2026-10-14T15:42:52Z https://data.mendeley.com/oai

oai:data.mendeley.com/txmjxx8s8b.4 2024-07-15T14:32:46Z

Gao, Ran Different coordination forms between FA and Mg2+ Mendeley Data Density functional theory (DFT) was adopted for the calculations of geometry optimization and vibrational frequency analysis. The B3LYP hybrid functional and 6-31G(d, p) basis set were used. The polarizable continuum models (PCM) solvent model with the experimental solvent (H2O) were utilized to simulate solvent effects. All calculations were achieved using the Gaussian 09 package. Analytical Chemistry Analysis Quantum Chemistry Zhu, Rongxiu Wu, Xia Dataset doi:10.17632/txmjxx8s8b.4 oai:data.mendeley.com/txmjxx8s8b.4 Creative Commons Attribution 4.0 International http://creativecommons.org/licenses/by/4.0 https://data.mendeley.com/datasets/txmjxx8s8b 2024-07-15T14:32:46Z