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
Full metadata record
DC FieldValueLanguage
dc.contributor.authorNovotny, Jan
dc.date.accessioned2025-10-01T10:37:38Z-
dc.date.available2025-10-01T12:37:02.743402+02:00
dc.date.available2025-10-01T10:37:38Z-
dc.date.created2025-10-01T12:37:02.743402+02:00
dc.date.issued2025-10-01T12:37:02.743402+02:00
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/478957-
dc.description.abstractPBE optimization and NMR calculation on compound1( 2xHg(dotam) + 2xHgCl4), output ReSpect/PBE0 single-point and NMR for components 2+ and 2-
dc.publisherBarcelona Supercomputing Center
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-586-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2025
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleComp1_CASTEP_RESPECT
dc.typedataset
cml.formula.genericC128H264Cl32Hg16N64O36
cml.calculationtypeN/A
cml.hassolventfalse
cml.hasvibrationalfrequenciesfalse
cml.numberofjobs1
cml.hasmolecularorbitalsfalse
Appears in Collections:Hg_ssNMR - DOI: 10.19061/iochem-bd-6-586

Show simple 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