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dc.contributor.authorPhung, Quan
dc.date.accessioned2026-07-17T07:06:57Z-
dc.date.available2026-07-17T07:06:39.55384Z
dc.date.available2026-07-17T07:06:57Z-
dc.date.created2026-07-17T07:06:39.55384Z
dc.date.issued2026-07-17T07:06:39.55384Z
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/500999-
dc.description.abstractMinimum energy structure of molecular oxygen (O2)
dc.description.sponsorshipBarcelona Supercomputing Center
dc.description.sponsorshipNagoya University
dc.publisherBarcelona Supercomputing Center
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-683-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2026
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.title/Bulk-reactions O2
dc.typedataset
cml.program.nameOrca
cml.program.version6.1.1
cml.program.otherRELEASE
cml.methodDFT
cml.basissetDEF2-TZVP
cml.basissetDEF2/J
cml.multiplicity3
cml.multiplicity3
cml.spintypeUnrestricted
cml.spintypeUnrestricted
cml.charge0
cml.charge0
cml.energy.value-150.32989261785372
cml.energy.value-150.33057050464848
cml.energy.unitsEh
cml.energy.unitsEh
cml.formula.genericO2
cml.formula.genericO2
cml.calculationtypeGeometry optimization Minimum
cml.calculationtypeGeometry optimization
cml.hassolventfalse
cml.hassolventtrue
cml.hasvibrationalfrequenciestrue
cml.hasvibrationalfrequenciesfalse
cml.numberofjobs2
cml.hasmolecularorbitalsfalse
Appears in Collections:nitrido-diiron - DOI: 10.19061/iochem-bd-6-683

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