QM-symex, update of the QM-sym database with excited state information for 173 kilo molecules.

ABSTRACT: In the research field of material science, quantum chemistry database plays an indispensable role in determining the structure and properties of new material molecules and in deep learning in this field. A new quantum chemistry database, the QM-sym, has been set up in our previous work. The QM-sym is an open-access database focusing on transition states, energy, and orbital symmetry. In this work, we put forward the QM-symex with 173-kilo molecules. Each organic molecular in the QM-symex combines with the C_nh symmetry composite and contains the information of the first ten singlet and triplet transitions, including energy, wavelength, orbital symmetry, oscillator strength, and other quasi-molecular properties. QM-symex serves as a benchmark for quantum chemical machine learning

SUBMITTER: Liang J 

PROVIDER: S-EPMC7675965 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature