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| File | Retrieve |
|---|---|
| RS_4c_31_2+.out_scf | Download |
| RS_4c_31_2+.out_csHC | Download |
| RS_4c_31_2-.out_cs | Download |
| Compound2_Castep_opt.param | Download |
| RS_4c_31_2+.out_cs | Download |
| RS_4c_31_2-.inp | Download |
| 31_2+.xyz | Download |
| Compound2_Castep_opt.cell | Download |
| RS_4c_31_2+.inp | Download |
| 31_2-.xyz | Download |
| output.cml | Download |
| Compound2_Castep_opt.castep | Download |
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Novotny, Jan | |
| dc.date.accessioned | 2025-10-01T10:37:41Z | - |
| dc.date.available | 2025-10-01T12:37:02.006718+02:00 | |
| dc.date.available | 2025-10-01T10:37:41Z | - |
| dc.date.created | 2025-10-01T12:37:02.006718+02:00 | |
| dc.date.issued | 2025-10-01T12:37:02.006718+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/478959 | - |
| dc.description.abstract | PBE optimization and NMR calculation on compound2( 1xHg(dotam) + 3xHgCl_n), output ReSpect/PBE0 single-point and NMR for components 31_2+, 31_2- | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-586 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | Comp2_CASTEP | |
| dc.type | dataset | |
| cml.formula.generic | C32H76Cl16Hg8N16O14 | |
| cml.calculationtype | N/A | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Hg_ssNMR - DOI: 10.19061/iochem-bd-6-586 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/478959
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