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Manuscript title: Quantification of the Helicality of Helical Molecular Orbitals
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bro-Jørgensen, William | - |
| dc.date.accessioned | 2021-08-06T19:21:22Z | - |
| dc.date.available | 2021-08-25T09:32:54Z | - |
| dc.date.created | 2021-08-06T19:21:21.151Z | - |
| dc.date.issued | 2021-08-06T19:21:21.151Z | - |
| dc.identifier.uri | https://os152.hpc.ku.dk/browse/handle/100/50 | - |
| dc.description | Geometry optimization of the metallacumulene with wb97X-D and cc-pVTZ on C, H and P; SDD on Ru | - |
| dc.publisher | Department of Chemistry at UCPH | - |
| dc.relation | Original title: Quantification of the Helicality of Helical Molecular Orbitals | * |
| dc.rights | CC BY 4.0 (c) Department of Chemistry at UCPH, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | metallacumulene_wb97xd | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-08-06T19:21:22Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RwB97XD | en |
| cml.basisset | CC-PVTZ SDD GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 2 | en |
| cml.energy.value | -2199.30438693 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C19H26P4Ru | 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: | quantifying_helicality | |
Please use this identifier to cite or link to this item:
https://iochembd.chem.ku.dk/browse/handle/100/50
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