{"id":16524,"identifier":"CONCORDA/VF4I94","persistentUrl":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94","protocol":"hdl","authority":"21.15109","publisher":"ARP","publicationDate":"2023-11-08","storageIdentifier":"s3-sztaki://21.15109/CONCORDA/VF4I94","metadataLanguage":"en","datasetVersion":{"id":2251,"datasetId":16524,"datasetPersistentId":"hdl:21.15109/CONCORDA/VF4I94","storageIdentifier":"s3-sztaki://21.15109/CONCORDA/VF4I94","versionNumber":1,"versionMinorNumber":0,"versionState":"RELEASED","lastUpdateTime":"2023-11-08T12:34:07Z","releaseTime":"2023-11-08T12:34:07Z","createTime":"2023-10-10T12:03:06Z","publicationDate":"2023-11-08","citationDate":"2023-11-08","license":{"name":"CC BY 4.0","uri":"http://creativecommons.org/licenses/by/4.0","iconUri":"https://licensebuttons.net/l/by/4.0/88x31.png"},"fileAccessRequest":false,"metadataBlocks":{"citation":{"displayName":"Citation Metadata","name":"citation","fields":[{"typeName":"title","multiple":false,"typeClass":"primitive","value":"Molecular Engineering to Tune Functionality: The Case of Cl-Substituted [Fe(terpy)2]2+"},{"typeName":"author","multiple":true,"typeClass":"compound","value":[{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Papp, Mariann"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Wigner Research Centre for Physics"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0003-4553-5167"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Keszthelyi, Tamás"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Wigner Research Centre for Physics"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-4223-6594"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Vancza, Andor"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Wigner Research Centre for Physics"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0001-8449-0796"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Bajnóczi, G. Éva"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Wigner Research Centre for Physics"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-8469-5887"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Kováts, Éva"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Wigner Research Centre for Physics"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-8358-857X"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Németh, Zoltán"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Wigner Research Centre for Physics"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-4399-1890"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Bogdán, Csilla"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Wigner Research Centre for Physics"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Bazsó, Gábor"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Wigner Research Centre for Physics"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Rozgonyi, Tamás"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Wigner Research Centre for Physics"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0001-9519-7739"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Vankó, György"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Wigner Research Centre for Physics"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-3095-6551"}}]},{"typeName":"datasetContact","multiple":true,"typeClass":"compound","value":[{"datasetContactName":{"typeName":"datasetContactName","multiple":false,"typeClass":"primitive","value":"Buzsaki, Daniel"},"datasetContactAffiliation":{"typeName":"datasetContactAffiliation","multiple":false,"typeClass":"primitive","value":"Wigner Research Centre for Physics"},"datasetContactEmail":{"typeName":"datasetContactEmail","multiple":false,"typeClass":"primitive","value":"buzsaki.daniel@wigner.hu"}}]},{"typeName":"dsDescription","multiple":true,"typeClass":"compound","value":[{"dsDescriptionValue":{"typeName":"dsDescriptionValue","multiple":false,"typeClass":"primitive","value":"The properties of transition-metal complexes and their chemical dynamics can be effectively modified with ligand substitutions, and theory can be a great aid to such molecular engineering. In this paper, we first theoretically explored how substitution with a Cl atom at different positions of the terpyridine ligand affects the electronic structure of the [Fe(terpy)<sub>2</sub>]<sup>2+</sup> complex. We found that besides the substitution at position 4′, the next most promising candidate to cause substantial electronic effects is that where the side pyridine ring is substituted at position 5 (β). Therefore, next, we examined in detail the Fe(II) complexes of the 5-chloro and 5,5″-dichloro derivatives of terpy, theoretically and experimentally, to reveal how these substitutions modify the ground state properties and the lifetime of the excited quintet state in such complexes. In addition, we extend the investigation to the complexes of the analogously substituted derivatives of 4′-SMe-terpy. The substitution at position(s) 5 (and 5″) with Cl lowers the energy of the quintet state and increases its lifetime; the results on the 4′-SMe-substituted complexes show similar changes with these two substitutions, verifying that these effects are more or less additive. This study contributes to the enhancement of our molecular engineering toolset for modifying the potential energy landscape of similar complexes."},"dsDescriptionDate":{"typeName":"dsDescriptionDate","multiple":false,"typeClass":"primitive","value":"2023-04-11"}}]},{"typeName":"subject","multiple":true,"typeClass":"controlledVocabulary","value":["Chemistry","Physics"]},{"typeName":"keyword","multiple":true,"typeClass":"compound","value":[{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"Optimized molecular geometries"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"Optimized molecular energies"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"Schemes on the synthesis of the ligands"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"NMR spectra"},"keywordVocabulary":{"typeName":"keywordVocabulary","multiple":false,"typeClass":"primitive","value":"Nuclear Magnetic Resonance spectra"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"Mössbauer spectra"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"Cyclic Voltammetry"}}]},{"typeName":"publication","multiple":true,"typeClass":"compound","value":[{"publicationCitation":{"typeName":"publicationCitation","multiple":false,"typeClass":"primitive","value":"@article{doi:10.1021/acs.inorgchem.3c00271,\nauthor = {Papp, Mariann and Keszthelyi, Tamás and Vancza, Andor and Bajnóczi, Éva G. and Kováts, Éva and Németh, Zoltán and Bogdán, Csilla and Bazsó, Gábor and Rozgonyi, Tamás and Vankó, György},\ntitle = {Molecular Engineering to Tune Functionality: The Case of Cl-Substituted [Fe(terpy)2]2+},\njournal = {Inorganic Chemistry},\nvolume = {62},\nnumber = {16},\npages = {6397-6410},\nyear = {2023},\ndoi = {10.1021/acs.inorgchem.3c00271},\n    note ={PMID: 37039430},\neprint = { \n        https://doi.org/10.1021/acs.inorgchem.3c00271    \n             }\n}"},"publicationIDType":{"typeName":"publicationIDType","multiple":false,"typeClass":"controlledVocabulary","value":"doi"},"publicationIDNumber":{"typeName":"publicationIDNumber","multiple":false,"typeClass":"primitive","value":"10.1021/acs.inorgchem.3c00271"},"publicationURL":{"typeName":"publicationURL","multiple":false,"typeClass":"primitive","value":"https://doi.org/10.1021/acs.inorgchem.3c00271"}},{"publicationCitation":{"typeName":"publicationCitation","multiple":false,"typeClass":"primitive","value":"<br>\nPapp M, Keszthelyi T, Vancza A, Bajnóczi ÉG, Kováts É, Németh Z, et al. Molecular engineering to tune functionality: the case of Cl substituted [Fe(terpy)2]2 . ChemRxiv. Cambridge: Cambridge Open Engage; 2022; This content is a preprint and has not been peer-reviewed."},"publicationIDType":{"typeName":"publicationIDType","multiple":false,"typeClass":"controlledVocabulary","value":"doi"},"publicationIDNumber":{"typeName":"publicationIDNumber","multiple":false,"typeClass":"primitive","value":"10.26434/chemrxiv-2022-4645x"},"publicationURL":{"typeName":"publicationURL","multiple":false,"typeClass":"primitive","value":"https://chemrxiv.org/engage/chemrxiv/article-details/638ddfb414d92d318ba19ce0"}}]},{"typeName":"language","multiple":true,"typeClass":"controlledVocabulary","value":["English"]},{"typeName":"grantNumber","multiple":true,"typeClass":"compound","value":[{"grantNumberAgency":{"typeName":"grantNumberAgency","multiple":false,"typeClass":"primitive","value":"Government of Hungary and the European Regional Development Fund"},"grantNumberValue":{"typeName":"grantNumberValue","multiple":false,"typeClass":"primitive","value":"VEKOP-2.3.2-16-2017-00015"}},{"grantNumberAgency":{"typeName":"grantNumberAgency","multiple":false,"typeClass":"primitive","value":"National Research, Development and Innovation Fund of Hungary (NKFIH)"},"grantNumberValue":{"typeName":"grantNumberValue","multiple":false,"typeClass":"primitive","value":"2018-1.2.1-NKP-2018-00012"}},{"grantNumberAgency":{"typeName":"grantNumberAgency","multiple":false,"typeClass":"primitive","value":"National Research, Development and Innovation Fund of Hungary (NKFIH)"},"grantNumberValue":{"typeName":"grantNumberValue","multiple":false,"typeClass":"primitive","value":"FK 124460"}},{"grantNumberAgency":{"typeName":"grantNumberAgency","multiple":false,"typeClass":"primitive","value":"National Research, Development and Innovation Fund of Hungary (NKFIH)"},"grantNumberValue":{"typeName":"grantNumberValue","multiple":false,"typeClass":"primitive","value":"PD 131845"}}]},{"typeName":"depositor","multiple":false,"typeClass":"primitive","value":"Buzsaki, Daniel"},{"typeName":"dateOfDeposit","multiple":false,"typeClass":"primitive","value":"2023-10-10"},{"typeName":"software","multiple":true,"typeClass":"compound","value":[{"softwareVersion":{"typeName":"softwareVersion","multiple":false,"typeClass":"primitive","value":"3.0.0"}},{"softwareVersion":{"typeName":"softwareVersion","multiple":false,"typeClass":"primitive","value":"4.0"}}]}]}},"files":[{"label":"H0.txt","restricted":false,"directoryLabel":"concorda/UV","version":1,"datasetVersionId":2251,"dataFile":{"id":17492,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/9DUXAX","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/9DUXAX","filename":"H0.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":11829,"storageIdentifier":"s3-sztaki://concorda:18b3d7e801b-f43e9dc1d6f8","rootDataFileId":-1,"md5":"afb34d0ebd15447e6c747b02d32c5e75","checksum":{"type":"MD5","value":"afb34d0ebd15447e6c747b02d32c5e75"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H0_HRMS.pdf","restricted":false,"directoryLabel":"concorda/HRMS","version":1,"datasetVersionId":2251,"dataFile":{"id":17483,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/DPUTCT","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/DPUTCT","filename":"H0_HRMS.pdf","contentType":"application/pdf","friendlyType":"Adobe PDF","filesize":195103,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7ce8-e0917afa21d5","rootDataFileId":-1,"md5":"de4f991a55d69159b843477d00b747c2","checksum":{"type":"MD5","value":"de4f991a55d69159b843477d00b747c2"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H0_HRMS_metadata.txt","restricted":false,"directoryLabel":"concorda/HRMS","version":1,"datasetVersionId":2251,"dataFile":{"id":17466,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/TNJ4U6","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/TNJ4U6","filename":"H0_HRMS_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":316,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7cea-104bfbd7a7bf","rootDataFileId":-1,"md5":"31ba0228d9ca4c1a4e940b9815e28f0b","checksum":{"type":"MD5","value":"31ba0228d9ca4c1a4e940b9815e28f0b"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H0_Mossbauer_metadata.txt","restricted":false,"directoryLabel":"concorda/Mossbauer","version":1,"datasetVersionId":2251,"dataFile":{"id":17535,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/LMC5UL","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/LMC5UL","filename":"H0_Mossbauer_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":402,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7cfb-39b468d13a8b","rootDataFileId":-1,"md5":"33e443a76556926f7216a190f02ffe56","checksum":{"type":"MD5","value":"33e443a76556926f7216a190f02ffe56"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H0_UV_metadata.txt","restricted":false,"directoryLabel":"concorda/UV","version":1,"datasetVersionId":2251,"dataFile":{"id":17413,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/3H6BOL","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/3H6BOL","filename":"H0_UV_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":389,"storageIdentifier":"s3-sztaki://concorda:18b3d7e801d-36d369deec0f","rootDataFileId":-1,"md5":"67007cf4f4630ecf1e330afc34a76d47","checksum":{"type":"MD5","value":"67007cf4f4630ecf1e330afc34a76d47"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H0_hs_B3LYP_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17455,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/PNL3Q1","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/PNL3Q1","filename":"H0_hs_B3LYP_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":607,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d17-dc592da763b3","rootDataFileId":-1,"md5":"f7f0657edbcdfb89876bac4fb189835b","checksum":{"type":"MD5","value":"f7f0657edbcdfb89876bac4fb189835b"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H0_hs_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17430,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/GZZR2M","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/GZZR2M","filename":"H0_hs_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":603,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e92-cbc723230a15","rootDataFileId":-1,"md5":"a85b03cb7dc7d82175038254700e9965","checksum":{"type":"MD5","value":"a85b03cb7dc7d82175038254700e9965"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H0_is_B3LYP_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17498,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/DH5D5C","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/DH5D5C","filename":"H0_is_B3LYP_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":607,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d29-d2adb3393d68","rootDataFileId":-1,"md5":"2f6b5f5b6910fbcd295f61bbe12947fc","checksum":{"type":"MD5","value":"2f6b5f5b6910fbcd295f61bbe12947fc"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H0_is_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17434,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/BA8CR6","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/BA8CR6","filename":"H0_is_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":605,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7ea8-f41d5920d879","rootDataFileId":-1,"md5":"ed8a4670baa331d7d0e09456372f0798","checksum":{"type":"MD5","value":"ed8a4670baa331d7d0e09456372f0798"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H0_ls_B3LYP_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17462,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/A3ZAZY","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/A3ZAZY","filename":"H0_ls_B3LYP_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":607,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d39-073f64f893d4","rootDataFileId":-1,"md5":"c3032fd93ce7eba3d1c78574047dfeb4","checksum":{"type":"MD5","value":"c3032fd93ce7eba3d1c78574047dfeb4"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H0_ls_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17425,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/LA6LQM","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/LA6LQM","filename":"H0_ls_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":603,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7ebd-62a505580c90","rootDataFileId":-1,"md5":"79dd51ba344acb25ec10409f3bd94afc","checksum":{"type":"MD5","value":"79dd51ba344acb25ec10409f3bd94afc"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H0_ls_TDDFT_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_TDDFT","version":1,"datasetVersionId":2251,"dataFile":{"id":17523,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/B97ANT","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/B97ANT","filename":"H0_ls_TDDFT_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":589,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e4d-be86f75e7e84","rootDataFileId":-1,"md5":"5ce095edb09c2ce09f6350bbf2fc74b3","checksum":{"type":"MD5","value":"5ce095edb09c2ce09f6350bbf2fc74b3"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H0_mossbauer.txt","restricted":false,"directoryLabel":"concorda/Mossbauer","version":1,"datasetVersionId":2251,"dataFile":{"id":17443,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/EYJC66","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/EYJC66","filename":"H0_mossbauer.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":20413,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7cf9-0cc72099a3b6","rootDataFileId":-1,"md5":"43a534053a108d5e44aed10e1afcb5db","checksum":{"type":"MD5","value":"43a534053a108d5e44aed10e1afcb5db"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H1.txt","restricted":false,"directoryLabel":"concorda/UV","version":1,"datasetVersionId":2251,"dataFile":{"id":17522,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/3S1PTQ","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/3S1PTQ","filename":"H1.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":11787,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8020-04101e3ff628","rootDataFileId":-1,"md5":"6e67238290dbda0bce5bf574f637ab5a","checksum":{"type":"MD5","value":"6e67238290dbda0bce5bf574f637ab5a"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H1_Mossbauer_metadata.txt","restricted":false,"directoryLabel":"concorda/Mossbauer","version":1,"datasetVersionId":2251,"dataFile":{"id":17432,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/8R8JG4","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/8R8JG4","filename":"H1_Mossbauer_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":402,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d00-fa7562af3992","rootDataFileId":-1,"md5":"dfab367f80886ebde2dccdc354b2e030","checksum":{"type":"MD5","value":"dfab367f80886ebde2dccdc354b2e030"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H1_UV_metadata.txt","restricted":false,"directoryLabel":"concorda/UV","version":1,"datasetVersionId":2251,"dataFile":{"id":17476,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/93NKKQ","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/93NKKQ","filename":"H1_UV_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":389,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8022-b72b10ab7f35","rootDataFileId":-1,"md5":"de3e2ac945240ca487f72ed06c3d00fd","checksum":{"type":"MD5","value":"de3e2ac945240ca487f72ed06c3d00fd"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H1_hs_B3LYP_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17479,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/KAQRUB","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/KAQRUB","filename":"H1_hs_B3LYP_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":607,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d4f-5742c92229e9","rootDataFileId":-1,"md5":"3b2dacdbaae8099687495fd2b44c180d","checksum":{"type":"MD5","value":"3b2dacdbaae8099687495fd2b44c180d"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H1_hs_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17515,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/GDEDYG","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/GDEDYG","filename":"H1_hs_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":603,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7ee5-fb53d78e28c4","rootDataFileId":-1,"md5":"8444f29db353eaf767c42a52a3e90856","checksum":{"type":"MD5","value":"8444f29db353eaf767c42a52a3e90856"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H1_is_B3LYP_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17448,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/RBRKY4","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/RBRKY4","filename":"H1_is_B3LYP_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":607,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d62-e0d1d3ef596e","rootDataFileId":-1,"md5":"4f611a69579614d2fe11f5f85514cf34","checksum":{"type":"MD5","value":"4f611a69579614d2fe11f5f85514cf34"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H1_is_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17532,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/QBMRNV","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/QBMRNV","filename":"H1_is_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":606,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7efb-17275413b22a","rootDataFileId":-1,"md5":"3a7fcfc4b566e5bb7bebf9f332a91a39","checksum":{"type":"MD5","value":"3a7fcfc4b566e5bb7bebf9f332a91a39"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H1_ls_B3LYP_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17490,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/EQ055G","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/EQ055G","filename":"H1_ls_B3LYP_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":606,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d76-56c75406664a","rootDataFileId":-1,"md5":"453eb65ed5b450d77bef568e15d1d6f3","checksum":{"type":"MD5","value":"453eb65ed5b450d77bef568e15d1d6f3"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H1_ls_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17464,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/X6QVJO","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/X6QVJO","filename":"H1_ls_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":605,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f0e-853431fb37e9","rootDataFileId":-1,"md5":"a3756222d81ac26bc8114f33b3350f4b","checksum":{"type":"MD5","value":"a3756222d81ac26bc8114f33b3350f4b"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H1_ls_TDDFT_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_TDDFT","version":1,"datasetVersionId":2251,"dataFile":{"id":17536,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/E00NGH","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/E00NGH","filename":"H1_ls_TDDFT_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":588,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e56-c56d2ae2471a","rootDataFileId":-1,"md5":"49a47354889eb7cae8f595da9d842d7b","checksum":{"type":"MD5","value":"49a47354889eb7cae8f595da9d842d7b"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H1_mossbauer.txt","restricted":false,"directoryLabel":"concorda/Mossbauer","version":1,"datasetVersionId":2251,"dataFile":{"id":17533,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/X4E040","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/X4E040","filename":"H1_mossbauer.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":20312,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7cfe-c6a2ceca65e9","rootDataFileId":-1,"md5":"2bfce12298b0afb7547b114be84c32a8","checksum":{"type":"MD5","value":"2bfce12298b0afb7547b114be84c32a8"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H2.cif","restricted":false,"directoryLabel":"concorda/CV","version":1,"datasetVersionId":2251,"dataFile":{"id":17412,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/EBYHGZ","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/EBYHGZ","filename":"H2.cif","contentType":"chemical/x-cif","friendlyType":"chemical/x-cif","filesize":1213327,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7caa-9ca7572a2fc4","rootDataFileId":-1,"md5":"09ef9684392c38bd06990d7b33399d1d","checksum":{"type":"MD5","value":"09ef9684392c38bd06990d7b33399d1d"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H2.cif","restricted":false,"directoryLabel":"concorda/XRD","version":1,"datasetVersionId":2251,"dataFile":{"id":17416,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/O80VPJ","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/O80VPJ","filename":"H2.cif","contentType":"chemical/x-cif","friendlyType":"chemical/x-cif","filesize":1213327,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8041-a1877aed27b0","rootDataFileId":-1,"md5":"09ef9684392c38bd06990d7b33399d1d","checksum":{"type":"MD5","value":"09ef9684392c38bd06990d7b33399d1d"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H2.txt","restricted":false,"directoryLabel":"concorda/UV","version":1,"datasetVersionId":2251,"dataFile":{"id":17435,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/2U9KP5","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/2U9KP5","filename":"H2.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":11894,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8024-dec240d8a6bb","rootDataFileId":-1,"md5":"8b4e7e20e6cfc986cbf93301a977749b","checksum":{"type":"MD5","value":"8b4e7e20e6cfc986cbf93301a977749b"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H2_Mossbauer_metadata.txt","restricted":false,"directoryLabel":"concorda/Mossbauer","version":1,"datasetVersionId":2251,"dataFile":{"id":17465,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/RPYT99","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/RPYT99","filename":"H2_Mossbauer_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":402,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d06-3b4f4e9c8ebb","rootDataFileId":-1,"md5":"80016a35e2916e8e2fe9dfc66a7f9fbe","checksum":{"type":"MD5","value":"80016a35e2916e8e2fe9dfc66a7f9fbe"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H2_UV_metadata.txt","restricted":false,"directoryLabel":"concorda/UV","version":1,"datasetVersionId":2251,"dataFile":{"id":17558,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/YLWMS1","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/YLWMS1","filename":"H2_UV_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":398,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8027-a11e399317ee","rootDataFileId":-1,"md5":"b05ee6d1beda5e029b6be4c41643424a","checksum":{"type":"MD5","value":"b05ee6d1beda5e029b6be4c41643424a"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H2_XRD_metadata.txt","restricted":false,"directoryLabel":"concorda/CV","version":1,"datasetVersionId":2251,"dataFile":{"id":17506,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/WNGV3C","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/WNGV3C","filename":"H2_XRD_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":392,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7cb2-cb457bbb944d","rootDataFileId":-1,"md5":"50ad386565e52ec71dc8ab0bc36aacf7","checksum":{"type":"MD5","value":"50ad386565e52ec71dc8ab0bc36aacf7"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H2_XRD_metadata.txt","restricted":false,"directoryLabel":"concorda/XRD","version":1,"datasetVersionId":2251,"dataFile":{"id":17499,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/CW1EKU","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/CW1EKU","filename":"H2_XRD_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":392,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8048-1193cc6ca280","rootDataFileId":-1,"md5":"50ad386565e52ec71dc8ab0bc36aacf7","checksum":{"type":"MD5","value":"50ad386565e52ec71dc8ab0bc36aacf7"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H2_hs_B3LYP_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17424,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/EJMAMQ","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/EJMAMQ","filename":"H2_hs_B3LYP_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":607,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d8f-dc79ef27d8a1","rootDataFileId":-1,"md5":"3902e03298ec08ecc5cc507621213b0d","checksum":{"type":"MD5","value":"3902e03298ec08ecc5cc507621213b0d"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H2_hs_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17543,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/NKRZ06","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/NKRZ06","filename":"H2_hs_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":602,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f2c-f5b85ffa566c","rootDataFileId":-1,"md5":"cf90ca9eb5b5e75555ae4e9e949e83d8","checksum":{"type":"MD5","value":"cf90ca9eb5b5e75555ae4e9e949e83d8"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H2_is_B3LYP_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17470,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/XLUBQS","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/XLUBQS","filename":"H2_is_B3LYP_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":607,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d9e-08b6d3a5f859","rootDataFileId":-1,"md5":"1775e4020086febf0726ae678bfd30e1","checksum":{"type":"MD5","value":"1775e4020086febf0726ae678bfd30e1"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H2_is_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17453,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/3ZEIAL","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/3ZEIAL","filename":"H2_is_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":606,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f44-5f6a460f2c69","rootDataFileId":-1,"md5":"2ff02b7bd762f6c64fd85f4e8f28480a","checksum":{"type":"MD5","value":"2ff02b7bd762f6c64fd85f4e8f28480a"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H2_ls_B3LYP_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17445,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/QOM15H","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/QOM15H","filename":"H2_ls_B3LYP_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":607,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7db1-40cc7fde14bc","rootDataFileId":-1,"md5":"6dc7f114d561741e4cf3da50e2f7ac6e","checksum":{"type":"MD5","value":"6dc7f114d561741e4cf3da50e2f7ac6e"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H2_ls_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17555,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/SZV26K","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/SZV26K","filename":"H2_ls_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":604,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f56-c753f34c7fed","rootDataFileId":-1,"md5":"f778cc8d5ff4244ffd0a277348b9620c","checksum":{"type":"MD5","value":"f778cc8d5ff4244ffd0a277348b9620c"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H2_ls_TDDFT_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_TDDFT","version":1,"datasetVersionId":2251,"dataFile":{"id":17446,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/0JNIQQ","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/0JNIQQ","filename":"H2_ls_TDDFT_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":589,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e5f-4e809612c0ee","rootDataFileId":-1,"md5":"e478e4d2cad0d9b561c60de77b8480b9","checksum":{"type":"MD5","value":"e478e4d2cad0d9b561c60de77b8480b9"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"H2_mossbauer.txt","restricted":false,"directoryLabel":"concorda/Mossbauer","version":1,"datasetVersionId":2251,"dataFile":{"id":17478,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/XSEFXR","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/XSEFXR","filename":"H2_mossbauer.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":20307,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d03-5f23a5978181","rootDataFileId":-1,"md5":"62399b498b986028b286d85388470b38","checksum":{"type":"MD5","value":"62399b498b986028b286d85388470b38"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S0.cif","restricted":false,"directoryLabel":"concorda/CV","version":1,"datasetVersionId":2251,"dataFile":{"id":17516,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/N0NB1F","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/N0NB1F","filename":"S0.cif","contentType":"chemical/x-cif","friendlyType":"chemical/x-cif","filesize":1983032,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7cc1-5e63eb8c685e","rootDataFileId":-1,"md5":"e4d1e330f34aebf7696f9e4e454d4768","checksum":{"type":"MD5","value":"e4d1e330f34aebf7696f9e4e454d4768"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S0.cif","restricted":false,"directoryLabel":"concorda/XRD","version":1,"datasetVersionId":2251,"dataFile":{"id":17433,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/SW8PAN","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/SW8PAN","filename":"S0.cif","contentType":"chemical/x-cif","friendlyType":"chemical/x-cif","filesize":1983032,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8056-a1731093ce1f","rootDataFileId":-1,"md5":"e4d1e330f34aebf7696f9e4e454d4768","checksum":{"type":"MD5","value":"e4d1e330f34aebf7696f9e4e454d4768"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S0.txt","restricted":false,"directoryLabel":"concorda/UV","version":1,"datasetVersionId":2251,"dataFile":{"id":17545,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/QKDYNA","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/QKDYNA","filename":"S0.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":11834,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8029-fd6b6b1e95ab","rootDataFileId":-1,"md5":"5f2f9c2e3007022a43ab2a1a22eaa8d7","checksum":{"type":"MD5","value":"5f2f9c2e3007022a43ab2a1a22eaa8d7"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S0_HRMS.pdf","restricted":false,"directoryLabel":"concorda/HRMS","version":1,"datasetVersionId":2251,"dataFile":{"id":17410,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/IY3R0O","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/IY3R0O","filename":"S0_HRMS.pdf","contentType":"application/pdf","friendlyType":"Adobe PDF","filesize":67372,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7ced-ad4e015a4a07","rootDataFileId":-1,"md5":"ac748aaf79ac83a64a6eaf22fbef87e6","checksum":{"type":"MD5","value":"ac748aaf79ac83a64a6eaf22fbef87e6"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S0_HRMS_metadata.txt","restricted":false,"directoryLabel":"concorda/HRMS","version":1,"datasetVersionId":2251,"dataFile":{"id":17494,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/B6FDOC","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/B6FDOC","filename":"S0_HRMS_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":316,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7cef-000efb4c382d","rootDataFileId":-1,"md5":"25d42d569f2e6cfc2cc1ed21f7fc76d0","checksum":{"type":"MD5","value":"25d42d569f2e6cfc2cc1ed21f7fc76d0"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S0_Mossbauer_metadata.txt","restricted":false,"directoryLabel":"concorda/Mossbauer","version":1,"datasetVersionId":2251,"dataFile":{"id":17544,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/R5G05I","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/R5G05I","filename":"S0_Mossbauer_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":402,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d0b-33addbbeabe4","rootDataFileId":-1,"md5":"7ca2220462674d95e4e89276d5052117","checksum":{"type":"MD5","value":"7ca2220462674d95e4e89276d5052117"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S0_UV_metadata.txt","restricted":false,"directoryLabel":"concorda/UV","version":1,"datasetVersionId":2251,"dataFile":{"id":17442,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/GLNOL0","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/GLNOL0","filename":"S0_UV_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":389,"storageIdentifier":"s3-sztaki://concorda:18b3d7e802c-2ec1c0192a30","rootDataFileId":-1,"md5":"0b6d21906094e9d390de00c3be8718d5","checksum":{"type":"MD5","value":"0b6d21906094e9d390de00c3be8718d5"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S0_XRD_metadata.txt","restricted":false,"directoryLabel":"concorda/CV","version":1,"datasetVersionId":2251,"dataFile":{"id":17561,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/OMZA6A","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/OMZA6A","filename":"S0_XRD_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":392,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7ccb-b32d7326a32d","rootDataFileId":-1,"md5":"98fd72bac1422936c77ac8053ed93156","checksum":{"type":"MD5","value":"98fd72bac1422936c77ac8053ed93156"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S0_XRD_metadata.txt","restricted":false,"directoryLabel":"concorda/XRD","version":1,"datasetVersionId":2251,"dataFile":{"id":17458,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/D4L0FU","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/D4L0FU","filename":"S0_XRD_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":392,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8060-864e2dab5413","rootDataFileId":-1,"md5":"98fd72bac1422936c77ac8053ed93156","checksum":{"type":"MD5","value":"98fd72bac1422936c77ac8053ed93156"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S0_hs_B3LYP_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17504,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/DMDYZQ","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/DMDYZQ","filename":"S0_hs_B3LYP_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":605,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7dd6-fa8ff83bf97c","rootDataFileId":-1,"md5":"b826a25eceda1ac88356f23344e749cd","checksum":{"type":"MD5","value":"b826a25eceda1ac88356f23344e749cd"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S0_hs_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17551,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/EPXLD4","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/EPXLD4","filename":"S0_hs_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":606,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f75-e9493aeb8c84","rootDataFileId":-1,"md5":"149f4403e484065541a03e69ee8efff1","checksum":{"type":"MD5","value":"149f4403e484065541a03e69ee8efff1"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S0_is_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17508,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/FM5N2K","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/FM5N2K","filename":"S0_is_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":605,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f83-ca09a9a4e59f","rootDataFileId":-1,"md5":"a9738da8f5692d78bb5f9a31144ff569","checksum":{"type":"MD5","value":"a9738da8f5692d78bb5f9a31144ff569"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S0_ls_B3LYP_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17491,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/XUZSN2","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/XUZSN2","filename":"S0_ls_B3LYP_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":608,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7dea-1386afd58aca","rootDataFileId":-1,"md5":"401a21c3fd7781d1697f85160d04e832","checksum":{"type":"MD5","value":"401a21c3fd7781d1697f85160d04e832"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S0_ls_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17438,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/JDXEU1","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/JDXEU1","filename":"S0_ls_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":603,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f99-3ec4ee3e9371","rootDataFileId":-1,"md5":"ea840e3a1c9d37a1b1192b37ced745ad","checksum":{"type":"MD5","value":"ea840e3a1c9d37a1b1192b37ced745ad"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S0_ls_TDDFT_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_TDDFT","version":1,"datasetVersionId":2251,"dataFile":{"id":17428,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/DJL4RI","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/DJL4RI","filename":"S0_ls_TDDFT_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":588,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e67-5d591c39f1d9","rootDataFileId":-1,"md5":"b83b6cb6ace2d7fa678430ea0b87dee4","checksum":{"type":"MD5","value":"b83b6cb6ace2d7fa678430ea0b87dee4"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S0_mossbauer.txt","restricted":false,"directoryLabel":"concorda/Mossbauer","version":1,"datasetVersionId":2251,"dataFile":{"id":17520,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/FPRUMG","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/FPRUMG","filename":"S0_mossbauer.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":21332,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d08-803367209525","rootDataFileId":-1,"md5":"c8887f69904172373acee5ca1eb19400","checksum":{"type":"MD5","value":"c8887f69904172373acee5ca1eb19400"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S1.txt","restricted":false,"directoryLabel":"concorda/UV","version":1,"datasetVersionId":2251,"dataFile":{"id":17459,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/QPVU5V","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/QPVU5V","filename":"S1.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":11893,"storageIdentifier":"s3-sztaki://concorda:18b3d7e802e-36c19bd46555","rootDataFileId":-1,"md5":"6d325b10178a3a789fe848fc45988e1c","checksum":{"type":"MD5","value":"6d325b10178a3a789fe848fc45988e1c"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S1_Mossbauer_metadata.txt","restricted":false,"directoryLabel":"concorda/Mossbauer","version":1,"datasetVersionId":2251,"dataFile":{"id":17542,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/WUZTUI","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/WUZTUI","filename":"S1_Mossbauer_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":402,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d10-356b866b9c8d","rootDataFileId":-1,"md5":"54a1762ebda9722fcf0b42cf402f6c9d","checksum":{"type":"MD5","value":"54a1762ebda9722fcf0b42cf402f6c9d"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S1_UV_metadata.txt","restricted":false,"directoryLabel":"concorda/UV","version":1,"datasetVersionId":2251,"dataFile":{"id":17422,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/IIXRXB","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/IIXRXB","filename":"S1_UV_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":389,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8031-ed2b9d315b15","rootDataFileId":-1,"md5":"a085e2cd0ee0ea14521e3264fb6d2d1b","checksum":{"type":"MD5","value":"a085e2cd0ee0ea14521e3264fb6d2d1b"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S1_hs_B3LYP_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17521,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/E3AHG9","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/E3AHG9","filename":"S1_hs_B3LYP_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":606,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e02-8ed5f4b892a4","rootDataFileId":-1,"md5":"d19af26514606709007003b888037d89","checksum":{"type":"MD5","value":"d19af26514606709007003b888037d89"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S1_hs_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17429,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/GNBDSW","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/GNBDSW","filename":"S1_hs_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":606,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7fa6-61bc832cdd26","rootDataFileId":-1,"md5":"e44a1fa04fc3cb271f570811312f79d7","checksum":{"type":"MD5","value":"e44a1fa04fc3cb271f570811312f79d7"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S1_is_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17408,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/W0R7NV","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/W0R7NV","filename":"S1_is_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":604,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7fb2-7f34adc9abcd","rootDataFileId":-1,"md5":"52a847ab08dbafec16f174399fcfb9f1","checksum":{"type":"MD5","value":"52a847ab08dbafec16f174399fcfb9f1"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S1_ls_B3LYP_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17559,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/NPBMBB","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/NPBMBB","filename":"S1_ls_B3LYP_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":608,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e16-ac0aff5b5228","rootDataFileId":-1,"md5":"baa7c091550ad838c3e078c9fe998a65","checksum":{"type":"MD5","value":"baa7c091550ad838c3e078c9fe998a65"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S1_ls_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17474,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/J8NGZI","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/J8NGZI","filename":"S1_ls_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":603,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7fc5-a7dcf0caf0e8","rootDataFileId":-1,"md5":"60ecc17d366f9919de03c998061b080b","checksum":{"type":"MD5","value":"60ecc17d366f9919de03c998061b080b"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S1_ls_TDDFT_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_TDDFT","version":1,"datasetVersionId":2251,"dataFile":{"id":17486,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/CRHZZ4","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/CRHZZ4","filename":"S1_ls_TDDFT_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":589,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e70-2a15c4f5133c","rootDataFileId":-1,"md5":"d6de325c142d4443ed4a4126274abe4f","checksum":{"type":"MD5","value":"d6de325c142d4443ed4a4126274abe4f"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S1_mossbauer.txt","restricted":false,"directoryLabel":"concorda/Mossbauer","version":1,"datasetVersionId":2251,"dataFile":{"id":17471,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/EOHAS2","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/EOHAS2","filename":"S1_mossbauer.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":20309,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d0d-409a85b9f11e","rootDataFileId":-1,"md5":"1b94757e214cb08c2bc7237e72caa842","checksum":{"type":"MD5","value":"1b94757e214cb08c2bc7237e72caa842"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S2.cif","restricted":false,"directoryLabel":"concorda/CV","version":1,"datasetVersionId":2251,"dataFile":{"id":17518,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/YKOONY","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/YKOONY","filename":"S2.cif","contentType":"chemical/x-cif","friendlyType":"chemical/x-cif","filesize":1604030,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7cd9-2786aa16842c","rootDataFileId":-1,"md5":"6029a1ee5cb5f79d5fe4feb93e581663","checksum":{"type":"MD5","value":"6029a1ee5cb5f79d5fe4feb93e581663"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S2.cif","restricted":false,"directoryLabel":"concorda/XRD","version":1,"datasetVersionId":2251,"dataFile":{"id":17440,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/AF2HEZ","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/AF2HEZ","filename":"S2.cif","contentType":"chemical/x-cif","friendlyType":"chemical/x-cif","filesize":1604030,"storageIdentifier":"s3-sztaki://concorda:18b3d7e806c-27944f02e774","rootDataFileId":-1,"md5":"6029a1ee5cb5f79d5fe4feb93e581663","checksum":{"type":"MD5","value":"6029a1ee5cb5f79d5fe4feb93e581663"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S2.txt","restricted":false,"directoryLabel":"concorda/UV","version":1,"datasetVersionId":2251,"dataFile":{"id":17418,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/S2NML9","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/S2NML9","filename":"S2.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":11818,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8033-0b5e07b035d6","rootDataFileId":-1,"md5":"ed8fb4281305462cdf03c29271d36baf","checksum":{"type":"MD5","value":"ed8fb4281305462cdf03c29271d36baf"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S2_HRMS.pdf","restricted":false,"directoryLabel":"concorda/HRMS","version":1,"datasetVersionId":2251,"dataFile":{"id":17495,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/DVZUTJ","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/DVZUTJ","filename":"S2_HRMS.pdf","contentType":"application/pdf","friendlyType":"Adobe PDF","filesize":47084,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7cf2-f772af658a30","rootDataFileId":-1,"md5":"7255a2061c7e572c672a26449314aa13","checksum":{"type":"MD5","value":"7255a2061c7e572c672a26449314aa13"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S2_HRMS_metadata.txt","restricted":false,"directoryLabel":"concorda/HRMS","version":1,"datasetVersionId":2251,"dataFile":{"id":17477,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/MRTBIY","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/MRTBIY","filename":"S2_HRMS_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":316,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7cf4-d72b9d41f89e","rootDataFileId":-1,"md5":"d2dd652514a3e4c450860f7d17a23f5c","checksum":{"type":"MD5","value":"d2dd652514a3e4c450860f7d17a23f5c"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S2_Mossbauer_metadata.txt","restricted":false,"directoryLabel":"concorda/Mossbauer","version":1,"datasetVersionId":2251,"dataFile":{"id":17484,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/ETGSKY","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/ETGSKY","filename":"S2_Mossbauer_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":402,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d15-9e8f3b1aec4b","rootDataFileId":-1,"md5":"6b2ec31842a1c08e4fb326f06afc4b1b","checksum":{"type":"MD5","value":"6b2ec31842a1c08e4fb326f06afc4b1b"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S2_UV_metadata.txt","restricted":false,"directoryLabel":"concorda/UV","version":1,"datasetVersionId":2251,"dataFile":{"id":17444,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/QWA1ON","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/QWA1ON","filename":"S2_UV_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":389,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8036-2e9610bb6362","rootDataFileId":-1,"md5":"df5e4182f4411f7c9cb9f8035a0220c5","checksum":{"type":"MD5","value":"df5e4182f4411f7c9cb9f8035a0220c5"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S2_XRD_metadata.txt","restricted":false,"directoryLabel":"concorda/XRD","version":1,"datasetVersionId":2251,"dataFile":{"id":17468,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/KXFRL8","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/KXFRL8","filename":"S2_XRD_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":391,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8073-b2fc867ae9f4","rootDataFileId":-1,"md5":"cc86abe2223506d9604fcef52cecdce3","checksum":{"type":"MD5","value":"cc86abe2223506d9604fcef52cecdce3"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S2_XRD_metadata.txt","restricted":false,"directoryLabel":"concorda/CV","version":1,"datasetVersionId":2251,"dataFile":{"id":17538,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/PIP64L","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/PIP64L","filename":"S2_XRD_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":391,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7ce1-a820de2046ef","rootDataFileId":-1,"md5":"cc86abe2223506d9604fcef52cecdce3","checksum":{"type":"MD5","value":"cc86abe2223506d9604fcef52cecdce3"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S2_hs_B3LYP_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17549,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/WCDFOI","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/WCDFOI","filename":"S2_hs_B3LYP_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":606,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e2f-f54e0f030ccc","rootDataFileId":-1,"md5":"cb6d636f7235e78226b05ddccbf0c718","checksum":{"type":"MD5","value":"cb6d636f7235e78226b05ddccbf0c718"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S2_hs_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17411,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/797WJV","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/797WJV","filename":"S2_hs_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":603,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7fe3-0c56fa848bae","rootDataFileId":-1,"md5":"f382a68b6c46b312b297f06e78ff4d54","checksum":{"type":"MD5","value":"f382a68b6c46b312b297f06e78ff4d54"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S2_is_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17552,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/UO1YKA","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/UO1YKA","filename":"S2_is_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":606,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7ffd-3d392af23cc1","rootDataFileId":-1,"md5":"71a6c76114eb8280040167c1d6f75d26","checksum":{"type":"MD5","value":"71a6c76114eb8280040167c1d6f75d26"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S2_ls_B3LYP_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17461,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/X1GJZY","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/X1GJZY","filename":"S2_ls_B3LYP_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":608,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e44-be2ac946cf46","rootDataFileId":-1,"md5":"eb38da039f991e56f2faf6ccca4390b0","checksum":{"type":"MD5","value":"eb38da039f991e56f2faf6ccca4390b0"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S2_ls_BP86_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17528,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/KWWTD2","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/KWWTD2","filename":"S2_ls_BP86_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":602,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8013-ef272d883540","rootDataFileId":-1,"md5":"c9c50d9dc4297b39118545f9e83f7cf1","checksum":{"type":"MD5","value":"c9c50d9dc4297b39118545f9e83f7cf1"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S2_ls_TDDFT_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_TDDFT","version":1,"datasetVersionId":2251,"dataFile":{"id":17548,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/7QTNQT","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/7QTNQT","filename":"S2_ls_TDDFT_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":588,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e78-6d70c669d2b7","rootDataFileId":-1,"md5":"7b1add642242743438fbf39585efc476","checksum":{"type":"MD5","value":"7b1add642242743438fbf39585efc476"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"S2_mossbauer.txt","restricted":false,"directoryLabel":"concorda/Mossbauer","version":1,"datasetVersionId":2251,"dataFile":{"id":17560,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/MV2X1D","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/MV2X1D","filename":"S2_mossbauer.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":20309,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d12-86924157b522","rootDataFileId":-1,"md5":"285f738c143393850c0634a042135408","checksum":{"type":"MD5","value":"285f738c143393850c0634a042135408"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"generic_metadata.txt","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations","version":1,"datasetVersionId":2251,"dataFile":{"id":17441,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/M9PJZ1","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/M9PJZ1","filename":"generic_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":799,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8016-2814ebdfe31e","rootDataFileId":-1,"md5":"16d347c1d017f17aec17dad7906af7ef","checksum":{"type":"MD5","value":"16d347c1d017f17aec17dad7906af7ef"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"generic_metadata.txt","restricted":false,"directoryLabel":"concorda/HRMS","version":1,"datasetVersionId":2251,"dataFile":{"id":17511,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/RHQJUI","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/RHQJUI","filename":"generic_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":319,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7ce4-02443f2bfd94","rootDataFileId":-1,"md5":"ca31692c244d81c7e6e7b31707deb112","checksum":{"type":"MD5","value":"ca31692c244d81c7e6e7b31707deb112"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"generic_metadata.txt","restricted":false,"directoryLabel":"concorda/Mossbauer","version":1,"datasetVersionId":2251,"dataFile":{"id":17500,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/OUWTQA","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/OUWTQA","filename":"generic_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":458,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7cf6-7847d4e1eb1b","rootDataFileId":-1,"md5":"33f68b6a918ca334b2bb917cfd062bc3","checksum":{"type":"MD5","value":"33f68b6a918ca334b2bb917cfd062bc3"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"generic_metadata.txt","restricted":false,"directoryLabel":"concorda/CV","version":1,"datasetVersionId":2251,"dataFile":{"id":17409,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/NFOXCZ","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/NFOXCZ","filename":"generic_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":621,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7c9c-b43260ce4378","rootDataFileId":-1,"md5":"b74962b2b4caca04ecc8617dc609c174","checksum":{"type":"MD5","value":"b74962b2b4caca04ecc8617dc609c174"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"generic_metadata.txt","restricted":false,"directoryLabel":"concorda/XRD","version":1,"datasetVersionId":2251,"dataFile":{"id":17537,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/QMJC9A","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/QMJC9A","filename":"generic_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":621,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8038-d8d58f78c2f4","rootDataFileId":-1,"md5":"b74962b2b4caca04ecc8617dc609c174","checksum":{"type":"MD5","value":"b74962b2b4caca04ecc8617dc609c174"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"generic_metadata.txt","restricted":false,"directoryLabel":"concorda/UV","version":1,"datasetVersionId":2251,"dataFile":{"id":17524,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/9ACHS5","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/9ACHS5","filename":"generic_metadata.txt","contentType":"text/plain","friendlyType":"Plain Text","filesize":377,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8018-37cb14ffe23b","rootDataFileId":-1,"md5":"8a030d631ed5b5a6b44b155bd784e411","checksum":{"type":"MD5","value":"8a030d631ed5b5a6b44b155bd784e411"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h0_hs_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17457,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/MMC9Z7","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/MMC9Z7","filename":"h0_hs_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1587548,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e85-40d194f00498","rootDataFileId":-1,"md5":"ae7b08b1e8ddec0201fc7e3c1bed540a","checksum":{"type":"MD5","value":"ae7b08b1e8ddec0201fc7e3c1bed540a"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h0_hs_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17431,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/8GQHVS","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/8GQHVS","filename":"h0_hs_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4014,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e8f-4aef658f169e","rootDataFileId":-1,"md5":"0b19b2ec4413cec0ae72b3bbc23247d2","checksum":{"type":"MD5","value":"0b19b2ec4413cec0ae72b3bbc23247d2"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h0_is_b3.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17451,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/TN3HXY","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/TN3HXY","filename":"h0_is_b3.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1031219,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d20-172e88356659","rootDataFileId":-1,"md5":"d8dc69a820075c0d0fb627c750ee1fb5","checksum":{"type":"MD5","value":"d8dc69a820075c0d0fb627c750ee1fb5"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h0_is_b3.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17415,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/KS6GUJ","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/KS6GUJ","filename":"h0_is_b3.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4014,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d27-a1ed74c0c4a1","rootDataFileId":-1,"md5":"7b455ef06a9554c56fd74670301a038c","checksum":{"type":"MD5","value":"7b455ef06a9554c56fd74670301a038c"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h0_is_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17456,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/2BHGKD","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/2BHGKD","filename":"h0_is_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1032481,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e9d-6d01f8a25b6b","rootDataFileId":-1,"md5":"0a05a436e6ed6644d0c5d94025de1df5","checksum":{"type":"MD5","value":"0a05a436e6ed6644d0c5d94025de1df5"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h0_is_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17473,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/QU4M6U","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/QU4M6U","filename":"h0_is_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4014,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7ea4-ff8aced413d7","rootDataFileId":-1,"md5":"0070cba3b59da78003909bd29500142b","checksum":{"type":"MD5","value":"0070cba3b59da78003909bd29500142b"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h0_ls_b3.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17503,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/FNLK8Z","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/FNLK8Z","filename":"h0_ls_b3.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":772694,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d31-16933819d085","rootDataFileId":-1,"md5":"535a6c51efd4c1f2541f829761876933","checksum":{"type":"MD5","value":"535a6c51efd4c1f2541f829761876933"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h0_ls_b3.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17513,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/KUGKBG","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/KUGKBG","filename":"h0_ls_b3.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4013,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d36-2b960749bcb1","rootDataFileId":-1,"md5":"35599b7200dd27d97f49717b99babd64","checksum":{"type":"MD5","value":"35599b7200dd27d97f49717b99babd64"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h0_ls_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17562,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/C83CLR","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/C83CLR","filename":"h0_ls_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":978214,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7eb2-acc7a77b6168","rootDataFileId":-1,"md5":"4ec90723c1467cb1e52893dda9c3b556","checksum":{"type":"MD5","value":"4ec90723c1467cb1e52893dda9c3b556"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h0_ls_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17531,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/23KZMI","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/23KZMI","filename":"h0_ls_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4012,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7eba-e2777faeba87","rootDataFileId":-1,"md5":"0073900c588c6cada6f76dc639cef5c1","checksum":{"type":"MD5","value":"0073900c588c6cada6f76dc639cef5c1"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h0_ls_tddft.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_TDDFT","version":1,"datasetVersionId":2251,"dataFile":{"id":17439,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/9XVIKI","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/9XVIKI","filename":"h0_ls_tddft.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":306835,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e49-7932c9291dbe","rootDataFileId":-1,"md5":"0195c157037b01e0570c5e62975223a3","checksum":{"type":"MD5","value":"0195c157037b01e0570c5e62975223a3"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h1_hs_b3.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17463,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/OUCFYF","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/OUCFYF","filename":"h1_hs_b3.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1331449,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d44-49aa410ce940","rootDataFileId":-1,"md5":"af4fd1e01745105d773169c6a6419fc6","checksum":{"type":"MD5","value":"af4fd1e01745105d773169c6a6419fc6"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h1_hs_b3.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17505,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/FDSVYC","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/FDSVYC","filename":"h1_hs_b3.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4014,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d4c-4e91dba969fb","rootDataFileId":-1,"md5":"13609cca859502c84eeae571c0aeb771","checksum":{"type":"MD5","value":"13609cca859502c84eeae571c0aeb771"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h1_hs_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17426,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/8QVBV6","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/8QVBV6","filename":"h1_hs_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1594955,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7ed8-b9a6eab478d1","rootDataFileId":-1,"md5":"320d511ec4b2cab5e4e1c4572f35c164","checksum":{"type":"MD5","value":"320d511ec4b2cab5e4e1c4572f35c164"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h1_hs_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17564,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/UAWL0Q","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/UAWL0Q","filename":"h1_hs_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4014,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7ee2-675b9e48db9c","rootDataFileId":-1,"md5":"5326db7a01c4aa6caa54eb63bdc8dc46","checksum":{"type":"MD5","value":"5326db7a01c4aa6caa54eb63bdc8dc46"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h1_is_b3.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17554,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/A4MCMK","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/A4MCMK","filename":"h1_is_b3.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1102555,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d59-3ad7a96914eb","rootDataFileId":-1,"md5":"dcca1e074c614e6ad4a55c49beb3bd39","checksum":{"type":"MD5","value":"dcca1e074c614e6ad4a55c49beb3bd39"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h1_is_b3.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17556,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/MMWEKD","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/MMWEKD","filename":"h1_is_b3.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4014,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d60-257edc204cf3","rootDataFileId":-1,"md5":"d5d3499bde6f8a47c35f93b43513b293","checksum":{"type":"MD5","value":"d5d3499bde6f8a47c35f93b43513b293"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h1_is_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17541,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/IZ4PPM","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/IZ4PPM","filename":"h1_is_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1234227,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7ef0-0e0551d715a8","rootDataFileId":-1,"md5":"f013da0f5a8c7d7ab9505915be6c1365","checksum":{"type":"MD5","value":"f013da0f5a8c7d7ab9505915be6c1365"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h1_is_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17546,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/5AEQRD","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/5AEQRD","filename":"h1_is_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4014,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7ef8-85d7f8d08e2c","rootDataFileId":-1,"md5":"e08cfb65023d79c2d62e2d7c2fec8af1","checksum":{"type":"MD5","value":"e08cfb65023d79c2d62e2d7c2fec8af1"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h1_ls_b3.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17553,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/E0OCWY","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/E0OCWY","filename":"h1_ls_b3.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":847200,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d6a-09e45cc335a5","rootDataFileId":-1,"md5":"23c0c2d89d680a0270355127d5020f5a","checksum":{"type":"MD5","value":"23c0c2d89d680a0270355127d5020f5a"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h1_ls_b3.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17419,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/N1JO0U","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/N1JO0U","filename":"h1_ls_b3.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4014,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d72-6facf662317b","rootDataFileId":-1,"md5":"d86a0013818a77396ff7479b8b3e451e","checksum":{"type":"MD5","value":"d86a0013818a77396ff7479b8b3e451e"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h1_ls_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17526,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/VBKO7M","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/VBKO7M","filename":"h1_ls_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":988611,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f04-69e45915b73c","rootDataFileId":-1,"md5":"729d8891d452faba99e65ac603a366f1","checksum":{"type":"MD5","value":"729d8891d452faba99e65ac603a366f1"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h1_ls_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17509,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/ZE3QWD","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/ZE3QWD","filename":"h1_ls_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4014,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f0a-9e0c080d3ff2","rootDataFileId":-1,"md5":"eb1b507acac6ebc7cea49eed87d07263","checksum":{"type":"MD5","value":"eb1b507acac6ebc7cea49eed87d07263"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h1_ls_tddft.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_TDDFT","version":1,"datasetVersionId":2251,"dataFile":{"id":17450,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/FI7EGA","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/FI7EGA","filename":"h1_ls_tddft.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":314174,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e51-dda55fc0208f","rootDataFileId":-1,"md5":"ff9260cf9e4768c0369851dbd9621864","checksum":{"type":"MD5","value":"ff9260cf9e4768c0369851dbd9621864"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h2_hs_b3.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17507,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/GEYGI1","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/GEYGI1","filename":"h2_hs_b3.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1271356,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d83-a973188d374f","rootDataFileId":-1,"md5":"a6a1eeb1a64e3952894d699471cfbb7e","checksum":{"type":"MD5","value":"a6a1eeb1a64e3952894d699471cfbb7e"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h2_hs_b3.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17420,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/BXIPZN","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/BXIPZN","filename":"h2_hs_b3.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4014,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d8c-07d11a7cf657","rootDataFileId":-1,"md5":"a1e899b045ce40d436d10ca487b6f01a","checksum":{"type":"MD5","value":"a1e899b045ce40d436d10ca487b6f01a"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h2_hs_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17447,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/ZZCX9O","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/ZZCX9O","filename":"h2_hs_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1606530,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f1f-3ec89d8182b9","rootDataFileId":-1,"md5":"453fbe5c1620768651913089a939fc05","checksum":{"type":"MD5","value":"453fbe5c1620768651913089a939fc05"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h2_hs_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17421,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/URBF2X","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/URBF2X","filename":"h2_hs_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4014,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f29-3728d43453a0","rootDataFileId":-1,"md5":"8490e01dff7208da474bd7cce880aae5","checksum":{"type":"MD5","value":"8490e01dff7208da474bd7cce880aae5"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h2_is_b3.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17417,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/PXLGEE","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/PXLGEE","filename":"h2_is_b3.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":595984,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d96-2e2c267ba0c3","rootDataFileId":-1,"md5":"d2e88365ece9b3b649ffe8478fdc5d0f","checksum":{"type":"MD5","value":"d2e88365ece9b3b649ffe8478fdc5d0f"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h2_is_b3.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17502,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/0XJXEG","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/0XJXEG","filename":"h2_is_b3.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4014,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7d9b-8001d3d28823","rootDataFileId":-1,"md5":"3fc4bd81580bda85c11b93e54532d37e","checksum":{"type":"MD5","value":"3fc4bd81580bda85c11b93e54532d37e"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h2_is_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17501,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/NMTLPJ","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/NMTLPJ","filename":"h2_is_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1439060,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f39-6c522108bece","rootDataFileId":-1,"md5":"d9ecc45de6453e00fc15ad33d6378161","checksum":{"type":"MD5","value":"d9ecc45de6453e00fc15ad33d6378161"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h2_is_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17525,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/KK09W2","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/KK09W2","filename":"h2_is_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4014,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f42-c8225354589a","rootDataFileId":-1,"md5":"65ec8ecac20bafe09becf9e1ecd4c1de","checksum":{"type":"MD5","value":"65ec8ecac20bafe09becf9e1ecd4c1de"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h2_ls_b3.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17437,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/OLXIBQ","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/OLXIBQ","filename":"h2_ls_b3.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":856417,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7da7-7de6f82f4848","rootDataFileId":-1,"md5":"1f2025f745be31f2caeea0ab22a6e62b","checksum":{"type":"MD5","value":"1f2025f745be31f2caeea0ab22a6e62b"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h2_ls_b3.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17527,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/W1TFJO","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/W1TFJO","filename":"h2_ls_b3.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4014,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7dae-0538d4dd17dd","rootDataFileId":-1,"md5":"3554b15f2c2b619f9f9bd400b4bee8e9","checksum":{"type":"MD5","value":"3554b15f2c2b619f9f9bd400b4bee8e9"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h2_ls_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17512,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/GLLODU","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/GLLODU","filename":"h2_ls_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":996641,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f4d-6f82eb300621","rootDataFileId":-1,"md5":"07f8ea4382231aebd927a1d6001eb144","checksum":{"type":"MD5","value":"07f8ea4382231aebd927a1d6001eb144"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h2_ls_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17452,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/PV5G93","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/PV5G93","filename":"h2_ls_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4014,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f53-546b300f5df4","rootDataFileId":-1,"md5":"844ecc73cc37aa638c86a6e0a69a6dd1","checksum":{"type":"MD5","value":"844ecc73cc37aa638c86a6e0a69a6dd1"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"h2_ls_tddft.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_TDDFT","version":1,"datasetVersionId":2251,"dataFile":{"id":17550,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/Y0GXRI","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/Y0GXRI","filename":"h2_ls_tddft.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":296646,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e5b-4f440946142e","rootDataFileId":-1,"md5":"86c30296b3e1cc9a5364965276ea2bfd","checksum":{"type":"MD5","value":"86c30296b3e1cc9a5364965276ea2bfd"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s0_hs_b3.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17472,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/C7IYEX","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/C7IYEX","filename":"s0_hs_b3.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":2442564,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7dc5-a5ba24fc56f9","rootDataFileId":-1,"md5":"c3272b057cde1eb1e4769f8cf9d69780","checksum":{"type":"MD5","value":"c3272b057cde1eb1e4769f8cf9d69780"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s0_hs_b3.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17510,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/7WOFNF","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/7WOFNF","filename":"s0_hs_b3.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4550,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7dd2-15c3316844bb","rootDataFileId":-1,"md5":"268d724d9ff5076447579ce57227f147","checksum":{"type":"MD5","value":"268d724d9ff5076447579ce57227f147"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s0_hs_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17547,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/7H6LG2","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/7H6LG2","filename":"s0_hs_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":2128977,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f67-1ae6b35876c9","rootDataFileId":-1,"md5":"414a97626ebd0428000f29ef4820ae3b","checksum":{"type":"MD5","value":"414a97626ebd0428000f29ef4820ae3b"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s0_hs_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17449,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/QSFNDR","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/QSFNDR","filename":"s0_hs_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4550,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f72-244ea56e9659","rootDataFileId":-1,"md5":"ad99a0b21d73071411939b427616d5e4","checksum":{"type":"MD5","value":"ad99a0b21d73071411939b427616d5e4"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s0_is_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17475,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/XHAXJY","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/XHAXJY","filename":"s0_is_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":506170,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f7b-c8c8c71538ab","rootDataFileId":-1,"md5":"b3a57fedcc086956d74cc92a5072fe3e","checksum":{"type":"MD5","value":"b3a57fedcc086956d74cc92a5072fe3e"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s0_is_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17493,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/AGVEHR","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/AGVEHR","filename":"s0_is_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4550,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f80-511277b0a886","rootDataFileId":-1,"md5":"31fbbc67f925ce5d0f1ff8f571a02d90","checksum":{"type":"MD5","value":"31fbbc67f925ce5d0f1ff8f571a02d90"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s0_ls_b3.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17436,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/CEC9I7","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/CEC9I7","filename":"s0_ls_b3.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1057872,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7de0-7bfed25d1bfc","rootDataFileId":-1,"md5":"0db94c502c738ad4333b308cd249b739","checksum":{"type":"MD5","value":"0db94c502c738ad4333b308cd249b739"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s0_ls_b3.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17414,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/MZWNFU","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/MZWNFU","filename":"s0_ls_b3.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4549,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7de7-b5c187d33d95","rootDataFileId":-1,"md5":"d5f2c63ec11288b8e7f4ee656ceffbb6","checksum":{"type":"MD5","value":"d5f2c63ec11288b8e7f4ee656ceffbb6"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s0_ls_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17563,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/CDZBYT","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/CDZBYT","filename":"s0_ls_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1138217,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f8e-caf9a35bb1a4","rootDataFileId":-1,"md5":"c77a3781ad447854901dea0ef3547ae3","checksum":{"type":"MD5","value":"c77a3781ad447854901dea0ef3547ae3"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s0_ls_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17480,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/10IT08","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/10IT08","filename":"s0_ls_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4549,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f96-c6c33983b93a","rootDataFileId":-1,"md5":"72d032c831c4fc1aad4429e44a867d33","checksum":{"type":"MD5","value":"72d032c831c4fc1aad4429e44a867d33"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s0_ls_tddft.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_TDDFT","version":1,"datasetVersionId":2251,"dataFile":{"id":17557,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/VD0JTJ","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/VD0JTJ","filename":"s0_ls_tddft.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":339585,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e63-6a2267508a05","rootDataFileId":-1,"md5":"702ed44a5661546c7dc36dadccb31ec6","checksum":{"type":"MD5","value":"702ed44a5661546c7dc36dadccb31ec6"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s1_hs_b3.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17497,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/GISSV4","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/GISSV4","filename":"s1_hs_b3.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1500213,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7df6-b062fcb207fa","rootDataFileId":-1,"md5":"1e3668119e119399788e54ae6067e1e6","checksum":{"type":"MD5","value":"1e3668119e119399788e54ae6067e1e6"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s1_hs_b3.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17454,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/BG32IB","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/BG32IB","filename":"s1_hs_b3.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4550,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7dff-81d7694bd1c4","rootDataFileId":-1,"md5":"acbd37d905c320c0b11391e2e78d61de","checksum":{"type":"MD5","value":"acbd37d905c320c0b11391e2e78d61de"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s1_hs_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17481,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/WDFJ8G","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/WDFJ8G","filename":"s1_hs_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":509459,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7f9e-521876b03a88","rootDataFileId":-1,"md5":"54d6eb44f27c6b5ab73ae17792b81d9a","checksum":{"type":"MD5","value":"54d6eb44f27c6b5ab73ae17792b81d9a"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s1_hs_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17519,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/ILKYCY","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/ILKYCY","filename":"s1_hs_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4550,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7fa3-ace3c2581ea4","rootDataFileId":-1,"md5":"da17ce8d6d80ac8abc700c4cd8e762e2","checksum":{"type":"MD5","value":"da17ce8d6d80ac8abc700c4cd8e762e2"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s1_is_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17530,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/EHLD7R","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/EHLD7R","filename":"s1_is_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":514927,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7fab-8b807675f832","rootDataFileId":-1,"md5":"fdb3aa29d4c4ab3fcccd7ad5f2f293f4","checksum":{"type":"MD5","value":"fdb3aa29d4c4ab3fcccd7ad5f2f293f4"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s1_is_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17517,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/GW1XMA","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/GW1XMA","filename":"s1_is_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4549,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7fb0-950fcc0ae804","rootDataFileId":-1,"md5":"d15e018b54f3c177bd2e72f84e9cb880","checksum":{"type":"MD5","value":"d15e018b54f3c177bd2e72f84e9cb880"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s1_ls_b3.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17423,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/208SCB","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/208SCB","filename":"s1_ls_b3.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1068185,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e0c-8af26a700965","rootDataFileId":-1,"md5":"df9de8a5cc233aa6b622b86841520712","checksum":{"type":"MD5","value":"df9de8a5cc233aa6b622b86841520712"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s1_ls_b3.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17487,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/UJYRFK","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/UJYRFK","filename":"s1_ls_b3.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4549,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e13-d25a638003c3","rootDataFileId":-1,"md5":"7bd03bf09ac11faabf034a998bdb537d","checksum":{"type":"MD5","value":"7bd03bf09ac11faabf034a998bdb537d"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s1_ls_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17467,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/NMKNAD","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/NMKNAD","filename":"s1_ls_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1147858,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7fbc-7864568b9b15","rootDataFileId":-1,"md5":"23f2a29f4cfd51d4307e95b5c6ba92e8","checksum":{"type":"MD5","value":"23f2a29f4cfd51d4307e95b5c6ba92e8"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s1_ls_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17460,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/99O8KH","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/99O8KH","filename":"s1_ls_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4549,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7fc3-c2681e2c1034","rootDataFileId":-1,"md5":"df62e617ba0c444c4e505e0274ef6928","checksum":{"type":"MD5","value":"df62e617ba0c444c4e505e0274ef6928"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s1_ls_tddft.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_TDDFT","version":1,"datasetVersionId":2251,"dataFile":{"id":17529,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/40CWQR","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/40CWQR","filename":"s1_ls_tddft.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":330783,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e6c-91f97b94b90b","rootDataFileId":-1,"md5":"7fa38ea8add841c5bfd6b4c0b4dda96b","checksum":{"type":"MD5","value":"7fa38ea8add841c5bfd6b4c0b4dda96b"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s2_hs_b3.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17540,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/6RPN3N","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/6RPN3N","filename":"s2_hs_b3.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1369113,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e23-0c8219b56bd3","rootDataFileId":-1,"md5":"968ab7ce0b6b2bc830355d0e9dacd58b","checksum":{"type":"MD5","value":"968ab7ce0b6b2bc830355d0e9dacd58b"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s2_hs_b3.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17485,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/JLFJCS","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/JLFJCS","filename":"s2_hs_b3.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4550,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e2c-637a83822fd6","rootDataFileId":-1,"md5":"9f9ba96bda1fbbc33d2c5246cf5204fa","checksum":{"type":"MD5","value":"9f9ba96bda1fbbc33d2c5246cf5204fa"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s2_hs_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17496,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/8FJ1OO","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/8FJ1OO","filename":"s2_hs_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":2103793,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7fd5-766f4bc2c48e","rootDataFileId":-1,"md5":"73278686d876d2f0bfd5bd70be4bdca4","checksum":{"type":"MD5","value":"73278686d876d2f0bfd5bd70be4bdca4"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s2_hs_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17469,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/Z5HBQF","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/Z5HBQF","filename":"s2_hs_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":1386,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7fe0-65bf66d6f3d8","rootDataFileId":-1,"md5":"f53648f7b220b784e1d4bc7d36a31bea","checksum":{"type":"MD5","value":"f53648f7b220b784e1d4bc7d36a31bea"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s2_is_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17489,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/RNUG5I","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/RNUG5I","filename":"s2_is_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1644412,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7ff0-057cef89d205","rootDataFileId":-1,"md5":"e25e1717b65a74c0335f68485be8f78b","checksum":{"type":"MD5","value":"e25e1717b65a74c0335f68485be8f78b"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s2_is_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17427,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/O47XZ1","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/O47XZ1","filename":"s2_is_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4550,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7ffa-adf4faa357ad","rootDataFileId":-1,"md5":"86a44c3ce23d0dcb9c4921861ad528d8","checksum":{"type":"MD5","value":"86a44c3ce23d0dcb9c4921861ad528d8"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s2_ls_b3.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17488,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/JO9JIH","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/JO9JIH","filename":"s2_ls_b3.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1148419,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e39-4e632e49e00e","rootDataFileId":-1,"md5":"f997418a64434a8c781503e593077303","checksum":{"type":"MD5","value":"f997418a64434a8c781503e593077303"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s2_ls_b3.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17514,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/DGLXJF","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/DGLXJF","filename":"s2_ls_b3.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4549,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e42-6cbe1d0d8dec","rootDataFileId":-1,"md5":"1797e7ce9f6b963e4e03ff8e53c0b18e","checksum":{"type":"MD5","value":"1797e7ce9f6b963e4e03ff8e53c0b18e"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s2_ls_bp.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17534,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/GEZ68H","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/GEZ68H","filename":"s2_ls_bp.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":1296631,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8008-84d101a575aa","rootDataFileId":-1,"md5":"a282a24e95a0463184faef7cfdb55b16","checksum":{"type":"MD5","value":"a282a24e95a0463184faef7cfdb55b16"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s2_ls_bp.xyz","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/BP86_opt","version":1,"datasetVersionId":2251,"dataFile":{"id":17482,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/8GJOGC","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/8GJOGC","filename":"s2_ls_bp.xyz","contentType":"chemical/x-xyz","friendlyType":"Co-Ordinate Animation","filesize":4549,"storageIdentifier":"s3-sztaki://concorda:18b3d7e8010-ade3e486ce1b","rootDataFileId":-1,"md5":"92858763275f7eaf21977dfd0ae8209b","checksum":{"type":"MD5","value":"92858763275f7eaf21977dfd0ae8209b"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}},{"label":"s2_ls_tddft.out","restricted":false,"directoryLabel":"concorda/Quantum chemical calculations/B3LYP_TDDFT","version":1,"datasetVersionId":2251,"dataFile":{"id":17539,"persistentId":"hdl:21.15109/CONCORDA/VF4I94/DQP4OO","pidURL":"https://hdl.handle.net/21.15109/CONCORDA/VF4I94/DQP4OO","filename":"s2_ls_tddft.out","contentType":"application/octet-stream","friendlyType":"Unknown","filesize":322828,"storageIdentifier":"s3-sztaki://concorda:18b3d7e7e74-37822285ce03","rootDataFileId":-1,"md5":"6f8150d6689998ed91a7ac4fafaaeac5","checksum":{"type":"MD5","value":"6f8150d6689998ed91a7ac4fafaaeac5"},"tabularData":false,"creationDate":"2023-10-17","publicationDate":"2023-11-08","fileAccessRequest":false}}],"citation":"Papp, Mariann; Keszthelyi, Tamás; Vancza, Andor; Bajnóczi, G. Éva; Kováts, Éva; Németh, Zoltán; Bogdán, Csilla; Bazsó, Gábor; Rozgonyi, Tamás; Vankó, György, 2023, \"Molecular Engineering to Tune Functionality: The Case of Cl-Substituted [Fe(terpy)2]2+\", https://hdl.handle.net/21.15109/CONCORDA/VF4I94, ARP, V1"}}