Alkyl group inductive effects calculations

This data set provides the input and output (checkpoint and log files) from Gaussian calculations (energies, charges) on a series of simple organic compounds that provide new insights into the distribution of charge in molecules as a function of the alkyl groups. Calculated charges use various models (Hirshfeld, QTAIM, NBO, Mulliken) for comparison purposes, and to establish that the conclusions reached are robust and are not influenced by the choice of charge model.

本数据集提供了对一系列简单有机化合物进行高斯计算（能量、电荷）的输入和输出（检查点和日志文件），这些化合物为分子中电荷分布随烷基团变化的新见解提供了新的洞见。计算的电荷采用多种模型（Hirshfeld、QTAIM、NBO、Mulliken）进行对比分析，以确保得出的结论具有稳健性，且不受电荷模型选择的影响。