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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Li, Yingzi | |
| dc.date.accessioned | 2026-02-05T15:37:08Z | - |
| dc.date.available | 2026-02-05T16:37:01.896423+01:00 | |
| dc.date.available | 2026-02-05T15:37:08Z | - |
| dc.date.created | 2026-02-05T16:37:01.896423+01:00 | |
| dc.date.issued | 2026-02-05T16:37:01.896423+01:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/114348 | - |
| dc.description.abstract | opt | |
| 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-1-419 | - |
| 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.title | ts6 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | AM64L-G16RevA.03 | |
| cml.method | RB3LYP | |
| cml.basisset | GENECP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -2648.73225495 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C40H55NO3P2Pd | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Catalytic Scaffold-Hopping of Macrocycles via Photoinduced Ring - DOI: 10.19061/iochem-bd-1-419 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/114348
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