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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Jesus, Jover | |
| dc.date.accessioned | 2025-05-07T15:45:22Z | - |
| dc.date.available | 2025-05-07T17:44:58.668978+02:00 | |
| dc.date.available | 2025-05-07T15:45:22Z | - |
| dc.date.created | 2025-05-07T17:44:58.668978+02:00 | |
| dc.date.issued | 2025-05-07T17:44:58.668978+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/446152 | - |
| dc.description.abstract | CO_2CH3 | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Homogeneous catalysis | |
| dc.subject | fluoroalcohols | |
| dc.subject | ketones | |
| dc.subject | Copper | |
| dc.subject | C-C coupling | |
| dc.title | CO_2CH3 | |
| 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 | -193.240680252 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C3H6O | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Rf_alcohols | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/446152
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