Full metadata record
DC FieldValueLanguage
cml.program.nameMolcasen
cml.program.versionv8.0.14-09-21en
cml.methodCASSCFen
cml.methodCASPT2en
cml.basissetANO-RCCen
cml.multiplicity6en
cml.charge2en
cml.formula.genericNpS2en
cml.calculationtypeSingle pointen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesS1S[Np]1en
dc.contributor.authorBandeira, Nuno-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-02-28T11:55:44Z-
dc.date.accessioned2019-05-04T08:45:32Z-
dc.date.available2017-04-07T08:23:01Z-
dc.date.available2019-05-04T08:45:32Z-
dc.date.created2017-02-28T12:55:43.394+01:00-
dc.date.issued2017-02-28T12:55:43.394+01:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/284-
dc.descriptionEta2-NpS2(2+)_CAS(13,13)PT2_single_point-
dc.publisherCentro de Ciências e Tecnologias Nucleares, Instituto Superior Técnico, Universidade de Lisboa, 2695-066 Bobadela LRS, Portugal;-
dc.publisherInstitute of Chemical Research of Catalonia;-
dc.relationOriginal title: Synthesis, structure and bonding of actinide disulphide dications in the gas phase DOI: 10.1039/c7cp01446e Journal: PCCP*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-30-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectCASPT2-
dc.subjectActinides-
dc.subjectMulti-configurational calculations-
dc.subjectThioactinyls-
dc.title/NpS2(2+)/S=5_2 Eta2-NpS2(2+)_CAS(13,13)PT2_single_point-
dc.typedataset-
dc.date.updated2017-02-28T11:55:44Z-
Appears in Collections:AnS2(2+)_cations

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Manuscript title: Synthesis, structure and bonding of actinide disulphide dications in the gas phase

Journal: PCCP

DOI: 10.1039/c7cp01446e



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/284

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