:ResourceMap","@id":"https://dataverse.no/api/datasets/export?exporter=OAI_ORE&persistentId=https://doi.org/10.18710/WA5YCF","ore:describes":{"author":[{"citation:authorName":"Brakestad, Anders","citation:authorAffiliation":"UiT The Arctic University of Norway","authorIdentifierScheme":"ORCID","authorIdentifier":"0000-0001-9361-2759"},{"citation:authorName":"Wind, Peter","citation:authorAffiliation":"UiT The Arctic University of Norway","authorIdentifierScheme":"ORCID","authorIdentifier":"0000-0003-1611-3395"},{"citation:authorName":"Jensen, Stig Rune","citation:authorAffiliation":"UiT The Arctic University of Norway","authorIdentifierScheme":"ORCID","authorIdentifier":"0000-0002-2175-5723"},{"citation:authorName":"Frediani, Luca","citation:authorAffiliation":"UiT The Arctic University of Norway","authorIdentifierScheme":"ORCID","authorIdentifier":"0000-0003-0807-682X"},{"citation:authorName":"Hopmann, Kathrin Helen","citation:authorAffiliation":"UiT The Arctic University of Norway","authorIdentifierScheme":"ORCID","authorIdentifier":"0000-0003-2798-716X"}],"citation:producer":{"citation:producerName":"UiT The Arctic University of Norway","citation:producerAbbreviation":"UiT","citation:producerURL":"https://en.uit.no/"},"grantNumber":[{"citation:grantNumberAgency":"Tromsø Research Foundation","citation:grantNumberValue":"TFS2016KHH"},{"citation:grantNumberAgency":"The Research Council of Norway","citation:grantNumberValue":"262695"},{"citation:grantNumberAgency":"UNINETT Sigma2","citation:grantNumberValue":"nn4654k"},{"citation:grantNumberAgency":"UNINETT Sigma2","citation:grantNumberValue":"nn9330k"}],"citation:keyword":[{"citation:keywordValue":"chemistry"},{"citation:keywordValue":"physics"},{"citation:keywordValue":"multiwavelets"},{"citation:keywordValue":"basis set limit"},{"citation:keywordValue":"metal-ligand interactions"},{"citation:keywordValue":"benchmark"}],"publication":[{"publicationCitation":"Brakestad, A., Wind, P., Jensen, S. R., Frediani, L., & Hopmann, K. H. (2021). Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors. The Journal of Chemical Physics, 154(21), 214302. https://doi.org/10.1063/5.0046023","publicationIDType":"doi","publicationIDNumber":"10.1063/5.0046023","publicationURL":"https://doi.org/10.1063/5.0046023"},{"publicationCitation":"Brakestad, A., Wind, P., Jensen, S. R., Frediani, L., & Hopmann, K. (2021). Multiwavelets Applied to Metal-Ligand Interactions: Energies Free from Basis Set Errors. ChemRxiv. https://doi.org/10.26434/chemrxiv.13669951.v1","publicationIDType":"doi","publicationIDNumber":"10.26434/chemrxiv.13669951.v1","publicationURL":"https://doi.org/10.26434/chemrxiv.13669951.v1"}],"citation:dateOfCollection":{"citation:dateOfCollectionStart":"2020-01-31","citation:dateOfCollectionEnd":"2021-01-31"},"citation:dsDescription":{"citation:dsDescriptionValue":"
\n\t\n\t\timport pandas as pd\n\t\tdata = pd.read_csv('Raw_Data.csv')\n\t
\n
\n\nYou can prepare a list of all geometries in the following way:\n\n\n\t\n with open('ALL_GEOMETRIES.txt') as f:\n raw_string = f.read()\n \n molecules = [mol.split('\\n') for mol in raw_string.split('\\n\\n')]\n\t
\n
\n\nThe ReadMe file contains descriptions of all data fields found in Raw_Data.csv. All energies are given in Hartrees, and all geometries are given in Angströms.\n\n