ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dietrich, Fabian | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-06-07T03:27:45Z | - |
| dc.date.available | 2024-06-07T03:27:45Z | - |
| dc.date.created | 2024-06-07T05:27:43.408691+02:00 | - |
| dc.date.issued | 2024-06-07T05:27:43.408691+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/321333 | - |
| dc.description | UV-spectra of conformers | - |
| dc.publisher | Department of Physics Science, Universidad de La Frontera, Temuco, Chile | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-368 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Lithium Ion Batteries | - |
| dc.subject | Fulgides | - |
| dc.subject | Vanadium pentoxide | - |
| dc.subject | Smart Surfaces | - |
| dc.title | /Conformers_of_2_and_3/Orca 2_Closed_4_UV | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-06-07T03:27:45Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.3 | en |
| cml.program.other | RELEASE | en |
| cml.method | DFT | en |
| cml.basisset | def2-TZVPP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1294.98972768 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C20H12O7 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Fulgides_Smart_Surfaces - DOI: 10.19061/iochem-bd-6-368 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/321333
Item files in Browse 
HTML5 resume (see conditions inside)