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Manuscript title: Link between Spin−Orbit Relativity and Magnetically Induced Current Densities in Heavy-Atom Hydrides: trans-Ligand Influence

DOI: 10.1021/jacsau.6c00346

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dc.contributor.authorKomorovsky, Stanislav
dc.contributor.authorAsher, James R
dc.contributor.authorMarek, Radek
dc.contributor.authorBerger, Raphael J F
dc.contributor.authorBlasco Santana, Daniel
dc.contributor.authorNovotny, Jan
dc.date.accessioned2026-05-14T10:05:31Z-
dc.date.available2026-05-14T10:05:15.208362Z
dc.date.available2026-05-14T10:05:31Z-
dc.date.created2026-05-14T10:05:15.208362Z
dc.date.issued2026-05-14T10:05:15.208362Z
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/494450-
dc.description.abstractAMS geometry optimization at the SR-ZORA/PBE0/QZ4P/TZ2P level + ReSpect calculations at the 4c-DKS/PBE0/dyall-vqz/upcS-3 level of NMR shifts and MICD strength
dc.description.sponsorshipCzech Science Foundation
dc.description.sponsorshipVedecká grantová agentúra
dc.description.sponsorshipEuropean Regional Development Fund
dc.description.sponsorshipBarcelona Supercomputing Center
dc.description.sponsorshipSlovak Research and Development Agency
dc.publisherBarcelona Supercomputing Center
dc.relationOriginal title: Link between Spin−Orbit Relativity and Magnetically Induced Current Densities in Heavy-Atom Hydrides: trans-Ligand Influence DOI: 10.1021/jacsau.6c00346*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-656-
dc.relation.urihttp://dx.doi.org/10.1021/jacsau.6c00346*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2026
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectHydride ligands
dc.subjectSpin-orbit coupling
dc.subjectRelativistic effects
dc.subjectNMR spectroscopy
dc.subjectMagnetic properties
dc.titlemolecule2c
dc.typedataset
cml.program.nameAMS
cml.program.version2024.102
cml.program.otherr122055
cml.methodPBE0 == Not Default ==
cml.multiplicity1
cml.spintypeRestricted
cml.charge0
cml.energy.value-89.607830
cml.energy.unitseV
cml.formula.genericC6H6Hg
cml.calculationtypeGeometry optimization NMR
cml.hassolventfalse
cml.hasvibrationalfrequenciesfalse
cml.numberofjobs1
cml.hasmolecularorbitalsfalse
Appears in Collections:somicd-tli - DOI: 10.19061/iochem-bd-6-656

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