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Manuscript title: A computational search of the ideal metal fragment for monohapto coordination of dihydrogen
Journal: Aust. J. Chem.
DOI: 10.1071/CH23121
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Morán, Lucía | - |
| dc.date.accessioned | 2023-09-13T13:19:38Z | - |
| dc.date.available | 2023-09-13T13:24:44Z | - |
| dc.date.created | 2023-09-13T15:19:36.692+02:00 | - |
| dc.date.issued | 2023-09-13T15:19:36.692+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/65341 | - |
| dc.description | h2_eta1_pdhph32_vacuum | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: A computational search of the ideal metal fragment for monohapto coordination of dihydrogen DOI: 10.1071/CH23121 Journal: Aust. J. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-290 | - |
| dc.relation.uri | http://dx.doi.org/10.1071/CH23121 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Transition metals | - |
| dc.subject | Density functional calculations | - |
| dc.subject | chemical thermodynamics and energetics | - |
| dc.subject | Hydrogen | - |
| dc.subject | Hapticity | - |
| dc.subject | Bond energy | - |
| dc.subject | Descriptors | - |
| dc.title | h2_eta1_pdhph32_vacuum | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-09-13T13:19:38Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | 6-31+G* SDD GENECP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 1 | en |
| cml.energy.value | -815.794580179 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H9P2Pd | en |
| cml.calculationtype | Geometry optimization Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | n1-H2_HiddenDescriptors - DOI: 10.19061/iochem-bd-1-290 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/65341
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