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Manuscript title: A Molecular Engineering Approach to Conformationally Regulated Conductance Dualism in a Molecular Junction
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bro-Jørgensen, William | - |
| dc.date.accessioned | 2024-06-26T13:00:52Z | - |
| dc.date.available | 2024-06-26T13:00:52Z | - |
| dc.date.created | 2024-06-26T13:00:45.334805Z | - |
| dc.date.issued | 2024-06-26T13:00:45.334805Z | - |
| dc.identifier.uri | https://iochembd.chem.ku.dk/browse/handle/100/158 | - |
| dc.description | Gas-phase optimization of A_BiPh in trans configuration | - |
| dc.publisher | NNF Quantum Computing Programme, Niels Bohr Institute, University of Copenhagen | - |
| dc.publisher | Department of Chemistry, University of Copenhagen | - |
| dc.publisher | Department of Chemistry, University of Konstanz | - |
| dc.relation | Original title: A Molecular Engineering Approach to Conformationally Regulated Conductance Dualism in a Molecular Junction | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-9-8 | - |
| dc.rights | CC BY 4.0 (c) University of Copenhagen, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | single molecule | - |
| dc.subject | molecular electronics | - |
| dc.subject | organic synthesis | - |
| dc.title | /gaussian_without_au A_BiPh_trans | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-06-26T13:00:51Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RPBE1PBE | en |
| cml.basisset | 6-31G(D) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -2449.70917424 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C40H36N2S2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | conformational_dualism - DOI: 10.19061/iochem-bd-9-8 | |
Please use this identifier to cite or link to this item:
https://iochembd.chem.ku.dk/browse/handle/100/158
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