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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Solé-Daura, Albert | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2022-03-18T17:30:29Z | - |
| dc.date.available | 2022-05-28T10:45:58Z | - |
| dc.date.created | 2022-03-18T18:30:26.711+01:00 | - |
| dc.date.issued | 2022-03-18T18:30:26.711+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/215553 | - |
| dc.description | Non-covalent adduct between 3 and HTEOA+ that precedes TS3-4a | - |
| dc.publisher | Collège de France | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-128 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | adduct_3-HTEOA | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-03-18T17:30:29Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | LANL2DZ 6-31G(D,P) GENECP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 1 | en |
| cml.energy.value | -1890.26200906 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C28H39N3O7Rh | 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: | POM-RhCp_-UiO67 - DOI: 10.19061/iochem-bd-6-128 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/215553
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