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Manuscript title: Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Morandi, Santiago | - |
| dc.date.accessioned | 2022-10-11T10:43:17Z | - |
| dc.date.available | 2023-05-02T07:08:58Z | - |
| dc.date.created | 2022-10-11T12:43:16.04+02:00 | - |
| dc.date.issued | 2022-10-11T12:43:16.04+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/46284 | - |
| dc.description | mol5 | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks DOI: 10.1038/s43588-023-00437-y | * |
| dc.relation.uri | http://dx.doi.org/10.1038/s43588-023-00437-y | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /BM_dataset/biomass/ni mol5 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-10-11T10:43:17Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -593.31592192 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C10H14Ni84O3 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | FG-dataset (DFT) - DOI: 10.19061/iochem-bd-1-257 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/46284
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