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| Title: | LB209_DFT-OPT-Hydrogens |
| Authors: | Nesterov, Dmytro |
| Issue Date: | 23-Jul-2026 |
| Publisher: | Barcelona Supercomputing Center |
| Abstract: | DFT optimized H-atoms (r2SCAN-3c level) assuming S = 5/2 ground state, keeping all other atomic coordinates constrained. Starting geometry was taken from the SCXRD experimental data (CCDC 2565526). |
| URI: | https://iochem-bd.bsc.es/browse/handle/100/501210 |
| Appears in Collections: | LB209 - DOI: 10.19061/iochem-bd-6-687 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/501210
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