Referenced by:
Manuscript title: In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives
Journal: J. Phys. Org. Chem.
DOI: 10.1002/poc.4447
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Escayola, Silvia | - |
dc.coverage.spatial | ES Girona | - |
dc.date.accessioned | 2022-08-17T11:00:27Z | - |
dc.date.available | 2022-08-17T11:00:27Z | - |
dc.date.created | 2022-08-17T13:00:24.844+02:00 | - |
dc.date.issued | 2022-08-17T13:00:24.844+02:00 | - |
dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/3727 | - |
dc.description | singlet C7Br7+3 at BLYP/6-311+G(d,p) level of theory | - |
dc.publisher | Uppsala University | - |
dc.publisher | Universitat de Girona | - |
dc.publisher | Donostia International Physics Center | - |
dc.relation | Original title: In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives DOI: 10.1002/poc.4447 Journal: J. Phys. Org. Chem. | * |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-43 | - |
dc.relation.uri | http://dx.doi.org/10.1002/poc.4447 | * |
dc.rights | CC BY 4.0 (c) UdG, 2022 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Aromaticity | - |
dc.subject | Halogens | - |
dc.title | s_C7Br7+3_BLYP | - |
dc.type | dataset | - |
dc.date.updated | 2022-08-17T11:00:27Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | ES64L-G16RevA.03 | en |
cml.method | RBLYP | en |
cml.basisset | 6-311+G(D,P) | en |
cml.multiplicity | 1 | en |
cml.spintype | Restricted | en |
cml.shelltype | Closed | en |
cml.charge | 3 | en |
cml.energy.value | -18284.3982333 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C7Br7 | 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: | Double_Aromaticity - DOI: 10.19061/iochem-bd-4-43 |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/3727