{"id":6094434,"identifier":"DVN/QEDEQV","persistentUrl":"https://doi.org/10.7910/DVN/QEDEQV","protocol":"doi","authority":"10.7910","separator":"/","publisher":"Harvard Dataverse","publicationDate":"2022-03-27","storageIdentifier":"file://10.7910/DVN/QEDEQV","datasetType":"dataset","datasetVersion":{"id":319155,"datasetId":6094434,"datasetPersistentId":"doi:10.7910/DVN/QEDEQV","storageIdentifier":"file://10.7910/DVN/QEDEQV","versionNumber":1,"versionMinorNumber":0,"versionState":"RELEASED","latestVersionPublishingState":"RELEASED","deaccessionLink":"","lastUpdateTime":"2022-03-27T13:14:38Z","releaseTime":"2022-03-27T13:14:38Z","createTime":"2022-03-14T13:01:14Z","publicationDate":"2022-03-27","citationDate":"2022-03-27","license":{"name":"CC0 1.0","uri":"http://creativecommons.org/publicdomain/zero/1.0","iconUri":"https://licensebuttons.net/p/zero/1.0/88x31.png","rightsIdentifier":"CC0-1.0","rightsIdentifierScheme":"SPDX","schemeUri":"https://spdx.org/licenses/","languageCode":"en"},"fileAccessRequest":false,"metadataBlocks":{"citation":{"displayName":"Citation Metadata","name":"citation","fields":[{"typeName":"title","multiple":false,"typeClass":"primitive","value":"Optimized geometries."},{"typeName":"author","multiple":true,"typeClass":"compound","value":[{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Morgante, Pierpaolo"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"The State University of New York at Buffalo"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-7522-2535"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Ludowieg, Herbert D."},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"The State University of New York at Buffalo"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-4786-1348"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Autschbach, Jochen"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"The State University of New York at Buffalo"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0001-9392-877X"}}]},{"typeName":"datasetContact","multiple":true,"typeClass":"compound","value":[{"datasetContactName":{"typeName":"datasetContactName","multiple":false,"typeClass":"primitive","value":"Morgante, Pierpaolo"},"datasetContactAffiliation":{"typeName":"datasetContactAffiliation","multiple":false,"typeClass":"primitive","value":"The State University of New York at Buffalo"},"datasetContactEmail":{"typeName":"datasetContactEmail","multiple":false,"typeClass":"primitive","value":"pierpa@buffalo.edu"}}]},{"typeName":"dsDescription","multiple":true,"typeClass":"compound","value":[{"dsDescriptionValue":{"typeName":"dsDescriptionValue","multiple":false,"typeClass":"primitive","value":"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."}}]},{"typeName":"subject","multiple":true,"typeClass":"controlledVocabulary","value":["Chemistry","Computer and Information Science"]},{"typeName":"depositor","multiple":false,"typeClass":"primitive","value":"Morgante, Pierpaolo"},{"typeName":"dateOfDeposit","multiple":false,"typeClass":"primitive","value":"2022-03-14"}]}},"files":[{"label":"01_S_methyloxirane.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094472,"persistentId":"","filename":"01_S_methyloxirane.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":550,"storageIdentifier":"s3://dvn-cloud:17f895f957a-6b96d6e797d7","rootDataFileId":-1,"md5":"aa6088f706d725fa53dd57a52f48b731","checksum":{"type":"MD5","value":"aa6088f706d725fa53dd57a52f48b731"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"02_dimethylenespyropentane.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094515,"persistentId":"","filename":"02_dimethylenespyropentane.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":803,"storageIdentifier":"s3://dvn-cloud:17f895f962b-dac0370a029e","rootDataFileId":-1,"md5":"ca6a2507d999961963ff2ab0d1c0bf8c","checksum":{"type":"MD5","value":"ca6a2507d999961963ff2ab0d1c0bf8c"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"03_trispirononane.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094437,"persistentId":"","filename":"03_trispirononane.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1121,"storageIdentifier":"s3://dvn-cloud:17f895f96e0-5afcbdb21ae4","rootDataFileId":-1,"md5":"47ac247d01ec644df86d421b18e9e053","checksum":{"type":"MD5","value":"47ac247d01ec644df86d421b18e9e053"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"04_BrClFmethane.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094519,"persistentId":"","filename":"04_BrClFmethane.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":281,"storageIdentifier":"s3://dvn-cloud:17f895f9782-c6374ddb919d","rootDataFileId":-1,"md5":"d4908c33b289ea5fb593075603f759fb","checksum":{"type":"MD5","value":"d4908c33b289ea5fb593075603f759fb"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"05_alphapinene.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094435,"persistentId":"","filename":"05_alphapinene.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1386,"storageIdentifier":"s3://dvn-cloud:17f895f9870-cb7bf40481d6","rootDataFileId":-1,"md5":"2d6f1f7a2aa63cb28a9ab2083490559f","checksum":{"type":"MD5","value":"2d6f1f7a2aa63cb28a9ab2083490559f"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"06_betapinene.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094523,"persistentId":"","filename":"06_betapinene.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1386,"storageIdentifier":"s3://dvn-cloud:17f895f991b-a0c4c0731eaa","rootDataFileId":-1,"md5":"a7bc298424e6b16a46b3603392abbc14","checksum":{"type":"MD5","value":"a7bc298424e6b16a46b3603392abbc14"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"07_transpinane.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094479,"persistentId":"","filename":"07_transpinane.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1492,"storageIdentifier":"s3://dvn-cloud:17f895f99dc-517c9591097b","rootDataFileId":-1,"md5":"bcfd7b261a942395a2d6c7ce579ec23b","checksum":{"type":"MD5","value":"bcfd7b261a942395a2d6c7ce579ec23b"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"08_d-glucose_conformer01.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094527,"persistentId":"","filename":"08_d-glucose_conformer01.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1280,"storageIdentifier":"s3://dvn-cloud:17f895f9a7f-49ce812509bc","rootDataFileId":-1,"md5":"a3ada76afb4e85969bcea0bd3f925595","checksum":{"type":"MD5","value":"a3ada76afb4e85969bcea0bd3f925595"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"08_d-glucose_conformer02.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094443,"persistentId":"","filename":"08_d-glucose_conformer02.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1306,"storageIdentifier":"s3://dvn-cloud:17f895f9b27-01b23ccb1a35","rootDataFileId":-1,"md5":"41090bf41d11ee3e8f2ed33a455a6ca6","checksum":{"type":"MD5","value":"41090bf41d11ee3e8f2ed33a455a6ca6"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"08_d-glucose_conformer03.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094489,"persistentId":"","filename":"08_d-glucose_conformer03.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1016,"storageIdentifier":"s3://dvn-cloud:17f895f9be3-85c3aa0a131e","rootDataFileId":-1,"md5":"253205d1c3ec93df86af59ae069c3ad0","checksum":{"type":"MD5","value":"253205d1c3ec93df86af59ae069c3ad0"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"09_L-alanine_conformer01.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094488,"persistentId":"","filename":"09_L-alanine_conformer01.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":712,"storageIdentifier":"s3://dvn-cloud:17f895f9ca1-9f3352a500fe","rootDataFileId":-1,"md5":"91e6adf2b239bcd6e07b501d1ff89e11","checksum":{"type":"MD5","value":"91e6adf2b239bcd6e07b501d1ff89e11"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"09_L-alanine_conformer02.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094456,"persistentId":"","filename":"09_L-alanine_conformer02.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":712,"storageIdentifier":"s3://dvn-cloud:17f895f9d42-b0a817813735","rootDataFileId":-1,"md5":"33a0595dfc7c7d8a3a73ccc26d2ab5cc","checksum":{"type":"MD5","value":"33a0595dfc7c7d8a3a73ccc26d2ab5cc"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"10_L-serine_conformer01.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094463,"persistentId":"","filename":"10_L-serine_conformer01.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":766,"storageIdentifier":"s3://dvn-cloud:17f895f9de2-8e38a3343890","rootDataFileId":-1,"md5":"307bb9a911d67c770d087b7943078f55","checksum":{"type":"MD5","value":"307bb9a911d67c770d087b7943078f55"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"10_L-serine_conformer02.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094475,"persistentId":"","filename":"10_L-serine_conformer02.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":766,"storageIdentifier":"s3://dvn-cloud:17f895f9eac-65a3755c83aa","rootDataFileId":-1,"md5":"708566d831a2404063af60850530988d","checksum":{"type":"MD5","value":"708566d831a2404063af60850530988d"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"10_L-serine_conformer03.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094483,"persistentId":"","filename":"10_L-serine_conformer03.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":766,"storageIdentifier":"s3://dvn-cloud:17f895f9f8a-a41c9e51aa2e","rootDataFileId":-1,"md5":"784de11f21f53800673e3df9a146a0a0","checksum":{"type":"MD5","value":"784de11f21f53800673e3df9a146a0a0"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"10_L-serine_conformer04.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094520,"persistentId":"","filename":"10_L-serine_conformer04.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":766,"storageIdentifier":"s3://dvn-cloud:17f895fa03d-971ebba41b1b","rootDataFileId":-1,"md5":"39d18d56e720b67b29ac0fd971f1459c","checksum":{"type":"MD5","value":"39d18d56e720b67b29ac0fd971f1459c"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"10_L-serine_conformer05.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094514,"persistentId":"","filename":"10_L-serine_conformer05.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":766,"storageIdentifier":"s3://dvn-cloud:17f895fa0db-10e2a0b98b04","rootDataFileId":-1,"md5":"7647c4301f1f98c192b28ca9d76c1c2f","checksum":{"type":"MD5","value":"7647c4301f1f98c192b28ca9d76c1c2f"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"10_L-serine_conformer06.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094493,"persistentId":"","filename":"10_L-serine_conformer06.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":766,"storageIdentifier":"s3://dvn-cloud:17f895fa1a1-e5148b930af8","rootDataFileId":-1,"md5":"a9cd6c22057bf1c9e99e177cb9187fff","checksum":{"type":"MD5","value":"a9cd6c22057bf1c9e99e177cb9187fff"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"11_L-cysteine_conformer01.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094490,"persistentId":"","filename":"11_L-cysteine_conformer01.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":766,"storageIdentifier":"s3://dvn-cloud:17f895fa23e-51030072aa60","rootDataFileId":-1,"md5":"705810935f300053a34d06bf3650acf2","checksum":{"type":"MD5","value":"705810935f300053a34d06bf3650acf2"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"11_L-cysteine_conformer02.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094478,"persistentId":"","filename":"11_L-cysteine_conformer02.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":766,"storageIdentifier":"s3://dvn-cloud:17f895fa2e3-f99b2caeb0c2","rootDataFileId":-1,"md5":"2119d6debf943ea2b19a58af25525614","checksum":{"type":"MD5","value":"2119d6debf943ea2b19a58af25525614"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"11_L-cysteine_conformer03.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094459,"persistentId":"","filename":"11_L-cysteine_conformer03.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":766,"storageIdentifier":"s3://dvn-cloud:17f895fa3a3-192479142c45","rootDataFileId":-1,"md5":"6f974310ea870e1a995d4f60548f94ee","checksum":{"type":"MD5","value":"6f974310ea870e1a995d4f60548f94ee"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"11_L-cysteine_conformer04.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094486,"persistentId":"","filename":"11_L-cysteine_conformer04.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":766,"storageIdentifier":"s3://dvn-cloud:17f895fa441-af825cb78b6f","rootDataFileId":-1,"md5":"d371c65c203eca29afc7c6d33092963c","checksum":{"type":"MD5","value":"d371c65c203eca29afc7c6d33092963c"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"11_L-cysteine_conformer05.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094504,"persistentId":"","filename":"11_L-cysteine_conformer05.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":766,"storageIdentifier":"s3://dvn-cloud:17f895fa50c-e3e8120c791e","rootDataFileId":-1,"md5":"30a57cc19f8b8b92e058aead5a9e6804","checksum":{"type":"MD5","value":"30a57cc19f8b8b92e058aead5a9e6804"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"11_L-cysteine_conformer06.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094469,"persistentId":"","filename":"11_L-cysteine_conformer06.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":766,"storageIdentifier":"s3://dvn-cloud:17f895fa5ac-fd18328ad17f","rootDataFileId":-1,"md5":"f1f15ec9704ac10260dbb7506895bc10","checksum":{"type":"MD5","value":"f1f15ec9704ac10260dbb7506895bc10"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"12_L-valine_conformer01.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094500,"persistentId":"","filename":"12_L-valine_conformer01.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1036,"storageIdentifier":"s3://dvn-cloud:17f895fa64d-eb56e87a311b","rootDataFileId":-1,"md5":"ec13bcea610f3aebcc68226121de1c55","checksum":{"type":"MD5","value":"ec13bcea610f3aebcc68226121de1c55"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"12_L-valine_conformer02.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094445,"persistentId":"","filename":"12_L-valine_conformer02.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":807,"storageIdentifier":"s3://dvn-cloud:17f895fa6fd-fa8a802ca30c","rootDataFileId":-1,"md5":"a9304fee3845fcda9f3d5074a4746d9a","checksum":{"type":"MD5","value":"a9304fee3845fcda9f3d5074a4746d9a"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"12_L-valine_conformer03.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094492,"persistentId":"","filename":"12_L-valine_conformer03.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1036,"storageIdentifier":"s3://dvn-cloud:17f895fa7e2-eab8f756eaed","rootDataFileId":-1,"md5":"6f0fc892795264bc13e8bfb4088a70c8","checksum":{"type":"MD5","value":"6f0fc892795264bc13e8bfb4088a70c8"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"12_L-valine_conformer04.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094448,"persistentId":"","filename":"12_L-valine_conformer04.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":806,"storageIdentifier":"s3://dvn-cloud:17f895fa88a-45bf48aa21e8","rootDataFileId":-1,"md5":"87dc71bfdadd5a00a5fa4bae0802aec9","checksum":{"type":"MD5","value":"87dc71bfdadd5a00a5fa4bae0802aec9"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"12_L-valine_conformer05.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094440,"persistentId":"","filename":"12_L-valine_conformer05.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1036,"storageIdentifier":"s3://dvn-cloud:17f895fa948-93c532ab580a","rootDataFileId":-1,"md5":"08fef17da6f3e95ae6bd5f7bce57b885","checksum":{"type":"MD5","value":"08fef17da6f3e95ae6bd5f7bce57b885"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"12_L-valine_conformer06.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094455,"persistentId":"","filename":"12_L-valine_conformer06.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1036,"storageIdentifier":"s3://dvn-cloud:17f895fa9e8-cc04fe3ee616","rootDataFileId":-1,"md5":"f11212a7d423d0c258b08b26824d06c0","checksum":{"type":"MD5","value":"f11212a7d423d0c258b08b26824d06c0"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"12_L-valine_conformer07.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094517,"persistentId":"","filename":"12_L-valine_conformer07.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1036,"storageIdentifier":"s3://dvn-cloud:17f895faab6-79668cc95904","rootDataFileId":-1,"md5":"130aa3f3f92cafefafe04dbc5c583f3e","checksum":{"type":"MD5","value":"130aa3f3f92cafefafe04dbc5c583f3e"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"12_L-valine_conformer08.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094487,"persistentId":"","filename":"12_L-valine_conformer08.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1036,"storageIdentifier":"s3://dvn-cloud:17f895fab6c-3f7cea0f663c","rootDataFileId":-1,"md5":"cf8e2d92d6db3e48a9ba63d6540b6983","checksum":{"type":"MD5","value":"cf8e2d92d6db3e48a9ba63d6540b6983"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"13_p-fenchone.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094501,"persistentId":"","filename":"13_p-fenchone.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1468,"storageIdentifier":"s3://dvn-cloud:17f895fac07-546f4972b6b4","rootDataFileId":-1,"md5":"7c89e6ae12b6cc1fa7b881b33324f8de","checksum":{"type":"MD5","value":"7c89e6ae12b6cc1fa7b881b33324f8de"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"14_bornylOAc.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094458,"persistentId":"","filename":"14_bornylOAc.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1846,"storageIdentifier":"s3://dvn-cloud:17f895facb3-68d706da6979","rootDataFileId":-1,"md5":"4f51a355040ce84dbc7a8990a573697e","checksum":{"type":"MD5","value":"4f51a355040ce84dbc7a8990a573697e"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"15_2carene.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094452,"persistentId":"","filename":"15_2carene.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1414,"storageIdentifier":"s3://dvn-cloud:17f895fad74-df01f456561b","rootDataFileId":-1,"md5":"8bc95e7ce9313c1a31855442137da7ce","checksum":{"type":"MD5","value":"8bc95e7ce9313c1a31855442137da7ce"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"16_3carene.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094473,"persistentId":"","filename":"16_3carene.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1414,"storageIdentifier":"s3://dvn-cloud:17f895fae05-ef35f7a95c38","rootDataFileId":-1,"md5":"7857b6bac1078a9bcf8cd7694d532824","checksum":{"type":"MD5","value":"7857b6bac1078a9bcf8cd7694d532824"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"17_camphor.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094505,"persistentId":"","filename":"17_camphor.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1468,"storageIdentifier":"s3://dvn-cloud:17f895faed5-a54cdbc458cc","rootDataFileId":-1,"md5":"b76731795e6ab6a680a7c4bc3bd41009","checksum":{"type":"MD5","value":"b76731795e6ab6a680a7c4bc3bd41009"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"18_methylcyclopentanone_Boat.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094502,"persistentId":"","filename":"18_methylcyclopentanone_Boat.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":928,"storageIdentifier":"s3://dvn-cloud:17f895faf77-8bbe92e33b69","rootDataFileId":-1,"md5":"987456cc68d4b451aeda6b382dc670c2","checksum":{"type":"MD5","value":"987456cc68d4b451aeda6b382dc670c2"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"18_methylcyclopentanone_Chair.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094444,"persistentId":"","filename":"18_methylcyclopentanone_Chair.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":928,"storageIdentifier":"s3://dvn-cloud:17f895fb01c-1e05b2444b4f","rootDataFileId":-1,"md5":"63303fb75049f010fba9eb02738fa01b","checksum":{"type":"MD5","value":"63303fb75049f010fba9eb02738fa01b"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"19_methylcyclohexanone_Boat.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094511,"persistentId":"","filename":"19_methylcyclohexanone_Boat.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1090,"storageIdentifier":"s3://dvn-cloud:17f895fb0e4-57e745c86994","rootDataFileId":-1,"md5":"d4923be5509893706cd7ab0e2f5ec8b2","checksum":{"type":"MD5","value":"d4923be5509893706cd7ab0e2f5ec8b2"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"19_methylcyclohexanone_Chair.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094453,"persistentId":"","filename":"19_methylcyclohexanone_Chair.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1090,"storageIdentifier":"s3://dvn-cloud:17f895fb1b1-c4aadeb9bd4d","rootDataFileId":-1,"md5":"6ac0eecb75dec8270c0c3658da4cf5d3","checksum":{"type":"MD5","value":"6ac0eecb75dec8270c0c3658da4cf5d3"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"20_transdimethyltiirane.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094467,"persistentId":"","filename":"20_transdimethyltiirane.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":712,"storageIdentifier":"s3://dvn-cloud:17f895fb24e-85fc19ca1053","rootDataFileId":-1,"md5":"e9d89ed33aaaf58271c327c434210f6b","checksum":{"type":"MD5","value":"e9d89ed33aaaf58271c327c434210f6b"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"21_phenylethanol_conformer01.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094499,"persistentId":"","filename":"21_phenylethanol_conformer01.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1036,"storageIdentifier":"s3://dvn-cloud:17f895fb2ed-d0a5c87cf083","rootDataFileId":-1,"md5":"ec9dc3de0f74e1deb0e6480c031040be","checksum":{"type":"MD5","value":"ec9dc3de0f74e1deb0e6480c031040be"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"21_phenylethanol_conformer02.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094498,"persistentId":"","filename":"21_phenylethanol_conformer02.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1036,"storageIdentifier":"s3://dvn-cloud:17f895fb38e-123e3928c175","rootDataFileId":-1,"md5":"4864e7367aaab0f37880ec68ac423f78","checksum":{"type":"MD5","value":"4864e7367aaab0f37880ec68ac423f78"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"21_phenylethanol_conformer03.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094482,"persistentId":"","filename":"21_phenylethanol_conformer03.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1036,"storageIdentifier":"s3://dvn-cloud:17f895fb435-0585b1009335","rootDataFileId":-1,"md5":"c72d01295db1b63b200d857e5eda6c67","checksum":{"type":"MD5","value":"c72d01295db1b63b200d857e5eda6c67"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"21_phenylethanol_conformer04.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094522,"persistentId":"","filename":"21_phenylethanol_conformer04.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1036,"storageIdentifier":"s3://dvn-cloud:17f895fb4e6-91c90b0b14bf","rootDataFileId":-1,"md5":"72373fe349a1d05cbde165084f887480","checksum":{"type":"MD5","value":"72373fe349a1d05cbde165084f887480"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"21_phenylethanol_conformer05.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094450,"persistentId":"","filename":"21_phenylethanol_conformer05.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1036,"storageIdentifier":"s3://dvn-cloud:17f895fb597-04973d90f54b","rootDataFileId":-1,"md5":"52587178cf260773c834af556a20ca4e","checksum":{"type":"MD5","value":"52587178cf260773c834af556a20ca4e"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"22_phenylethanamine_conformer01.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094513,"persistentId":"","filename":"22_phenylethanamine_conformer01.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1090,"storageIdentifier":"s3://dvn-cloud:17f895fb6d3-f074444d5a99","rootDataFileId":-1,"md5":"2238ac7a54f694330ae12f64c106c91e","checksum":{"type":"MD5","value":"2238ac7a54f694330ae12f64c106c91e"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"22_phenylethanamine_conformer02.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094481,"persistentId":"","filename":"22_phenylethanamine_conformer02.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1090,"storageIdentifier":"s3://dvn-cloud:17f895fb78c-765eaad753f5","rootDataFileId":-1,"md5":"a101899b17ec55f8f983f73c4119cd0d","checksum":{"type":"MD5","value":"a101899b17ec55f8f983f73c4119cd0d"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"22_phenylethanamine_conformer03.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094480,"persistentId":"","filename":"22_phenylethanamine_conformer03.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1090,"storageIdentifier":"s3://dvn-cloud:17f895fb82a-532d9c83daa2","rootDataFileId":-1,"md5":"7965daf7d80d5408b4afd493fb067c36","checksum":{"type":"MD5","value":"7965daf7d80d5408b4afd493fb067c36"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"22_phenylethanamine_conformer04.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094477,"persistentId":"","filename":"22_phenylethanamine_conformer04.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1090,"storageIdentifier":"s3://dvn-cloud:17f895fb8c8-3fb62a8b33e2","rootDataFileId":-1,"md5":"c7a404d076c4d277d2810372a86c856b","checksum":{"type":"MD5","value":"c7a404d076c4d277d2810372a86c856b"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"23_tartaric_acid_conformer01.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094449,"persistentId":"","filename":"23_tartaric_acid_conformer01.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":874,"storageIdentifier":"s3://dvn-cloud:17f895fb972-7f87d893f7b5","rootDataFileId":-1,"md5":"df7d1842165f038eb1597fcc13ed7a2e","checksum":{"type":"MD5","value":"df7d1842165f038eb1597fcc13ed7a2e"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"23_tartaric_acid_conformer02.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094497,"persistentId":"","filename":"23_tartaric_acid_conformer02.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":856,"storageIdentifier":"s3://dvn-cloud:17f895fba56-de1958e94b0b","rootDataFileId":-1,"md5":"c847e0a432fcb910293a0634c0ec0cbf","checksum":{"type":"MD5","value":"c847e0a432fcb910293a0634c0ec0cbf"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"23_tartaric_acid_conformer03.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094460,"persistentId":"","filename":"23_tartaric_acid_conformer03.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":874,"storageIdentifier":"s3://dvn-cloud:17f895fbb2f-31fb0e37c3fa","rootDataFileId":-1,"md5":"3c0af0d619812a8b70d760883010e36b","checksum":{"type":"MD5","value":"3c0af0d619812a8b70d760883010e36b"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"24_bromohexahelicene.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094508,"persistentId":"","filename":"24_bromohexahelicene.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":2279,"storageIdentifier":"s3://dvn-cloud:17f895fbbec-f9c2a6ec17fe","rootDataFileId":-1,"md5":"343c96327cc4534a192f44ae4dd48f02","checksum":{"type":"MD5","value":"343c96327cc4534a192f44ae4dd48f02"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"25_methylisochromane_Boat.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094462,"persistentId":"","filename":"25_methylisochromane_Boat.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1252,"storageIdentifier":"s3://dvn-cloud:17f895fbc9e-7d309b985d72","rootDataFileId":-1,"md5":"dc1ba9e250d7f8b8f65d77159039f253","checksum":{"type":"MD5","value":"dc1ba9e250d7f8b8f65d77159039f253"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"25_methylisochromane_Chair.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094465,"persistentId":"","filename":"25_methylisochromane_Chair.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1252,"storageIdentifier":"s3://dvn-cloud:17f895fbd3a-5885eaa68cc7","rootDataFileId":-1,"md5":"aa2f6cf5cf56f1e251e3bf629c4d73af","checksum":{"type":"MD5","value":"aa2f6cf5cf56f1e251e3bf629c4d73af"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"26_junionone_conformer01.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094439,"persistentId":"","filename":"26_junionone_conformer01.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1468,"storageIdentifier":"s3://dvn-cloud:17f895fbe3a-2c8eb686feb5","rootDataFileId":-1,"md5":"fa4a9e1195d0992d2b8fc60bd92273d8","checksum":{"type":"MD5","value":"fa4a9e1195d0992d2b8fc60bd92273d8"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"26_junionone_conformer02.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094512,"persistentId":"","filename":"26_junionone_conformer02.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1468,"storageIdentifier":"s3://dvn-cloud:17f895fbef1-2687492ef0ea","rootDataFileId":-1,"md5":"c12d059cb7af283bbd44f614d90ea72b","checksum":{"type":"MD5","value":"c12d059cb7af283bbd44f614d90ea72b"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"26_junionone_conformer03.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094506,"persistentId":"","filename":"26_junionone_conformer03.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1468,"storageIdentifier":"s3://dvn-cloud:17f895fbf9b-7724a8cabc4c","rootDataFileId":-1,"md5":"42094eeea081d02a270cb4a806334ef5","checksum":{"type":"MD5","value":"42094eeea081d02a270cb4a806334ef5"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"26_junionone_conformer04.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094474,"persistentId":"","filename":"26_junionone_conformer04.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1142,"storageIdentifier":"s3://dvn-cloud:17f895fc03e-b1a34dfea92f","rootDataFileId":-1,"md5":"7ea98fccb82e0e1ee4b147d39be2a4f6","checksum":{"type":"MD5","value":"7ea98fccb82e0e1ee4b147d39be2a4f6"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"26_junionone_conformer05.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094466,"persistentId":"","filename":"26_junionone_conformer05.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1468,"storageIdentifier":"s3://dvn-cloud:17f895fc0e2-67e3526cab46","rootDataFileId":-1,"md5":"857606b8b837523e61415e67fe5f7356","checksum":{"type":"MD5","value":"857606b8b837523e61415e67fe5f7356"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"26_junionone_conformer06.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094491,"persistentId":"","filename":"26_junionone_conformer06.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1468,"storageIdentifier":"s3://dvn-cloud:17f895fc186-aa419df1bb3e","rootDataFileId":-1,"md5":"d32b72722c2914ebfcc9d3f4a553166d","checksum":{"type":"MD5","value":"d32b72722c2914ebfcc9d3f4a553166d"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"26_junionone_conformer07.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094495,"persistentId":"","filename":"26_junionone_conformer07.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1468,"storageIdentifier":"s3://dvn-cloud:17f895fc22b-2457cf1692ec","rootDataFileId":-1,"md5":"0eab7941d2bb8fe808357eb59dd5586a","checksum":{"type":"MD5","value":"0eab7941d2bb8fe808357eb59dd5586a"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"27_methylindane_Boat.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094476,"persistentId":"","filename":"27_methylindane_Boat.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1198,"storageIdentifier":"s3://dvn-cloud:17f895fc321-b2df5e256b27","rootDataFileId":-1,"md5":"0009be85cfe6a8ea5bd547fc521501e6","checksum":{"type":"MD5","value":"0009be85cfe6a8ea5bd547fc521501e6"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"27_methylindane_Chair.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094446,"persistentId":"","filename":"27_methylindane_Chair.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1198,"storageIdentifier":"s3://dvn-cloud:17f895fc3f2-54e1387c3430","rootDataFileId":-1,"md5":"90a55cca188cd9a3cb26f6f210e8dc8a","checksum":{"type":"MD5","value":"90a55cca188cd9a3cb26f6f210e8dc8a"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"28_pantolactone_Boat.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094526,"persistentId":"","filename":"28_pantolactone_Boat.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1036,"storageIdentifier":"s3://dvn-cloud:17f895fc492-964882bd6392","rootDataFileId":-1,"md5":"1c1f847d97e2086c83639832aa52d9dc","checksum":{"type":"MD5","value":"1c1f847d97e2086c83639832aa52d9dc"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"28_pantolactone_Chair.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094524,"persistentId":"","filename":"28_pantolactone_Chair.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1036,"storageIdentifier":"s3://dvn-cloud:17f895fc53a-9ff5e7642fc4","rootDataFileId":-1,"md5":"67cfd44e4bf5aa6fec3780fa91e949a8","checksum":{"type":"MD5","value":"67cfd44e4bf5aa6fec3780fa91e949a8"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"29_neopentane.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094471,"persistentId":"","filename":"29_neopentane.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":722,"storageIdentifier":"s3://dvn-cloud:17f895fc5e3-f7817e13eb24","rootDataFileId":-1,"md5":"e05dd98a2fc168fc0b5601aec40138c1","checksum":{"type":"MD5","value":"e05dd98a2fc168fc0b5601aec40138c1"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"30_ibuprofen_conformer01.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094518,"persistentId":"","filename":"30_ibuprofen_conformer01.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1394,"storageIdentifier":"s3://dvn-cloud:17f895fc67f-f0858bff7445","rootDataFileId":-1,"md5":"ddf0ee0a5561e489d3c5f1d95e3da8e1","checksum":{"type":"MD5","value":"ddf0ee0a5561e489d3c5f1d95e3da8e1"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"30_ibuprofen_conformer02.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094496,"persistentId":"","filename":"30_ibuprofen_conformer02.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1394,"storageIdentifier":"s3://dvn-cloud:17f895fc71e-5876e5131406","rootDataFileId":-1,"md5":"dfcc089b017f8d3249405b038dd24802","checksum":{"type":"MD5","value":"dfcc089b017f8d3249405b038dd24802"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"30_ibuprofen_conformer03.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094457,"persistentId":"","filename":"30_ibuprofen_conformer03.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1394,"storageIdentifier":"s3://dvn-cloud:17f895fc7e8-a2d0505d78bb","rootDataFileId":-1,"md5":"eb5f4ea8bf6e90aaf1daaee08be4dbae","checksum":{"type":"MD5","value":"eb5f4ea8bf6e90aaf1daaee08be4dbae"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"30_ibuprofen_conformer04.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094436,"persistentId":"","filename":"30_ibuprofen_conformer04.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1394,"storageIdentifier":"s3://dvn-cloud:17f895fc884-1ae8fdd8e144","rootDataFileId":-1,"md5":"4faff950c0189acdafffb25d3535410e","checksum":{"type":"MD5","value":"4faff950c0189acdafffb25d3535410e"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"30_ibuprofen_conformer05.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094441,"persistentId":"","filename":"30_ibuprofen_conformer05.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1395,"storageIdentifier":"s3://dvn-cloud:17f895fc929-b69ed40704ed","rootDataFileId":-1,"md5":"df2701cf79d85812180ea8d77bdc650e","checksum":{"type":"MD5","value":"df2701cf79d85812180ea8d77bdc650e"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"30_ibuprofen_conformer06.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094484,"persistentId":"","filename":"30_ibuprofen_conformer06.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1394,"storageIdentifier":"s3://dvn-cloud:17f895fc9d2-b5f147e918a3","rootDataFileId":-1,"md5":"4c2b796c02625e3ccab44bed297896a4","checksum":{"type":"MD5","value":"4c2b796c02625e3ccab44bed297896a4"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"30_ibuprofen_conformer07.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094521,"persistentId":"","filename":"30_ibuprofen_conformer07.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1394,"storageIdentifier":"s3://dvn-cloud:17f895fca7d-88e44d766fa4","rootDataFileId":-1,"md5":"17c34204590edf6d68ee4b041875f048","checksum":{"type":"MD5","value":"17c34204590edf6d68ee4b041875f048"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"30_ibuprofen_conformer08.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094468,"persistentId":"","filename":"30_ibuprofen_conformer08.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1394,"storageIdentifier":"s3://dvn-cloud:17f895fcb17-e605782536c5","rootDataFileId":-1,"md5":"5fcc9e05cace7ab337eb654c72da4530","checksum":{"type":"MD5","value":"5fcc9e05cace7ab337eb654c72da4530"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"31_naproxen_conformer01.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094525,"persistentId":"","filename":"31_naproxen_conformer01.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1310,"storageIdentifier":"s3://dvn-cloud:17f895fcbc2-23867c68fa0a","rootDataFileId":-1,"md5":"07bdfab4a073fce37af93d4eaa742d17","checksum":{"type":"MD5","value":"07bdfab4a073fce37af93d4eaa742d17"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"31_naproxen_conformer02.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094507,"persistentId":"","filename":"31_naproxen_conformer02.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1651,"storageIdentifier":"s3://dvn-cloud:17f895fcc64-55d87a57ee6a","rootDataFileId":-1,"md5":"6e20a5a27d93029cb54ceaff1668cea9","checksum":{"type":"MD5","value":"6e20a5a27d93029cb54ceaff1668cea9"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"31_naproxen_conformer03.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094447,"persistentId":"","filename":"31_naproxen_conformer03.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1651,"storageIdentifier":"s3://dvn-cloud:17f895fcd0d-fa96a85a02e5","rootDataFileId":-1,"md5":"4de0ba623873cf64de7acd10cc72514d","checksum":{"type":"MD5","value":"4de0ba623873cf64de7acd10cc72514d"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"31_naproxen_conformer04.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094438,"persistentId":"","filename":"31_naproxen_conformer04.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1684,"storageIdentifier":"s3://dvn-cloud:17f895fcda6-f97197a83356","rootDataFileId":-1,"md5":"ba0efb56bcf52e50e1892c3e762a8936","checksum":{"type":"MD5","value":"ba0efb56bcf52e50e1892c3e762a8936"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"31_naproxen_conformer05.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094485,"persistentId":"","filename":"31_naproxen_conformer05.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1684,"storageIdentifier":"s3://dvn-cloud:17f895fce4b-71034b7450fa","rootDataFileId":-1,"md5":"811a3da8d88f9d74cfd609a51a218968","checksum":{"type":"MD5","value":"811a3da8d88f9d74cfd609a51a218968"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"31_naproxen_conformer06.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094494,"persistentId":"","filename":"31_naproxen_conformer06.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1684,"storageIdentifier":"s3://dvn-cloud:17f895fcf1e-b2c71b926dff","rootDataFileId":-1,"md5":"006693d269c7cedd946cddbaae0513fc","checksum":{"type":"MD5","value":"006693d269c7cedd946cddbaae0513fc"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"31_naproxen_conformer07.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094503,"persistentId":"","filename":"31_naproxen_conformer07.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1684,"storageIdentifier":"s3://dvn-cloud:17f895fd00e-a32aecaf0cea","rootDataFileId":-1,"md5":"b296a5a7991eab4e167b8a000ee9f2fd","checksum":{"type":"MD5","value":"b296a5a7991eab4e167b8a000ee9f2fd"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"32_FeComplex_conformer01.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094470,"persistentId":"","filename":"32_FeComplex_conformer01.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":5091,"storageIdentifier":"s3://dvn-cloud:17f895fd0af-c959b4c7646a","rootDataFileId":-1,"md5":"70b89989b90618be5bee279fdd75c691","checksum":{"type":"MD5","value":"70b89989b90618be5bee279fdd75c691"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"32_FeComplex_conformer02.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094454,"persistentId":"","filename":"32_FeComplex_conformer02.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":5091,"storageIdentifier":"s3://dvn-cloud:17f895fd147-cc3544eba57c","rootDataFileId":-1,"md5":"c713fe854b577c4ea1e39d0fb2723ff5","checksum":{"type":"MD5","value":"c713fe854b577c4ea1e39d0fb2723ff5"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"33_NiComplex.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094464,"persistentId":"","filename":"33_NiComplex.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1646,"storageIdentifier":"s3://dvn-cloud:17f895fd1e7-d50912edb62b","rootDataFileId":-1,"md5":"4df0874f3e7825bdebcb22c677caef80","checksum":{"type":"MD5","value":"4df0874f3e7825bdebcb22c677caef80"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"34_CuComplex.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094510,"persistentId":"","filename":"34_CuComplex.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":3412,"storageIdentifier":"s3://dvn-cloud:17f895fd27c-9352ed0c3faa","rootDataFileId":-1,"md5":"8bd0b4a83b552197c45daa2fd4ea751b","checksum":{"type":"MD5","value":"8bd0b4a83b552197c45daa2fd4ea751b"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"35_ZrEnThind2Cl2.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094516,"persistentId":"","filename":"35_ZrEnThind2Cl2.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":2551,"storageIdentifier":"s3://dvn-cloud:17f895fd320-b8bd3b71c024","rootDataFileId":-1,"md5":"f700951921a38ac2a2346e0b678d452f","checksum":{"type":"MD5","value":"f700951921a38ac2a2346e0b678d452f"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"36_RhEn3-lel2ob_conformer02.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094461,"persistentId":"","filename":"36_RhEn3-lel2ob_conformer02.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":2009,"storageIdentifier":"s3://dvn-cloud:17f895fd3dc-6a916c34c4a4","rootDataFileId":-1,"md5":"ec0c0b52ecf69d09f908fd17da6c5a94","checksum":{"type":"MD5","value":"ec0c0b52ecf69d09f908fd17da6c5a94"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"36_RhEn3-lel3_conformer01.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094509,"persistentId":"","filename":"36_RhEn3-lel3_conformer01.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":2009,"storageIdentifier":"s3://dvn-cloud:17f895fd476-99bb910dc130","rootDataFileId":-1,"md5":"553eb14d8fa4d38a9912f7c274189d24","checksum":{"type":"MD5","value":"553eb14d8fa4d38a9912f7c274189d24"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"36_RhEn3-lelob2_conformer03.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094442,"persistentId":"","filename":"36_RhEn3-lelob2_conformer03.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":2009,"storageIdentifier":"s3://dvn-cloud:17f895fd510-b0aa08a9af0e","rootDataFileId":-1,"md5":"8ec7362c6f30e502da8db64398aed1a5","checksum":{"type":"MD5","value":"8ec7362c6f30e502da8db64398aed1a5"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"36_RhEn3-ob3_conformer04.xyz","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6094451,"persistentId":"","filename":"36_RhEn3-ob3_conformer04.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":2009,"storageIdentifier":"s3://dvn-cloud:17f895fd5ca-77a40d3b4c06","rootDataFileId":-1,"md5":"f2b63fa774a62d316b553be2a192c82d","checksum":{"type":"MD5","value":"f2b63fa774a62d316b553be2a192c82d"},"tabularData":false,"creationDate":"2022-03-14","publicationDate":"2022-03-27","fileAccessRequest":false}},{"label":"solvent_geometries.txt","restricted":false,"version":1,"datasetVersionId":319155,"dataFile":{"id":6152121,"persistentId":"","filename":"solvent_geometries.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":5409,"storageIdentifier":"s3://dvn-cloud:17fb287c257-f54af526edaa","rootDataFileId":-1,"md5":"e4bb8b4daa2b417d9048c115cc5c9d8e","checksum":{"type":"MD5","value":"e4bb8b4daa2b417d9048c115cc5c9d8e"},"tabularData":false,"creationDate":"2022-03-22","publicationDate":"2022-03-27","fileAccessRequest":false}}],"citation":"Morgante, Pierpaolo; Ludowieg, Herbert D.; Autschbach, Jochen, 2022, \"Optimized geometries.\", https://doi.org/10.7910/DVN/QEDEQV, Harvard Dataverse, V1"}}