1. Barcelona Supercomputing Center
  2. BSC host
  3. Hg_ssNMR

ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
RS_4c_21_2-.out_csDownload
RS_4c_21_2+.out_csCDownload
RS_4c_21_2+.inpDownload
Compound1_Castep_opt.paramDownload
21_2-.xyzDownload
RS_4c_21_2-.out_csHDownload
Compound1_Castep_opt.cellDownload
21_2+.xyzDownload
Compound1_Castep_opt_2.castepDownload
RS_4c_21_2-.inpDownload
output.cmlDownload
RS_4c_21_2+.out_csHgNDownload

Metadata:

Title: Comp1_CASTEP_RESPECT
Authors: Novotny, Jan
Issue Date: 1-Oct-2025
Publisher: Barcelona Supercomputing Center
Abstract: PBE optimization and NMR calculation on compound1( 2xHg(dotam) + 2xHgCl4), output ReSpect/PBE0 single-point and NMR for components 2+ and 2-
URI: https://iochem-bd.bsc.es/browse/handle/100/478957
Appears in Collections:Hg_ssNMR - DOI: 10.19061/iochem-bd-6-586

Show full item record
Share Facebook Twitter Email


Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/478957

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License