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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.accessioned2026-06-23T02:23:08Z-
dc.date.available2026-06-23T03:28:02Z-
dc.date.created2026-06-23T02:22:55.614863Z
dc.date.issued2026-06-23T02:22:55.614863Z
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/499562-
dc.description.abstractA-TS-SP
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/Gaussian_output_files/Me_radical_test_set/TS-SP A-TS-SP
dc.typedataset
cml.program.nameGaussian
cml.program.version16
cml.program.otherES64L-G16RevA.03
cml.methoduwb97xd
cml.basissetDEF2TZVPP
cml.multiplicity2
cml.spintypeUnrestricted
cml.charge0
cml.energy.value-119.5948545
cml.energy.unitsEh
cml.formula.genericC3H9
cml.calculationtypeSingle point Structure
cml.hassolventfalse
cml.hasvibrationalfrequenciesfalse
cml.numberofjobs1
cml.hasmolecularorbitalsfalse
Appears in Collections:BCB_project - DOI: 10.19061/iochem-bd-6-673

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