ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
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 | 2024-04-10T13:47:59Z | - |
| dc.date.available | 2024-05-17T13:08:27Z | - |
| dc.date.created | 2024-04-10T15:47:54.917+02:00 | - |
| dc.date.issued | 2024-04-10T15:47:54.917+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/319998 | - |
| dc.description | Li@calix[4]pyrrole optimization CAM-B3LYP/ma-TZVP | - |
| 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.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_matzvp | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-04-10T13:47:59Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.3 | en |
| cml.program.other | RELEASE | en |
| cml.method | UKS | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1000.45934463 | 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/100/319998
Item files in Browse 
HTML5 resume (see conditions inside)