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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Buils, Jordi | - |
| dc.date.accessioned | 2025-02-11T13:54:07Z | - |
| dc.date.available | 2025-02-11T13:54:07Z | - |
| dc.date.created | 2025-02-11T14:54:05.857015+01:00 | - |
| dc.date.issued | 2025-02-11T14:54:05.857015+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/96630 | - |
| dc.description | DFT calculations for Mo2O2S2-2e-2H | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-371 | - |
| 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.subject | thiosemicarbazones | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | hydrogen evolution reaction | - |
| dc.subject | Molybdenum | - |
| dc.subject | Polyoxometalates | - |
| dc.title | /Protonations_for_2e_reduced_Mo2O2S2_complex/Second_protonations_for_2e_reduced_Mo2O2S2_complex Mo2O2S2-2e-2H(O-H_S-H)_transition_state | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-02-11T13:54:07Z | - |
| cml.program.name | AMS | en |
| cml.program.version | 2021.101 | en |
| cml.program.other | r94406 | en |
| cml.method | BP86 | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -378.093206 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C20H24Mo2N6O4S4 | en |
| cml.calculationtype | Frequencies | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | HER - DOI: 10.19061/iochem-bd-1-371 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/96630
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