# Investigation File generated for Scientific Data with Investigation File Authoring Tool version 0.1.0 on 21/06/2019 - This metadata file is CC0
ONTOLOGY SOURCE REFERENCE
Term Source Name	ERO	CHEBI	BAO
Term Source File	http://data.bioontology.org/ontologies/ERO	http://data.bioontology.org/ontologies/CHEBI	http://data.bioontology.org/ontologies/BAO
Term Source Version	2013-08-02	153	2.0
Term Source Description	Eagle-I Research Resource Ontology	Chemical Entities of Biological Interest Ontology	BioAssay Ontology
INVESTIGATION
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INVESTIGATION CONTACTS
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STUDY
Study Identifier	10.1038/s41597-019-0121-7
Study Title	Energy refinement and analysis of structures in the QM9 database via a highly accurate quantum chemical method
Study Submission Date	10/01/2019
Study Public Release Date	03/07/2019
Study Description	https://www.nature.com/articles/s41597-019-0121-7
Study File Name	s_Choi800A_study.txt
Comment[Subject Keywords]	""
Comment[Manuscript Licence]	CC BY-4.0
Comment[Experimental Metadata Licence]	CC0
Comment[Supplementary Information File Name]
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Comment[Supplementary Information File URL]
Comment[Data Repository]	figshare
Comment[Data Record Accession]	doi:10.6084/m9.figshare.c.4351631
Comment[Data Record URI]	https://doi.org/10.6084/m9.figshare.c.4351631
STUDY DESIGN DESCRIPTORS
Study Design Type	chemical structure classification objective	chemical reaction data analysis objective	modeling and simulation objective
Study Design Type Term Accession Number	ERO:0100239	ERO:0100151	ERO:0100102
Study Design Type Term Source REF	ERO	ERO	ERO
STUDY PUBLICATIONS
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STUDY FACTORS
Study Factor Name	atom
Study Factor Type	atom
Study Factor Type Term Accession Number	CHEBI:33250
Study Factor Type Term Source REF	CHEBI
STUDY ASSAYS
Study Assay Measurement Type	chemical structure analysis
Study Assay Measurement Type Term Accession Number	ERO:0100238
Study Assay Measurement Type Term Source REF	ERO
Study Assay Technology Type	ab initio quantum chemistry computational method
Study Assay Technology Type Term Accession Number	BAO:0002318
Study Assay Technology Type Term Source REF	BAO
Study Assay Technology Platform	""
Study Assay File Name	a_Choi800A_assay.txt
STUDY PROTOCOLS
Study Protocol Name	code preparation	ab initio calculations
Study Protocol Type	preparation method	ab initio quantum chemistry computational method
Study Protocol Type Term Accession Number	BAO:0002014	BAO:0002318
Study Protocol Type Term Source REF	BAO	BAO
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Study Protocol Components Type Term Accession Number	""	""
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STUDY CONTACTS
Study Person Last Name	Kim	Park	Choi
Study Person First Name	Hyungjun	Ji Young	Sunghwan
Study Person Mid Initials
Study Person Email	""	""	sunghwanchoi@kisti.re.kr
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Study Person Address
Study Person Affiliation	Department of Chemistry, Incheon National University, 119 Academy-ro, Yeonsu-gu, Incheon, 22012, Republic of Korea	Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), 291 Daehak-ro, Yuseong-gu, Daejeon, 34141, Republic of Korea	National Institute of Supercomputing and Network, Korea Institute of Science and Technology Information, Daejeon, 34141, Republic of Korea
Study Person Roles
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Comment[Study Person ORCID]	0000-0002-7204-3718	0000-0001-8115-4498	0000-0002-4330-7710
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