ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ballester, Pablo | |
| dc.date.accessioned | 2025-08-08T10:10:14Z | - |
| dc.date.available | 2025-09-30T10:51:07Z | - |
| dc.date.created | 2025-08-08T12:09:54.571952+02:00 | |
| dc.date.issued | 2025-08-08T12:09:54.571952+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/101790 | - |
| dc.description.abstract | TS of the axial to equatorial switch of the acid quinoxaline cavitand | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-398 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | TS | |
| dc.type | dataset | |
| cml.program.name | TURBOMOLE | |
| cml.program.version | 7 | |
| cml.method | DFT | |
| cml.basisset | def-SV(P) | |
| cml.multiplicity | 1 | |
| cml.charge | 0.000000 | |
| cml.energy.value | -4139.275243503 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C75H65N9O10 | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | CAVITANDS_INWARDLY_DIRECTED_ACID - DOI: 10.19061/iochem-bd-1-398 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/101790
Item files in Browse 
HTML5 resume (see conditions inside)