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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Morrow, Emma | |
| dc.date.accessioned | 2026-07-12T02:41:39Z | - |
| dc.date.available | 2026-07-12T02:41:23.655385Z | |
| dc.date.available | 2026-07-12T02:41:39Z | - |
| dc.date.created | 2026-07-12T02:41:23.655385Z | |
| dc.date.issued | 2026-07-12T02:41:23.655385Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/500933 | - |
| dc.description.abstract | TS2 EtOAc carbonate | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /Catalyzed_Nitrene/TS1_Conf1_EtOAc_withCO32- TS2_EtOAc_Carbonate | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | rb3lyp | |
| cml.basisset | GENECP | |
| cml.multiplicity | 1 | |
| cml.spintype | Unrestricted | |
| cml.charge | -2 | |
| cml.energy.value | -2106.76447302 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C22H27NO13Rh2 | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | PTSB_Structures | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/500933
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