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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Curti, Mariano | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-02-20T16:15:15Z | - |
| dc.date.available | 2023-07-28T08:40:03Z | - |
| dc.date.created | 2023-02-20T17:15:13.161+01:00 | - |
| dc.date.issued | 2023-02-20T17:15:13.161+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/275733 | - |
| dc.description | EET calculation for SP2, from crystal structure | - |
| dc.publisher | Institut Català d'Investigació Química | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-268 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Artificial Photosynthesis | - |
| dc.subject | Molecular dynamics | - |
| dc.subject | Excitonic interactions | - |
| dc.subject | Circular dichroism | - |
| dc.subject | Protein design | - |
| dc.title | SP2_crystal_EET | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-02-20T16:15:15Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | RCAM-B3LYP | en |
| cml.method | TD-FC | en |
| cml.basisset | 6-31G(D) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -2 | en |
| cml.energy.value | -2148.0089105 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C70H66Mg2N8O10 | en |
| cml.calculationtype | Excitation energy transfer | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Chromophore_dimers_via_designed_proteins - DOI: 10.19061/iochem-bd-6-268 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/275733
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