ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Stability and Optical Absorption of a ComprehensiveVirtual Library ofMinimal Eumelanin Oligomer Models
Journal: Angew. Chem. Int. Ed.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Blancafort, Lluís | - |
| dc.coverage.spatial | ES Girona | - |
| dc.date.accessioned | 2021-10-02T16:14:23Z | - |
| dc.date.available | 2021-10-02T16:14:23Z | - |
| dc.date.created | 2021-10-02T18:14:21.735+02:00 | - |
| dc.date.issued | 2021-10-02T18:14:21.735+02:00 | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/2625 | - |
| dc.description | ox3 | - |
| dc.publisher | Universitat de Girona | - |
| dc.publisher | Huaiyin Normal University | - |
| dc.relation | Original title: Stability and Optical Absorption of a ComprehensiveVirtual Library ofMinimal Eumelanin Oligomer Models DOI: 10.1002/anie.202106289 Journal: Angew. Chem. Int. Ed. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-34 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/anie.202106289 | - |
| dc.rights | CC BY 4.0 (c) UdG, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Virtual library | - |
| dc.subject | Optical properties | - |
| dc.subject | Melanine | - |
| dc.subject | Structure-property relationships | - |
| dc.title | /lin/ox3 z_lin_t_24_3_111-111 | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-10-02T16:14:23Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RCAM-B3LYP | en |
| cml.method | TD-FC | en |
| cml.basisset | 6-311G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1023.3371786 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C16H6N2O4 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | dhi_dimers_pub - DOI: 10.19061/iochem-bd-4-34 | |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/2625
Item files in Browse 
HTML5 resume (see conditions inside)