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Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Sanjosé-Orduna, Jesus | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-08-09T09:47:27Z | - |
| dc.date.available | 2022-08-09T09:47:27Z | - |
| dc.date.created | 2022-08-09T11:47:24.548+02:00 | - |
| dc.date.issued | 2022-08-09T11:47:24.548+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216867 | - |
| dc.description | TS HAT Cy1 with BP1_star, BS1 | - |
| dc.publisher | University of Amsterdam | - |
| dc.publisher | Van't Hoff Institute for Molecular Sciences (HIMS) | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-156 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Photochemistry | - |
| dc.subject | Alkylation | - |
| dc.subject | C-H activation | - |
| dc.subject | Nitrogen heterocycles | - |
| dc.subject | Minisci reaction | - |
| dc.title | TS1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-08-09T09:47:27Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | UwB97XD | en |
| cml.basisset | 6-31+G(D,P) | en |
| cml.multiplicity | 3 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -812.193317023 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C19H22O | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | MinisciBP1 - DOI: 10.19061/iochem-bd-6-156 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216867
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