Extra data 10.1002/asia.202000623

Published: 01-08-2020| Version 1 | DOI: 10.17632/5j2v39g86w.1
Contributor:
Giorgio Zoppellaro

Description

Computational data and susceptibility data Model-FeSCO-P123, Model-FeSCO-PROTON-NO, Model-FESCO-Proton-YES, Structure-opt-FeSCO-P123-PM6-polymer FeP123-highT *susceptibility* Aged-FeP123 *susceptibility*

Files

Steps to reproduce

Model-FeSCO-P123, DFT/BP86/6-31G*, Charge (Q = +2), Multiplicity = Singlet Model-FeSCO-PROTON-NO, DFT/BP86/6-31G*, Charge (Q = +3), Multiplicity = Singlet Model-FESCO-Proton-YES, DFT/BP86/6-31G*, Charge (Q = +4), Multiplicity = Singlet Structure-opt-FeSCO-P123-PM6-polymer, MMFF/Monte Carlo conformer followed by geometry optimization by semiempirical PM6 method. Charge (Q = +3), Multiplicity = Singlet.