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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.accessioned2026-06-23T02:20:21Z-
dc.date.available2026-06-23T03:27:39Z-
dc.date.created2026-06-23T02:20:11.22741Z
dc.date.issued2026-06-23T02:20:11.22741Z
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/499140-
dc.description.abstractI-TS-cyclooctyne-fo-2.1_tight_redo_stableSP
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/diradicaloids_test_set/cyclooctyne-incomplete/SP I-TS-cyclooctyne-fo-2.1_tight_redo_stableSP
dc.typedataset
cml.program.nameGaussian
cml.program.version16
cml.program.otherES64L-G16RevC.02
cml.methoduwb97xd
cml.basissetDEF2TZVPP
cml.multiplicity1
cml.spintypeUnrestricted
cml.shelltypeopen
cml.charge0
cml.energy.value-545.3337943
cml.energy.unitsEh
cml.formula.genericC14H20
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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