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dc.contributor.authorHouk, Kendall N
dc.contributor.authorWang, Zuwei
dc.contributor.authorShao, Huiling
dc.contributor.authorWong, Audrey
dc.contributor.authorGarg, Neil K
dc.date.accessioned2026-06-23T02:20:28Z-
dc.date.available2026-06-23T03:27:40Z-
dc.date.created2026-06-23T02:20:10.213578Z
dc.date.issued2026-06-23T02:20:10.213578Z
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/499161-
dc.description.abstractK
dc.description.sponsorshipBarcelona Supercomputing Center
dc.description.sponsorshipDepartment of Chemistry and Biochemistry, University of California, Los Angeles
dc.description.sponsorshipSchool of Chemistry, Chemical Engineering and Biotechnology, Nanyang Technological University
dc.description.sponsorshipNational Science Foundation
dc.publisherBarcelona Supercomputing Center
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-673-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2026
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.title/CASSCF_output_files/CASSCF-test-set-ground K
dc.typedataset
cml.program.nameMolcas
cml.program.version22.06
cml.methodCASSCF
cml.methodCASPT2
cml.basissetAUG-CC-PVDZ
cml.multiplicity1
cml.charge0
cml.formula.genericC7H10
cml.calculationtypeSingle point
cml.hassolventfalse
cml.hasvibrationalfrequenciesfalse
cml.numberofjobs1
cml.hasmolecularorbitalsfalse
Appears in Collections:BCB_project - DOI: 10.19061/iochem-bd-6-673

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