Code snippets
Referenced by:
Manuscript title: Supramolecular Coronation of Platinum(II) Complexes by Macrocycles: Structure, Relativistic Density Functional Theory Calculations, and Biological Effects
Journal: Inorg. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Castro, Abril C. | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-08-02T14:42:35Z | - |
| dc.date.available | 2021-11-02T12:39:01Z | - |
| dc.date.created | 2021-08-02T16:42:32.72+02:00 | - |
| dc.date.issued | 2021-08-02T16:42:32.72+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/198160 | - |
| dc.description | opt | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation | Original title: Supramolecular Coronation of Platinum(II) Complexes by Macrocycles: Structure, Relativistic Density Functional Theory Calculations, and Biological Effects Journal: Inorg. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-98 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | 1a_aq | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-08-02T14:42:35Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2019 | en |
| cml.method | PBE | en |
| cml.basisset | TZ2P | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 2 | en |
| cml.energy.value | -8.01945951 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C10H25N3OPt | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Supramolecular Coronation of Platinum(II) Complexes by Macrocycles: Structure, Relativistic Density Functional Theory Calculations, and Biological Effects - DOI: 10.19061/iochem-bd-6-98 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/198160
Item files in Browse 
HTML5 resume (see conditions inside)