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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mu, Manting | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-12-29T19:03:38Z | - |
| dc.date.available | 2024-10-17T22:35:42Z | - |
| dc.date.created | 2023-12-29T20:03:36.034+01:00 | - |
| dc.date.issued | 2023-12-29T20:03:36.034+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/315236 | - |
| dc.description | TS1HH2O-enolH2O optimised in MeCN | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | TS1HH2O-enolH2O | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-12-29T19:03:38Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | UwB97XD | en |
| cml.basisset | SDD 6-31G(D,P) 6-31+G(D,P) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 1 | en |
| cml.energy.value | -1311.34281074 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C20H19N2O4Pd | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | wacker-oxidation - DOI: 10.19061/iochem-bd-6-314 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/315236
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