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Referenced by:
Manuscript title: In Silico Design and Characterization of a New Molecular Electride: Li@Calix[3]Pyrrole
Journal: Chem. Eur. J.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Skjelstad, Bastian Bjerkem | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2024-01-31T11:50:16Z | - |
dc.date.available | 2024-05-17T13:08:28Z | - |
dc.date.created | 2024-01-31T12:50:13.781+01:00 | - |
dc.date.issued | 2024-01-31T12:50:13.781+01:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/319127 | - |
dc.description | Li@calix[4]pyrrole optimization CAM-B3LYP/aug-cc-pVTZ | - |
dc.publisher | Jilin University | - |
dc.publisher | University of Oxford | - |
dc.publisher | Cooch Behar Panchanan Barma University | - |
dc.relation | Original title: In Silico Design and Characterization of a New Molecular Electride: Li@Calix[3]Pyrrole DOI: 10.1002/chem.202400448 Journal: Chem. Eur. J. | * |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-336 | - |
dc.relation.uri | http://dx.doi.org/10.1002/chem.202400448 | * |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | /Opt C4PLi_opt_augccpvtz | - |
dc.type | dataset | - |
dc.date.updated | 2024-01-31T11:50:16Z | - |
cml.program.name | Orca | en |
cml.program.version | 5.0.3 | en |
cml.program.other | RELEASE | en |
cml.method | UKS | en |
cml.basisset | aug-cc-pVTZ | en |
cml.multiplicity | 2 | en |
cml.spintype | Unrestricted | en |
cml.charge | 0 | en |
cml.energy.value | -1000.44729500 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C20H20LiN4 | en |
cml.calculationtype | Geometry optimization | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | false | en |
cml.numberofjobs | 1 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | li_calix3pyrrole - DOI: 10.19061/iochem-bd-6-336 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/319127