colabfit/Yttrium-catalyzed_benzylic_C-H_alkylations_of_alkylpyridines_with_olefins

该数据集收集了用于研究 Rare-earth（稀土）催化的苯甲基C(sp3)-H 对烯烃的加成反应。所有的计算都是使用 Gaussian 09 软件包进行的。在几何优化过程中使用了B3PW91功能，没有应用任何对称性约束。每个优化后的结构都通过在同一理论水平上的谐波振动频率进行分析，以获取最小值（NImag = 0）或过渡态（NImag = 1）的热力学数据。对于 C、H 和 N 原子使用了6-31G(d)基组，对于 Y 原子使用了斯图加特/德累斯顿相对论有效核心势（RECPs）和相关的价电子基组。为了获得更准确的能量，使用更大的基组进行了单点能量计算。在这些单点计算中，使用了M06-L功能，该功能在处理过渡金属系统时通常表现出良好的性能，并且结合了CPCM溶剂化模型来考虑甲苯溶剂化效应。除了 Y 原子外，其余原子使用了与几何优化相同的基组和相关伪势，而 Y 原子则使用了6-311+G(d,p)基组。

This dataset was assembled to investigate rare-earth-catalyzed benzylic C(sp3)-H addition of pyridines to olefins. All calculations were performed with the Gaussian 09 software package. The B3PW91 functional was used for geometric optimization without any symmetric constraints. Each optimized structure was subsequently analyzed by harmonic vibrational frequencies at the same level of theory to obtain thermodynamic data for minima (NImag = 0) or transition states (NImag = 1). The 6-31G(d) basis set was used for C, H, and N atoms, while Stuttgart/Dresden relativistic effective core potentials (RECPs) and the associated valence basis sets were used for the Y atom. To obtain more accurate energies, single-point energy calculations were performed with a larger basis set using the M06-L functional, which often shows good performance in treating transition-metal systems, combined with the CPCM solvation model to consider the toluene solvation effect. The same basis set and associated pseudopotentials as in geometry optimization were used for the Y atom, and the 6-311+G(d,p) basis set was used for the remaining atoms.