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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Jesus, Jover | |
| dc.date.accessioned | 2025-05-08T09:30:39Z | - |
| dc.date.available | 2025-05-08T11:29:10.243558+02:00 | |
| dc.date.available | 2025-05-08T09:30:39Z | - |
| dc.date.created | 2025-05-08T11:29:10.243558+02:00 | |
| dc.date.issued | 2025-05-08T11:29:10.243558+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/446572 | - |
| dc.description.abstract | TS2 | |
| dc.publisher | Institut de Química Teòrica i Computacional (IQTC-UB) | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /OH_borane/CO_2CH3 TS2 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevB.01 | |
| cml.method | RB3LYP | |
| cml.basisset | TZVP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -3227.51086092 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C34H51CuN2O2 | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Rf_alcohols - DOI: 10.19061/iochem-bd-6-527 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/446572
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