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Manuscript title: Equilibrium between tri- and tetra-coordinate chalcogenuranes is critical for cysteine protease inhibition
Journal: J. Comput. Chem.
DOI: 10.1002/jcc.26535
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dias da Silva, Gabriela | |
| dc.date.accessioned | 2025-08-27T07:53:15Z | - |
| dc.date.available | 2025-08-27T09:52:59.058367+02:00 | |
| dc.date.available | 2025-08-27T07:53:15Z | - |
| dc.date.created | 2025-08-27T09:52:59.058367+02:00 | |
| dc.date.issued | 2025-08-27T09:52:59.058367+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/101882 | - |
| dc.description.abstract | const_Se_Cl_cys | |
| dc.publisher | Universidade Federal do ABC | |
| dc.relation | Original title: Equilibrium between tri- and tetra-coordinate chalcogenuranes is critical for cysteine protease inhibition DOI: 10.1002/jcc.26535 Journal: J. Comput. Chem. | |
| dc.relation.ispartof | J. Comput. Chem. | |
| dc.relation.uri | http://dx.doi.org/10.1002/jcc.26535 | |
| 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 | /opt/Se_Cl_cys const_Se_Cl_cys | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 3.0.3 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | 6-311+g(d) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -3660.94427521 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C5H12ClNO2SeS | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | cysteine_selenuranes | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/101882
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