ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
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.date.accessioned | 2025-05-19T08:53:44Z | - |
| dc.date.available | 2025-06-13T16:08:10Z | - |
| dc.date.created | 2025-05-19T10:53:06.222253+02:00 | |
| dc.date.issued | 2025-05-19T10:53:06.222253+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/449032 | - |
| dc.description.abstract | DLPNO-CCSD(T) anion 12 | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation | Original title: Energetics of Carboxylate-Metal Bonds in Polymetallic Rings DOI: 10.1039/D5CC01911G Journal: J. Chem. Soc., Chem. Commun. | * |
| 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 | /pa dlpno_ccsdt_anion_12 | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.1 | |
| cml.program.other | RELEASE | |
| cml.method | DLPNO-CCSD(T) | |
| cml.basisset | ano-pvqz | |
| cml.basisset | autoaux | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | -1 | |
| cml.energy.value | -417.94020326245555 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C7H5O2 | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| 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/100/449032
Item files in Browse 
HTML5 resume (see conditions inside)