1. Barcelona Supercomputing Center
  2. BSC host
  3. Reappraisal of Nat. Commun. 2025, 16, 6124

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dc.contributor.authorBandeira, Nuno
dc.contributor.authorCalhorda, Maria José
dc.contributor.authorVeiros, Luís Filipe
dc.date.accessioned2026-08-10T21:37:15Z-
dc.date.available2026-08-10T21:37:00.055914Z
dc.date.available2026-08-10T21:37:15Z-
dc.date.created2026-08-10T21:37:00.055914Z
dc.date.issued2026-08-10T21:37:00.055914Z
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/502953-
dc.description.abstractS=2 x S=0
dc.description.sponsorshipBarcelona Supercomputing Center
dc.description.sponsorshipFundação para a Ciência e a Tecnologia
dc.publisherBarcelona Supercomputing Center
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-693-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2026
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subject18-electron rule
dc.subjectDFT
dc.subjectMetallocenes
dc.title/1-H+2-H MECP from 1-H to 2-H
dc.typedataset
cml.program.nameOrca
cml.program.version6.1.1
cml.program.otherRELEASE
cml.methodDFT
cml.basissetdef2-TZVP
cml.basissetdef2/J
cml.multiplicity5
cml.spintypeUnrestricted
cml.charge0
cml.energy.value-1975.66367545118374
cml.energy.unitsEh
cml.formula.genericC17H15FeN
cml.calculationtypeSingle point
cml.hassolventfalse
cml.hasvibrationalfrequenciestrue
cml.numberofjobs1
cml.hasmolecularorbitalsfalse
Appears in Collections:Reappraisal of Nat. Commun. 2025, 16, 6124 - DOI: 10.19061/iochem-bd-6-693

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