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Potential energy surfaces of the Cu2+(MeOH)n=1-8 clusters in solution phase

In the present work, we have studied the effects of the implicit solvent on the structural and energetic parameters of Cu2+(MeOH)n=1-8 clusters. Initially, we explored the potential energy surfaces (PESs) obtained in the solution phase using the functional DFT M06-2X method, in conjunction with the...

Ausführliche Beschreibung

Gespeichert in:
Hauptverfasser: Tabouli Eric Da-yang, Jean Jules Fifen, Mama Nsangou, Jeanet Conradie
Format: Artigo
Sprache:Inglês
Veröffentlicht: Elsevier 2023-12-01
Schriftenreihe:Results in Chemistry
Schlagworte:
IEF-PCM
Binding energy
Solvent effects
PES
MeOH
M06-2X
Online-Zugang:http://www.sciencedirect.com/science/article/pii/S2211715623004071
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