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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Cao, Yumeng | |
| dc.date.accessioned | 2026-07-01T03:03:08Z | - |
| dc.date.available | 2026-07-01T03:02:50.945917Z | |
| dc.date.available | 2026-07-01T03:03:08Z | - |
| dc.date.created | 2026-07-01T03:02:50.945917Z | |
| dc.date.issued | 2026-07-01T03:02:50.945917Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/499739 | - |
| dc.description.abstract | Reactant for entry3 with truncated Ru catalyst. | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-677 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry3 reactant | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | b3lyp | |
| cml.basisset | DEF2SVP | |
| cml.multiplicity | 1 | |
| cml.charge | 1 | |
| cml.energy.value | -2837.56235612 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C37H32ClN6O7Ru | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Metal-catalyzed PTSB - DOI: 10.19061/iochem-bd-6-677 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/499739
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