Complete dataset for the publication: The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis

Complete dataset (archive) of computational results (optimized structures, energetics, predicted spectroscopic data) for the publication A. A. Kolganov, A. A. Gabrienko, I. Yu. Chernyshov, A. G. Stepanov, E. A. Pidko "The accuracy challenge of DFT-based molecular assignment of ¹³C MAS NMR characterization of surface intermediates in zeolite catalysis" Phys. Chem. Chem. Phys. 2020DOI: 10.1039/D0CP04439C

本完整数据集（归档文件）对应论文《沸石催化中表面中间体的¹³C魔角旋转核磁共振（¹³C Magic Angle Spinning Nuclear Magnetic Resonance，¹³C MAS NMR）表征的基于密度泛函理论（Density Functional Theory，DFT）的分子归属精度挑战》，包含该论文的全部计算结果，具体包括优化后的分子结构、能量数据以及预测的光谱数据。该论文作者为A. A. Kolganov、A. A. Gabrienko、I. Yu. Chernyshov、A. G. Stepanov、E. A. Pidko，发表于《物理化学化学物理（Phys. Chem. Chem. Phys.）》2020年，DOI：10.1039/D0CP04439C