Actions:

View dataDownload geometry
Files in This Item:
File Description Size 
control_join207,3 kBDownload
output.cml224,2 kBDownload

Metadata:

Title: /fe_en3 doubl_pbe_pob_tzvp_opt
Authors: Mariusz, Radon
Jagiellonian University
Keywords: spin-state energetics;Spin crossover
Issue Date: 1-Feb-2019
Publisher: Jagiellonian University, Faculty of Chemistry
Description: Doublet GS (2A1 in D3, lel3) optimized in gas phase at PBE/pob-TZVP level
URI: https://www.iochem-bd.org//handle/10/13826
Appears in Collections:benchmark2019



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/13826

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