Different coordination modes between FA and Mg2+

Published: 5 February 2024| Version 1 | DOI: 10.17632/wdyn2vv2p5.1
Contributors:
Ran Gao, Xueqin Li, Rongxiu Zhu, Xia Wu

Description

Quantum chemical calculations were carried out using density functional theory (DFT) with the B3LYP hybrid functional and 6-31G(d, p) basis set. Solvent effects were simulated by the polarizable continuum models (PCM) solvent model with the experimental solvent. All calculations were performed with Gaussian 09 package.

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Institutions

  • Shandong University

Categories

Quantum Chemical Calculations, Analytical Chemistry Analysis

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