Referenced by:
Manuscript title: Chemical evidence of the stability of praseodymium(V) in gas-phase oxide nitrate complexes
Journal: Chem. Commun.
DOI: 10.1039/C9CC08006F
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Bandeira, Nuno | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2019-09-10T14:37:59Z | - |
dc.date.available | 2019-11-04T14:44:06Z | - |
dc.date.created | 2019-09-10T16:37:56.853+02:00 | - |
dc.date.issued | 2019-09-10T16:37:56.853+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/193885 | - |
dc.description | di-hydroxo S=3/2 | - |
dc.publisher | Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA. | - |
dc.publisher | BioISI, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa, Portugal. | - |
dc.publisher | Centro de Ciências e Tecnologias Nucleares and Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, 2695-066 Bobadela LRS, Portugal. | - |
dc.relation | Original title: Chemical evidence of the stability of praseodymium(V) in gas-phase oxide nitrate complexes DOI: 10.1039/C9CC08006F Journal: Chem. Commun. | * |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2019 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Lanthanides | - |
dc.subject | Nitrates | - |
dc.subject | Gas-phase reactions | - |
dc.subject | Oxides | - |
dc.subject | MP2 | - |
dc.title | cis_NdO(OH)2(NO3)2 | - |
dc.type | dataset | - |
dc.date.updated | 2019-09-10T14:37:59Z | - |
cml.program.name | Orca | en |
cml.program.version | 4.0.1.2 | en |
cml.program.other | RELEASE | en |
cml.method | RI-MP2 | en |
cml.method | mp2 | en |
cml.basisset | AutoAux | en |
cml.basisset | SARC-ZORA-TZVPP | en |
cml.basisset | ZORA-def2-TZVP | en |
cml.multiplicity | 4 | en |
cml.spintype | Unrestricted | en |
cml.charge | -1 | en |
cml.energy.value | -10593.75203877 | en |
cml.energy.units | Eh | en |
cml.formula.generic | H2N2NdO9 | en |
cml.calculationtype | Geometry optimization | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | false | en |
cml.numberofjobs | 1 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Cerium,Praseodymium,Neodymium - DOI: 10.19061/iochem-bd-6-19 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/193885