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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Puiggalí I Jou, Jordi | - |
| dc.coverage.spatial | ES Tarragona | - |
| dc.date.accessioned | 2023-11-03T16:15:22Z | - |
| dc.date.available | 2023-12-07T11:52:51Z | - |
| dc.date.created | 2023-11-03T17:15:17.087+01:00 | - |
| dc.date.issued | 2023-11-03T17:15:17.087+01:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/1236 | - |
| dc.description | Transition state where a phenylacetic acid molecule is coordinated to the Zr-cluster while it transfers a proton to the coordinated hydroxyl group which realeases a water molecule | - |
| dc.publisher | Universitat Rovira i Virgili | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-2-64 | - |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | TS_E-F | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-11-03T16:15:21Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RB3LYP | en |
| cml.basisset | LANL2DZ 6-31G(D,P) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -4913.90182952 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C52H63NO34Zr6 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Zr-Cluster_Amide_bond_formation_study - DOI: 10.19061/iochem-bd-2-64 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/1236
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