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Manuscript title: Energetics of Carboxylate-Metal Bonds in Polymetallic Rings
Journal: J. Chem. Soc., Chem. Commun.
DOI: 10.1039/D5CC01911G
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Renningholtz, Tim | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2025-03-27T16:23:40Z | - |
| dc.date.available | 2025-06-13T16:08:12Z | - |
| dc.date.created | 2025-03-27T17:23:38.530433+01:00 | - |
| dc.date.issued | 2025-03-27T17:23:38.530433+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/427810 | - |
| dc.description | Optimization and Frequency for anion 2 | - |
| dc.publisher | The University of Manchester | - |
| dc.relation | Original title: Energetics of Carboxylate-Metal Bonds in Polymetallic Rings DOI: 10.1039/D5CC01911G Journal: J. Chem. Soc., Chem. Commun. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-515 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D5CC01911G | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | opt_freq_anion_2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-03-27T16:23:40Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 6.0.1 | en |
| cml.program.other | RELEASE | en |
| cml.method | DFT | en |
| cml.basisset | def2-tzvpd | en |
| cml.multiplicity | 1 | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.spintype | Restricted | en |
| cml.charge | -1 | en |
| cml.charge | -1 | en |
| cml.energy.value | -346.78360370214318 | en |
| cml.energy.value | -346.80929337600543 | en |
| cml.energy.units | Eh | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C5H9O2 | en |
| cml.formula.generic | C5H9O2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | true | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Energetics of Carboxylate-Metal Bonds in Polymetallic Rings - DOI: 10.19061/iochem-bd-6-515 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/427810
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