Actions:

View dataDownload geometry
Files in This Item:
File Description Size 
OH-_W3.inp740 BDownload
output.cml280,95 kBDownload

Metadata:

Title: /models_type2/ligands_pKa/OH-_w3 OH-_w3_sv-p
Authors: Mariusz, Radon
Jagiellonian University
Keywords: Porphyrinoids;Reaction mechanisms;Metalloenzymes;Tautomerism;Spin crossover
Issue Date: 30-Apr-2021
Publisher: Jagiellonian University
Description: OH(-)(H2O)3, B3LYP-D3/def2-SV(P) optimized, PCM water
URI: https://www.iochem-bd.org//handle/10/227152
Appears in Collections:microperoxidase



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/227152

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