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Referenced by:
Manuscript title: Overcrowded Triply Fused Carbo[7]helicene
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.3c05415
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Artigas Ruf, Albert | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-01-30T12:27:18Z | - |
| dc.date.available | 2023-09-20T17:00:34Z | - |
| dc.date.created | 2023-01-30T13:27:15.381+01:00 | - |
| dc.date.issued | 2023-01-30T13:27:15.381+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/271261 | - |
| dc.description | ni_picyne_3_int_1_spe | - |
| dc.publisher | Aix Marseille University | - |
| dc.relation | Original title: Overcrowded Triply Fused Carbo[7]helicene DOI: 10.1021/jacs.3c05415 Journal: J. Am. Chem. Soc. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-208 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/jacs.3c05415 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | ni_picyne_3_int_1_spe | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-01-30T12:27:17Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RwB97XD | en |
| cml.basisset | DEF2TZVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -4045.0979515 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C66H36Ni | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | t7h_def - DOI: 10.19061/iochem-bd-6-208 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/271261
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