{"dcterms:modified":"2022-03-27","dcterms:creator":"Harvard Dataverse","@type":"ore:ResourceMap","@id":"https://dataverse.harvard.edu/api/datasets/export?exporter=OAI_ORE&persistentId=doi:10.7910/DVN/QEDEQV","ore:describes":{"Author":[{"author:Name":"Morgante, Pierpaolo","author:Affiliation":"The State University of New York at Buffalo","Identifier Scheme":"ORCID","Identifier":"0000-0002-7522-2535"},{"author:Name":"Ludowieg, Herbert D.","author:Affiliation":"The State University of New York at Buffalo","Identifier Scheme":"ORCID","Identifier":"0000-0002-4786-1348"},{"author:Name":"Autschbach, Jochen","author:Affiliation":"The State University of New York at Buffalo","Identifier Scheme":"ORCID","Identifier":"0000-0001-9392-877X"}],"citation:Description":{"dsDescription:Text":"All geometries have been optimized with B3LYP-D3(BJ)/def2-TZVP in the gas phase using the Gaussian 16 program. All files are in .xyz format.\n\nThe structures for d-glucose (molecule 8) and camphor (molecule 17) have been re-optimized with B3LYP-D3(BJ)/def2-TZVP using the C-PCM framework. Water and tetrachloromethane were used as solvents. The file solvent_geometries.txt includes the .xyz coordinates of the reoptimized structures."},"citation:Contact":{"datasetContact:Name":"Morgante, Pierpaolo","datasetContact:Affiliation":"The State University of New York at Buffalo","datasetContact:E-mail":"pierpa@buffalo.edu"},"Title":"Optimized geometries.","Deposit Date":"2022-03-14","citation:Depositor":"Morgante, Pierpaolo","Subject":["Chemistry","Computer and Information Science"],"@id":"doi:10.7910/DVN/QEDEQV","@type":["ore:Aggregation","schema:Dataset"],"schema:version":"1.0","schema:name":"Optimized geometries.","schema:dateModified":"2022-03-27 13:14:38.925","schema:datePublished":"2022-03-27","schema:license":"http://creativecommons.org/publicdomain/zero/1.0","dvcore:fileTermsOfAccess":{"dvcore:fileRequestAccess":false},"schema:includedInDataCatalog":"Harvard Dataverse","ore:aggregates":[{"schema:name":"01_S_methyloxirane.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094472","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094472","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":550,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895f957a-6b96d6e797d7","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"aa6088f706d725fa53dd57a52f48b731"}},{"schema:name":"02_dimethylenespyropentane.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094515","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094515","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":803,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895f962b-dac0370a029e","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"ca6a2507d999961963ff2ab0d1c0bf8c"}},{"schema:name":"03_trispirononane.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094437","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094437","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1121,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895f96e0-5afcbdb21ae4","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"47ac247d01ec644df86d421b18e9e053"}},{"schema:name":"04_BrClFmethane.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094519","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094519","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":281,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895f9782-c6374ddb919d","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"d4908c33b289ea5fb593075603f759fb"}},{"schema:name":"05_alphapinene.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094435","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094435","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1386,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895f9870-cb7bf40481d6","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"2d6f1f7a2aa63cb28a9ab2083490559f"}},{"schema:name":"06_betapinene.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094523","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094523","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1386,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895f991b-a0c4c0731eaa","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"a7bc298424e6b16a46b3603392abbc14"}},{"schema:name":"07_transpinane.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094479","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094479","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1492,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895f99dc-517c9591097b","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"bcfd7b261a942395a2d6c7ce579ec23b"}},{"schema:name":"08_d-glucose_conformer01.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094527","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094527","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1280,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895f9a7f-49ce812509bc","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"a3ada76afb4e85969bcea0bd3f925595"}},{"schema:name":"08_d-glucose_conformer02.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094443","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094443","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1306,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895f9b27-01b23ccb1a35","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"41090bf41d11ee3e8f2ed33a455a6ca6"}},{"schema:name":"08_d-glucose_conformer03.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094489","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094489","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1016,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895f9be3-85c3aa0a131e","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"253205d1c3ec93df86af59ae069c3ad0"}},{"schema:name":"09_L-alanine_conformer01.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094488","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094488","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":712,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895f9ca1-9f3352a500fe","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"91e6adf2b239bcd6e07b501d1ff89e11"}},{"schema:name":"09_L-alanine_conformer02.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094456","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094456","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":712,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895f9d42-b0a817813735","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"33a0595dfc7c7d8a3a73ccc26d2ab5cc"}},{"schema:name":"10_L-serine_conformer01.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094463","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094463","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":766,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895f9de2-8e38a3343890","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"307bb9a911d67c770d087b7943078f55"}},{"schema:name":"10_L-serine_conformer02.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094475","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094475","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":766,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895f9eac-65a3755c83aa","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"708566d831a2404063af60850530988d"}},{"schema:name":"10_L-serine_conformer03.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094483","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094483","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":766,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895f9f8a-a41c9e51aa2e","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"784de11f21f53800673e3df9a146a0a0"}},{"schema:name":"10_L-serine_conformer04.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094520","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094520","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":766,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fa03d-971ebba41b1b","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"39d18d56e720b67b29ac0fd971f1459c"}},{"schema:name":"10_L-serine_conformer05.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094514","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094514","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":766,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fa0db-10e2a0b98b04","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"7647c4301f1f98c192b28ca9d76c1c2f"}},{"schema:name":"10_L-serine_conformer06.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094493","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094493","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":766,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fa1a1-e5148b930af8","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"a9cd6c22057bf1c9e99e177cb9187fff"}},{"schema:name":"11_L-cysteine_conformer01.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094490","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094490","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":766,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fa23e-51030072aa60","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"705810935f300053a34d06bf3650acf2"}},{"schema:name":"11_L-cysteine_conformer02.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094478","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094478","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":766,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fa2e3-f99b2caeb0c2","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"2119d6debf943ea2b19a58af25525614"}},{"schema:name":"11_L-cysteine_conformer03.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094459","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094459","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":766,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fa3a3-192479142c45","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"6f974310ea870e1a995d4f60548f94ee"}},{"schema:name":"11_L-cysteine_conformer04.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094486","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094486","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":766,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fa441-af825cb78b6f","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"d371c65c203eca29afc7c6d33092963c"}},{"schema:name":"11_L-cysteine_conformer05.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094504","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094504","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":766,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fa50c-e3e8120c791e","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"30a57cc19f8b8b92e058aead5a9e6804"}},{"schema:name":"11_L-cysteine_conformer06.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094469","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094469","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":766,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fa5ac-fd18328ad17f","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"f1f15ec9704ac10260dbb7506895bc10"}},{"schema:name":"12_L-valine_conformer01.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094500","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094500","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1036,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fa64d-eb56e87a311b","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"ec13bcea610f3aebcc68226121de1c55"}},{"schema:name":"12_L-valine_conformer02.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094445","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094445","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":807,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fa6fd-fa8a802ca30c","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"a9304fee3845fcda9f3d5074a4746d9a"}},{"schema:name":"12_L-valine_conformer03.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094492","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094492","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1036,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fa7e2-eab8f756eaed","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"6f0fc892795264bc13e8bfb4088a70c8"}},{"schema:name":"12_L-valine_conformer04.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094448","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094448","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":806,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fa88a-45bf48aa21e8","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"87dc71bfdadd5a00a5fa4bae0802aec9"}},{"schema:name":"12_L-valine_conformer05.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094440","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094440","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1036,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fa948-93c532ab580a","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"08fef17da6f3e95ae6bd5f7bce57b885"}},{"schema:name":"12_L-valine_conformer06.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094455","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094455","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1036,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fa9e8-cc04fe3ee616","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"f11212a7d423d0c258b08b26824d06c0"}},{"schema:name":"12_L-valine_conformer07.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094517","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094517","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1036,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895faab6-79668cc95904","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"130aa3f3f92cafefafe04dbc5c583f3e"}},{"schema:name":"12_L-valine_conformer08.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094487","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094487","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1036,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fab6c-3f7cea0f663c","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"cf8e2d92d6db3e48a9ba63d6540b6983"}},{"schema:name":"13_p-fenchone.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094501","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094501","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1468,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fac07-546f4972b6b4","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"7c89e6ae12b6cc1fa7b881b33324f8de"}},{"schema:name":"14_bornylOAc.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094458","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094458","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1846,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895facb3-68d706da6979","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"4f51a355040ce84dbc7a8990a573697e"}},{"schema:name":"15_2carene.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094452","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094452","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1414,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fad74-df01f456561b","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"8bc95e7ce9313c1a31855442137da7ce"}},{"schema:name":"16_3carene.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094473","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094473","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1414,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fae05-ef35f7a95c38","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"7857b6bac1078a9bcf8cd7694d532824"}},{"schema:name":"17_camphor.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094505","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094505","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1468,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895faed5-a54cdbc458cc","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"b76731795e6ab6a680a7c4bc3bd41009"}},{"schema:name":"18_methylcyclopentanone_Boat.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094502","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094502","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":928,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895faf77-8bbe92e33b69","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"987456cc68d4b451aeda6b382dc670c2"}},{"schema:name":"18_methylcyclopentanone_Chair.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094444","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094444","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":928,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fb01c-1e05b2444b4f","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"63303fb75049f010fba9eb02738fa01b"}},{"schema:name":"19_methylcyclohexanone_Boat.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094511","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094511","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1090,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fb0e4-57e745c86994","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"d4923be5509893706cd7ab0e2f5ec8b2"}},{"schema:name":"19_methylcyclohexanone_Chair.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094453","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094453","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1090,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fb1b1-c4aadeb9bd4d","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"6ac0eecb75dec8270c0c3658da4cf5d3"}},{"schema:name":"20_transdimethyltiirane.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094467","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094467","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":712,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fb24e-85fc19ca1053","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"e9d89ed33aaaf58271c327c434210f6b"}},{"schema:name":"21_phenylethanol_conformer01.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094499","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094499","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1036,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fb2ed-d0a5c87cf083","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"ec9dc3de0f74e1deb0e6480c031040be"}},{"schema:name":"21_phenylethanol_conformer02.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094498","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094498","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1036,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fb38e-123e3928c175","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"4864e7367aaab0f37880ec68ac423f78"}},{"schema:name":"21_phenylethanol_conformer03.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094482","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094482","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1036,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fb435-0585b1009335","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"c72d01295db1b63b200d857e5eda6c67"}},{"schema:name":"21_phenylethanol_conformer04.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094522","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094522","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1036,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fb4e6-91c90b0b14bf","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"72373fe349a1d05cbde165084f887480"}},{"schema:name":"21_phenylethanol_conformer05.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094450","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094450","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1036,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fb597-04973d90f54b","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"52587178cf260773c834af556a20ca4e"}},{"schema:name":"22_phenylethanamine_conformer01.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094513","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094513","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1090,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fb6d3-f074444d5a99","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"2238ac7a54f694330ae12f64c106c91e"}},{"schema:name":"22_phenylethanamine_conformer02.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094481","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094481","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1090,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fb78c-765eaad753f5","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"a101899b17ec55f8f983f73c4119cd0d"}},{"schema:name":"22_phenylethanamine_conformer03.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094480","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094480","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1090,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fb82a-532d9c83daa2","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"7965daf7d80d5408b4afd493fb067c36"}},{"schema:name":"22_phenylethanamine_conformer04.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094477","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094477","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1090,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fb8c8-3fb62a8b33e2","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"c7a404d076c4d277d2810372a86c856b"}},{"schema:name":"23_tartaric_acid_conformer01.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094449","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094449","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":874,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fb972-7f87d893f7b5","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"df7d1842165f038eb1597fcc13ed7a2e"}},{"schema:name":"23_tartaric_acid_conformer02.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094497","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094497","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":856,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fba56-de1958e94b0b","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"c847e0a432fcb910293a0634c0ec0cbf"}},{"schema:name":"23_tartaric_acid_conformer03.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094460","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094460","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":874,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fbb2f-31fb0e37c3fa","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"3c0af0d619812a8b70d760883010e36b"}},{"schema:name":"24_bromohexahelicene.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094508","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094508","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":2279,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fbbec-f9c2a6ec17fe","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"343c96327cc4534a192f44ae4dd48f02"}},{"schema:name":"25_methylisochromane_Boat.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094462","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094462","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1252,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fbc9e-7d309b985d72","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"dc1ba9e250d7f8b8f65d77159039f253"}},{"schema:name":"25_methylisochromane_Chair.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094465","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094465","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1252,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fbd3a-5885eaa68cc7","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"aa2f6cf5cf56f1e251e3bf629c4d73af"}},{"schema:name":"26_junionone_conformer01.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094439","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094439","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1468,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fbe3a-2c8eb686feb5","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"fa4a9e1195d0992d2b8fc60bd92273d8"}},{"schema:name":"26_junionone_conformer02.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094512","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094512","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1468,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fbef1-2687492ef0ea","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"c12d059cb7af283bbd44f614d90ea72b"}},{"schema:name":"26_junionone_conformer03.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094506","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094506","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1468,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fbf9b-7724a8cabc4c","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"42094eeea081d02a270cb4a806334ef5"}},{"schema:name":"26_junionone_conformer04.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094474","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094474","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1142,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fc03e-b1a34dfea92f","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"7ea98fccb82e0e1ee4b147d39be2a4f6"}},{"schema:name":"26_junionone_conformer05.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094466","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094466","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1468,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fc0e2-67e3526cab46","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"857606b8b837523e61415e67fe5f7356"}},{"schema:name":"26_junionone_conformer06.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094491","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094491","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1468,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fc186-aa419df1bb3e","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"d32b72722c2914ebfcc9d3f4a553166d"}},{"schema:name":"26_junionone_conformer07.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094495","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094495","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1468,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fc22b-2457cf1692ec","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"0eab7941d2bb8fe808357eb59dd5586a"}},{"schema:name":"27_methylindane_Boat.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094476","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094476","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1198,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fc321-b2df5e256b27","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"0009be85cfe6a8ea5bd547fc521501e6"}},{"schema:name":"27_methylindane_Chair.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094446","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094446","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1198,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fc3f2-54e1387c3430","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"90a55cca188cd9a3cb26f6f210e8dc8a"}},{"schema:name":"28_pantolactone_Boat.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094526","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094526","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1036,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fc492-964882bd6392","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"1c1f847d97e2086c83639832aa52d9dc"}},{"schema:name":"28_pantolactone_Chair.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094524","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094524","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1036,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fc53a-9ff5e7642fc4","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"67cfd44e4bf5aa6fec3780fa91e949a8"}},{"schema:name":"29_neopentane.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094471","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094471","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":722,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fc5e3-f7817e13eb24","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"e05dd98a2fc168fc0b5601aec40138c1"}},{"schema:name":"30_ibuprofen_conformer01.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094518","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094518","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1394,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fc67f-f0858bff7445","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"ddf0ee0a5561e489d3c5f1d95e3da8e1"}},{"schema:name":"30_ibuprofen_conformer02.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094496","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094496","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1394,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fc71e-5876e5131406","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"dfcc089b017f8d3249405b038dd24802"}},{"schema:name":"30_ibuprofen_conformer03.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094457","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094457","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1394,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fc7e8-a2d0505d78bb","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"eb5f4ea8bf6e90aaf1daaee08be4dbae"}},{"schema:name":"30_ibuprofen_conformer04.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094436","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094436","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1394,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fc884-1ae8fdd8e144","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"4faff950c0189acdafffb25d3535410e"}},{"schema:name":"30_ibuprofen_conformer05.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094441","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094441","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1395,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fc929-b69ed40704ed","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"df2701cf79d85812180ea8d77bdc650e"}},{"schema:name":"30_ibuprofen_conformer06.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094484","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094484","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1394,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fc9d2-b5f147e918a3","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"4c2b796c02625e3ccab44bed297896a4"}},{"schema:name":"30_ibuprofen_conformer07.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094521","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094521","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1394,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fca7d-88e44d766fa4","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"17c34204590edf6d68ee4b041875f048"}},{"schema:name":"30_ibuprofen_conformer08.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094468","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094468","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1394,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fcb17-e605782536c5","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"5fcc9e05cace7ab337eb654c72da4530"}},{"schema:name":"31_naproxen_conformer01.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094525","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094525","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1310,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fcbc2-23867c68fa0a","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"07bdfab4a073fce37af93d4eaa742d17"}},{"schema:name":"31_naproxen_conformer02.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094507","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094507","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1651,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fcc64-55d87a57ee6a","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"6e20a5a27d93029cb54ceaff1668cea9"}},{"schema:name":"31_naproxen_conformer03.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094447","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094447","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1651,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fcd0d-fa96a85a02e5","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"4de0ba623873cf64de7acd10cc72514d"}},{"schema:name":"31_naproxen_conformer04.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094438","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094438","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1684,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fcda6-f97197a83356","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"ba0efb56bcf52e50e1892c3e762a8936"}},{"schema:name":"31_naproxen_conformer05.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094485","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094485","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1684,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fce4b-71034b7450fa","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"811a3da8d88f9d74cfd609a51a218968"}},{"schema:name":"31_naproxen_conformer06.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094494","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094494","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1684,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fcf1e-b2c71b926dff","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"006693d269c7cedd946cddbaae0513fc"}},{"schema:name":"31_naproxen_conformer07.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094503","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094503","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1684,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fd00e-a32aecaf0cea","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"b296a5a7991eab4e167b8a000ee9f2fd"}},{"schema:name":"32_FeComplex_conformer01.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094470","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094470","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":5091,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fd0af-c959b4c7646a","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"70b89989b90618be5bee279fdd75c691"}},{"schema:name":"32_FeComplex_conformer02.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094454","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094454","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":5091,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fd147-cc3544eba57c","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"c713fe854b577c4ea1e39d0fb2723ff5"}},{"schema:name":"33_NiComplex.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094464","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094464","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":1646,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fd1e7-d50912edb62b","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"4df0874f3e7825bdebcb22c677caef80"}},{"schema:name":"34_CuComplex.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094510","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094510","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":3412,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fd27c-9352ed0c3faa","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"8bd0b4a83b552197c45daa2fd4ea751b"}},{"schema:name":"35_ZrEnThind2Cl2.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094516","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094516","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":2551,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fd320-b8bd3b71c024","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"f700951921a38ac2a2346e0b678d452f"}},{"schema:name":"36_RhEn3-lel2ob_conformer02.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094461","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094461","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":2009,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fd3dc-6a916c34c4a4","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"ec0c0b52ecf69d09f908fd17da6c5a94"}},{"schema:name":"36_RhEn3-lel3_conformer01.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094509","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094509","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":2009,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fd476-99bb910dc130","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"553eb14d8fa4d38a9912f7c274189d24"}},{"schema:name":"36_RhEn3-lelob2_conformer03.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094442","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094442","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":2009,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fd510-b0aa08a9af0e","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"8ec7362c6f30e502da8db64398aed1a5"}},{"schema:name":"36_RhEn3-ob3_conformer04.xyz","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6094451","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6094451","@type":"ore:AggregatedResource","schema:fileFormat":"chemical/x-xyz","dvcore:filesize":2009,"dvcore:storageIdentifier":"s3://dvn-cloud:17f895fd5ca-77a40d3b4c06","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"f2b63fa774a62d316b553be2a192c82d"}},{"schema:name":"solvent_geometries.txt","dvcore:restricted":false,"schema:version":1,"dvcore:datasetVersionId":319155,"@id":"https://dataverse.harvard.edu/file.xhtml?fileId=6152121","schema:sameAs":"https://dataverse.harvard.edu/api/access/datafile/6152121","@type":"ore:AggregatedResource","schema:fileFormat":"text/plain","dvcore:filesize":5409,"dvcore:storageIdentifier":"s3://dvn-cloud:17fb287c257-f54af526edaa","dvcore:rootDataFileId":-1,"dvcore:checksum":{"@type":"MD5","@value":"e4bb8b4daa2b417d9048c115cc5c9d8e"}}],"schema:hasPart":["https://dataverse.harvard.edu/file.xhtml?fileId=6094472","https://dataverse.harvard.edu/file.xhtml?fileId=6094515","https://dataverse.harvard.edu/file.xhtml?fileId=6094437","https://dataverse.harvard.edu/file.xhtml?fileId=6094519","https://dataverse.harvard.edu/file.xhtml?fileId=6094435","https://dataverse.harvard.edu/file.xhtml?fileId=6094523","https://dataverse.harvard.edu/file.xhtml?fileId=6094479","https://dataverse.harvard.edu/file.xhtml?fileId=6094527","https://dataverse.harvard.edu/file.xhtml?fileId=6094443","https://dataverse.harvard.edu/file.xhtml?fileId=6094489","https://dataverse.harvard.edu/file.xhtml?fileId=6094488","https://dataverse.harvard.edu/file.xhtml?fileId=6094456","https://dataverse.harvard.edu/file.xhtml?fileId=6094463","https://dataverse.harvard.edu/file.xhtml?fileId=6094475","https://dataverse.harvard.edu/file.xhtml?fileId=6094483","https://dataverse.harvard.edu/file.xhtml?fileId=6094520","https://dataverse.harvard.edu/file.xhtml?fileId=6094514","https://dataverse.harvard.edu/file.xhtml?fileId=6094493","https://dataverse.harvard.edu/file.xhtml?fileId=6094490","https://dataverse.harvard.edu/file.xhtml?fileId=6094478","https://dataverse.harvard.edu/file.xhtml?fileId=6094459","https://dataverse.harvard.edu/file.xhtml?fileId=6094486","https://dataverse.harvard.edu/file.xhtml?fileId=6094504","https://dataverse.harvard.edu/file.xhtml?fileId=6094469","https://dataverse.harvard.edu/file.xhtml?fileId=6094500","https://dataverse.harvard.edu/file.xhtml?fileId=6094445","https://dataverse.harvard.edu/file.xhtml?fileId=6094492","https://dataverse.harvard.edu/file.xhtml?fileId=6094448","https://dataverse.harvard.edu/file.xhtml?fileId=6094440","https://dataverse.harvard.edu/file.xhtml?fileId=6094455","https://dataverse.harvard.edu/file.xhtml?fileId=6094517","https://dataverse.harvard.edu/file.xhtml?fileId=6094487","https://dataverse.harvard.edu/file.xhtml?fileId=6094501","https://dataverse.harvard.edu/file.xhtml?fileId=6094458","https://dataverse.harvard.edu/file.xhtml?fileId=6094452","https://dataverse.harvard.edu/file.xhtml?fileId=6094473","https://dataverse.harvard.edu/file.xhtml?fileId=6094505","https://dataverse.harvard.edu/file.xhtml?fileId=6094502","https://dataverse.harvard.edu/file.xhtml?fileId=6094444","https://dataverse.harvard.edu/file.xhtml?fileId=6094511","https://dataverse.harvard.edu/file.xhtml?fileId=6094453","https://dataverse.harvard.edu/file.xhtml?fileId=6094467","https://dataverse.harvard.edu/file.xhtml?fileId=6094499","https://dataverse.harvard.edu/file.xhtml?fileId=6094498","https://dataverse.harvard.edu/file.xhtml?fileId=6094482","https://dataverse.harvard.edu/file.xhtml?fileId=6094522","https://dataverse.harvard.edu/file.xhtml?fileId=6094450","https://dataverse.harvard.edu/file.xhtml?fileId=6094513","https://dataverse.harvard.edu/file.xhtml?fileId=6094481","https://dataverse.harvard.edu/file.xhtml?fileId=6094480","https://dataverse.harvard.edu/file.xhtml?fileId=6094477","https://dataverse.harvard.edu/file.xhtml?fileId=6094449","https://dataverse.harvard.edu/file.xhtml?fileId=6094497","https://dataverse.harvard.edu/file.xhtml?fileId=6094460","https://dataverse.harvard.edu/file.xhtml?fileId=6094508","https://dataverse.harvard.edu/file.xhtml?fileId=6094462","https://dataverse.harvard.edu/file.xhtml?fileId=6094465","https://dataverse.harvard.edu/file.xhtml?fileId=6094439","https://dataverse.harvard.edu/file.xhtml?fileId=6094512","https://dataverse.harvard.edu/file.xhtml?fileId=6094506","https://dataverse.harvard.edu/file.xhtml?fileId=6094474","https://dataverse.harvard.edu/file.xhtml?fileId=6094466","https://dataverse.harvard.edu/file.xhtml?fileId=6094491","https://dataverse.harvard.edu/file.xhtml?fileId=6094495","https://dataverse.harvard.edu/file.xhtml?fileId=6094476","https://dataverse.harvard.edu/file.xhtml?fileId=6094446","https://dataverse.harvard.edu/file.xhtml?fileId=6094526","https://dataverse.harvard.edu/file.xhtml?fileId=6094524","https://dataverse.harvard.edu/file.xhtml?fileId=6094471","https://dataverse.harvard.edu/file.xhtml?fileId=6094518","https://dataverse.harvard.edu/file.xhtml?fileId=6094496","https://dataverse.harvard.edu/file.xhtml?fileId=6094457","https://dataverse.harvard.edu/file.xhtml?fileId=6094436","https://dataverse.harvard.edu/file.xhtml?fileId=6094441","https://dataverse.harvard.edu/file.xhtml?fileId=6094484","https://dataverse.harvard.edu/file.xhtml?fileId=6094521","https://dataverse.harvard.edu/file.xhtml?fileId=6094468","https://dataverse.harvard.edu/file.xhtml?fileId=6094525","https://dataverse.harvard.edu/file.xhtml?fileId=6094507","https://dataverse.harvard.edu/file.xhtml?fileId=6094447","https://dataverse.harvard.edu/file.xhtml?fileId=6094438","https://dataverse.harvard.edu/file.xhtml?fileId=6094485","https://dataverse.harvard.edu/file.xhtml?fileId=6094494","https://dataverse.harvard.edu/file.xhtml?fileId=6094503","https://dataverse.harvard.edu/file.xhtml?fileId=6094470","https://dataverse.harvard.edu/file.xhtml?fileId=6094454","https://dataverse.harvard.edu/file.xhtml?fileId=6094464","https://dataverse.harvard.edu/file.xhtml?fileId=6094510","https://dataverse.harvard.edu/file.xhtml?fileId=6094516","https://dataverse.harvard.edu/file.xhtml?fileId=6094461","https://dataverse.harvard.edu/file.xhtml?fileId=6094509","https://dataverse.harvard.edu/file.xhtml?fileId=6094442","https://dataverse.harvard.edu/file.xhtml?fileId=6094451","https://dataverse.harvard.edu/file.xhtml?fileId=6152121"]},"@context":{"Author":"http://purl.org/dc/terms/creator","Deposit Date":"http://purl.org/dc/terms/dateSubmitted","Identifier":"http://purl.org/spar/datacite/AgentIdentifier","Identifier Scheme":"http://purl.org/spar/datacite/AgentIdentifierScheme","Subject":"http://purl.org/dc/terms/subject","Title":"http://purl.org/dc/terms/title","author":"https://dataverse.org/schema/citation/author#","citation":"https://dataverse.org/schema/citation/","datasetContact":"https://dataverse.org/schema/citation/datasetContact#","dcterms":"http://purl.org/dc/terms/","dsDescription":"https://dataverse.org/schema/citation/dsDescription#","dvcore":"https://dataverse.org/schema/core#","ore":"http://www.openarchives.org/ore/terms/","schema":"http://schema.org/"}}