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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Nicaso, Marco | - |
| dc.date.accessioned | 2025-04-29T10:52:35Z | - |
| dc.date.available | 2025-04-29T10:52:35Z | - |
| dc.date.created | 2025-04-29T12:52:33.880297+02:00 | - |
| dc.date.issued | 2025-04-29T12:52:33.880297+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/97306 | - |
| dc.description | 4H_O_neg_py | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Ru(tda)_py2/anchoring 4H_O_neg_py | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-04-29T10:52:35Z | - |
| cml.program.name | AMS | en |
| cml.program.version | 2021.101 | en |
| cml.program.other | r94406 | en |
| cml.method | BP86 | en |
| cml.basisset | DZP | en |
| cml.basisset | TZP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1898.969867 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C181H57N5O4Ru | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Ru(tda)_edp_py - DOI: 10.19061/iochem-bd-1-369 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/97306
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