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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bandeira, Nuno | - |
| dc.date.accessioned | 2017-10-27T16:49:17Z | - |
| dc.date.available | 2017-11-11T14:51:58Z | - |
| dc.date.created | 2017-10-27T18:49:15.558+02:00 | - |
| dc.date.issued | 2017-10-27T18:49:15.558+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/6328 | - |
| dc.description | TS2.1 spin restricted | - |
| dc.publisher | Centro de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal. | - |
| dc.publisher | Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais 1, 1049-001 Lisboa, Portugal. | - |
| dc.publisher | Institute of Chemical Research of Catalonia (ICIQ), Barcelona Institute of Technology (BIST), 16 – Av. Països Catalans, 43007 Tarragona, Spain. | - |
| dc.publisher | Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Av. Marcel.lí Domingo, s/n, 43007 Tarragona, Spain. | - |
| dc.relation | * | |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /DFT/Pathway_2 TS2_1_spin_restricted | - |
| dc.type | dataset | - |
| dc.date.updated | 2017-10-27T16:49:17Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2016 | en |
| cml.method | DFT | en |
| cml.basisset | TZP | en |
| cml.basisset | DZP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 2 | en |
| cml.energy.value | -46.64045235 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C94H88Mo2N8P4 | en |
| cml.calculationtype | TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Mo(I)_hydrogen_generation | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/6328
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