ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mu, Manting | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2022-06-08T11:37:00Z | - |
| dc.date.available | 2024-10-17T22:34:50Z | - |
| dc.date.created | 2022-06-08T13:36:39.265+02:00 | - |
| dc.date.issued | 2022-06-08T13:36:39.265+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216289 | - |
| dc.description | optimises to AB | - |
| dc.publisher | Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK. | - |
| dc.publisher | School of Chemistry, Trinity College Dublin, College Green, Dublin 2, Ireland. | - |
| dc.publisher | CRANN and AMBER Research Centres, College Green, Dublin 2, Ireland. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-141 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /2x2 2x2-2L_AA | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-06-08T11:37:00Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevA.02 | en |
| cml.method | RwB97XD | en |
| cml.basisset | 6-31G(D) 6-31G(D,P) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1231.16773197 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C32H20 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | graphene_clusters - DOI: 10.19061/iochem-bd-6-141 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216289
Item files in Browse 
HTML5 resume (see conditions inside)