التفاصيل البيبلوغرافية
| العنوان: |
QM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules |
| المؤلفون: |
Hoja, Johannes, Sandonas, Leonardo Medrano, Ernst, Brian G., Vazquez-Mayagoitia, Alvaro, DiStasio Jr., Robert A., Tkatchenko, Alexandre |
| المصدر: |
Sci. Data 8, 43 (2021) |
| سنة النشر: |
2020 |
| المجموعة: |
Physics (Other) |
| مصطلحات موضوعية: |
Physics - Chemical Physics |
| الوصف: |
We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for $\approx$ 4.2 M equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms. To span this fundamentally important region of chemical compound space (CCS), QM7-X includes an exhaustive sampling of (meta-)stable equilibrium structures - comprised of constitutional/structural isomers and stereoisomers, e.g., enantiomers and diastereomers (including cis-/trans- and conformational isomers) - as well as 100 non-equilibrium structural variations thereof to reach a total of $\approx$ 4.2 M molecular structures. Computed at the tightly converged quantum-mechanical PBE0+MBD level of theory, QM7-X contains global (molecular) and local (atom-in-a-molecule) properties ranging from ground state quantities (such as atomization energies and dipole moments) to response quantities (such as polarizability tensors and dispersion coefficients). By providing a systematic, extensive, and tightly-converged dataset of quantum-mechanically computed physicochemical properties, we expect that QM7-X will play a critical role in the development of next-generation machine-learning based models for exploring greater swaths of CCS and performing in silico design of molecules with targeted properties. |
| نوع الوثيقة: |
Working Paper |
| DOI: |
10.1038/s41597-021-00812-2 |
| URL الوصول: |
http://arxiv.org/abs/2006.15139 |
| رقم الانضمام: |
edsarx.2006.15139 |
| قاعدة البيانات: |
arXiv |