Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
3a_bCD_tail.zipDownload
adf.inpDownload
output.cmlDownload

Metadata:

Title: 3a
Authors: Novotny, Jan
Issue Date: 16-Aug-2022
Publisher: Barcelona Supercomputing Center
Description: trans-RuCl4(4-COOHPy)DMSO: 2c calculation of g-tensor (SO-ZORA/PBE0/TZ2P/COSMO), evaluation of hyperfine shift on H atoms of bound beta-cyclodextrines using point-dipol approximation
URI: https://iochem-bd.bsc.es/browse/handle/100/216901
Appears in Collections:Ru_CD - DOI: 10.19061/iochem-bd-6-157



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/216901

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