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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.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2025-01-26T22:42:15Z | - |
| dc.date.available | 2025-01-26T22:42:15Z | - |
| dc.date.created | 2025-01-26T23:42:09.204724+01:00 | - |
| dc.date.issued | 2025-01-26T23:42:09.204724+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/337474 | - |
| dc.description | dimetilselenurane chloride | - |
| 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 | http://dx.doi.org/10.19061/iochem-bd-6-440 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/jcc.26535 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | se_me_2Cl | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-01-26T22:42:14Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 3.0.3 | en |
| cml.program.other | RELEASE | en |
| cml.method | DFT | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -3401.58612625 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C2H6Cl2Se | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | selenium - DOI: 10.19061/iochem-bd-6-440 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/337474
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