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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 |
Metadata:
| Title: | Comp2_CASTEP |
| Authors: | Novotny, Jan |
| Issue Date: | 1-Oct-2025 |
| Publisher: | Barcelona Supercomputing Center |
| 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- |
| URI: | https://iochem-bd.bsc.es/browse/handle/100/478959 |
| 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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