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 WuDescription
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.
Files
Institutions
Shandong University
Categories
Quantum Chemical Calculations, Analytical Chemistry Analysis