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Manuscript title: Straightforward computational determination of energy-transfer kinetics through the application of the Marcus theory
Journal: Chem. Sci.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Solé Daura, Albert | - |
| dc.date.accessioned | 2024-05-02T13:08:06Z | - |
| dc.date.available | 2024-08-02T21:55:26Z | - |
| dc.date.created | 2024-05-02T15:08:04.480033+02:00 | - |
| dc.date.issued | 2024-05-02T15:08:04.480033+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/68820 | - |
| dc.description | Ir-C | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Straightforward computational determination of energy-transfer kinetics through the application of the Marcus theory Journal: Chem. Sci. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-319 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Energy transfer | - |
| dc.subject | Alkenes | - |
| dc.subject | Photocatalysis | - |
| dc.title | Ir-C | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-05-02T13:08:06Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AM64L-G16RevA.03 | en |
| cml.method | RB3LYP | en |
| cml.basisset | LANL2DZ GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1839.07654147 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C33H21F3IrN3 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | EnT-Marcus-alkene-isom - DOI: 10.19061/iochem-bd-1-319 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/68820
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