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

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
4a_open_tpssh_I.comDownload
output.cmlDownload
Referenced by:

Manuscript title: Exploring the Parameters Controlling Product Selectivity in Electrochemical CO2 Reduction in Competition with Hydrogen Evolution Employing Manganese Bipyridine Complexes

Journal: ACS Catal.

DOI: 10.1021/acscatal.2c05951

Metadata:

Title: /Benchmarking_for_Open_System 4a_open_tpssh_I
Authors: Luthra, Mahika
Keywords: CO2 insertion
Protonation
CO2 addition
Proton transfer
Formate rearrangement
Issue Date: 22-Nov-2022
Publisher: University of Oslo
Aarhus University
Description: Mn-H in open system with TPSSh functional and basis set combination I
URI: https://iochem-bd.bsc.es/browse/handle/100/251384
Appears in Collections:Mn_Macrocyclic_Complexes - DOI: 10.19061/iochem-bd-6-192

Show full item record


Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/251384

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