Variational wavefunctions and energies for three spin states of Cytochrome P450 Compound I, CAS(25,23)

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

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Authors: U. Bäcker
DOI: 10.5281/zenodo.19140860
Cited by: 3
References: 2

Abstract

Variational wavefunctions and energies for "Variational Energies Below the CCSD(T) Reference for P450 Compound I"

Fields of Study & Subjects

Metal-Catalyzed Oxygenation Mechanisms Pharmacogenetics and Drug Metabolism Computational Drug Discovery Methods

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
21 March 2026
Language
EN