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Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Maza Quiroga, Ricardo José | - |
| dc.coverage.spatial | ES Tarragona Tarragona | - |
| dc.date.accessioned | 2021-10-14T13:45:47Z | - |
| dc.date.available | 2021-10-14T13:45:47Z | - |
| dc.date.created | 2021-10-14T15:45:45.917+02:00 | - |
| dc.date.issued | 2021-10-14T15:45:45.917+02:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/1038 | - |
| dc.description | A-iPrOH | - |
| dc.publisher | Universitat Rovira i Virgili | - |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Computational chemistry | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | Boron | - |
| dc.title | /STEP-A/iPrOH A-iPrOH | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-10-14T13:45:47Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RwB97XD | en |
| cml.basisset | 6-31G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -1 | en |
| cml.energy.value | -937.544014324 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C13H27B2O5 | 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: | Transborylation_reaction_of_alkenylboranes - DOI: 10.19061/iochem-bd-2-57 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/1038
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