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| File | |
|---|---|
| Au40MET24-1.input | Download |
| Au40MET24-2.input | Download |
| Au40MET24-3.input | Download |
| Au40MET24-4.input | Download |
| Au40MET24-5.input | Download |
| Au40MET24-6.input | Download |
| Au40MET24-7.input | Download |
| Au40MET24-8.input | Download |
| Au40MET24-9.input | Download |
| Au40MET24-10.input | Download |
| Au40MET24-1.outmol | Download |
| Au40MET24-2.outmol | Download |
| Au40MET24-3.outmol | Download |
| Au40MET24-4.outmol | Download |
| Au40MET24-5.outmol | Download |
| Au40MET24-6.outmol | Download |
| Au40MET24-7.outmol | Download |
| Au40MET24-8.outmol | Download |
| Au40MET24-9.outmol | Download |
| Au40MET24-10.outmol | Download |
| azulene-S0-opt.inp | Download |
| output.cml | Download |
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | L, Bruce | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-04-24T12:31:11Z | - |
| dc.date.available | 2024-04-24T12:31:11Z | - |
| dc.date.created | 2024-04-24T14:30:59.078+02:00 | - |
| dc.date.issued | 2024-04-24T14:30:59.078+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/320237 | - |
| dc.description | Input and output files of DMol software | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-357 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Ab initio calculations | - |
| dc.title | Au40(MET)24_nanoclusters | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-04-24T12:31:10Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.2 | en |
| cml.program.other | RELEASE | en |
| cml.method | DFT | en |
| cml.basisset | def2-SVP | en |
| cml.formula.generic | C10H8 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Au40 - DOI: 10.19061/iochem-bd-6-357 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/320237
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