ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Curti, Mariano | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-02-07T13:37:03Z | - |
| dc.date.available | 2024-06-12T08:13:48Z | - |
| dc.date.created | 2024-02-07T14:37:01.032+01:00 | - |
| dc.date.issued | 2024-02-07T14:37:01.032+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/319198 | - |
| dc.description | Excited stated calculation for DPR4, low energy structure #32 | - |
| dc.publisher | Institut Català d'Investigació Química (ICIQ) | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-339 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | DPR4_low_32 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-02-07T13:37:03Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RCAM-B3LYP | en |
| cml.method | TD-FC | en |
| cml.basisset | 6-31G(D) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -3316.6338689 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C55H87N9O9 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Secondary_structures_discovery - DOI: 10.19061/iochem-bd-6-339 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/319198
Item files in Browse 
HTML5 resume (see conditions inside)