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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Aragay, Gemma | |
| dc.contributor.author | Ballester, Pablo | |
| dc.date.accessioned | 2026-02-04T08:52:44Z | - |
| dc.date.available | 2026-04-23T06:25:23Z | - |
| dc.date.created | 2026-02-04T09:52:26.418563+01:00 | |
| dc.date.issued | 2026-02-04T09:52:26.418563+01:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/113881 | - |
| dc.description.abstract | TS of product 6a(AE) inside tetra-imine cage - Single point at TZVP | |
| dc.description.sponsorship | Institute of Chemical Research of Catalonia | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-418 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | 1,3-Dipolar cycloaddition | |
| dc.subject | confined reactions | |
| dc.title | TI_TS_6a(AE)_SP AT TZVP | |
| dc.type | dataset | |
| cml.program.name | TURBOMOLE | |
| cml.program.version | 7.8.1 | |
| cml.method | DFT | |
| cml.basisset | def2-TZVP | |
| cml.multiplicity | 1 | |
| cml.charge | -0.000000 | |
| cml.energy.value | -6675.698507315 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C145H111N17O2 | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | [1 + 1] tetra-imine bis-calix[4]pyrrole reactor - DOI: 10.19061/iochem-bd-1-418 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/113881
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