QM9S dataset

We constructed the QM9Spectra(QM9S) dataset using 130K organic molecules based on the popular QM9 dataset. We firstly re-optimized molecular geometries using the Gaussian16 package (B.01 version) at B3LYP/def-TZVP level of theory. Then the molecular properties including scalars (energy, partial charges, etc.), vectors (electric dipole, magnetic dipole etc.), 2nd order tensors (Hessian matrix, quadrupole moment, polarizability, etc.), and 3rd order tensors (octupole moment, first hyperpolarizability, etc.) were calculated at the same level. The frequency analysis and time-dependent density functional theory (TD-DFT) were carried out at the same level to obtain the infrared, Raman, and UV-Vis spectra.

搜集汇总

背景与挑战

背景概述

QM9S数据集是基于QM9数据集扩展的光谱数据集，包含13万有机分子的多种分子性质和光谱数据（红外、拉曼、UV-Vis），通过Gaussian16在B3LYP/def-TZVP理论水平计算获得，适用于量子化学和光谱分析研究。