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Manuscript title: First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.0c02753

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DC FieldValueLanguage
dc.contributor.authorCastro, Abril-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2020-11-05T17:10:48Z-
dc.date.available2020-11-05T17:10:48Z-
dc.date.created2020-11-05T18:10:46.375+01:00-
dc.date.issued2020-11-05T18:10:46.375+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/195024-
dc.description2c-PBE-
dc.publisherHylleraas Centre for Quantum Molecular Sciences-
dc.relationOriginal title: First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics DOI: 10.1021/acs.inorgchem.0c02753 Journal: Inorg. Chem.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-69-
dc.relation.urihttp://dx.doi.org/10.1021/acs.inorgchem.0c02753*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlesnap-38-
dc.typedataset-
dc.date.updated2020-11-05T17:10:48Z-
cml.program.nameADFen
cml.program.version2019en
cml.methodPBEen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge2en
cml.formula.genericC42H78Ir6N16O2en
cml.calculationtypeSingle point NMRen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Iridium_polyhydride_complexes - DOI: 10.19061/iochem-bd-6-69

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Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/195024

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