Acetaldehyde Dataset
收藏Zenodo2020-08-01 更新2026-05-25 收录
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https://zenodo.org/record/3751559
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资源简介：
This data set was used to examine isomerization (to vinylalcohol, VA)<br> and decomposition reactions (to either CO+CH4 or H2+H2CCO) of<br> acetaldehyde (AA) relevant to atmospheric processes. Therefor, the data<br> is used to train a neural network which serves as a fully dimensional,<br> reactive potential energy surface and is used to run molecular dynamics<br> simulations. The data set contains different geometries for the mentioned molecules<br> and complexes as well as for some substructures (Amons [1]). In total the data set contains 432'399 geometries with reference<br> energies, forces and dipole moments calculated at the MP2/aug-cc-pVTZ<br> level of theory calculated using the MOLPRO [2]. For more details, see https://arxiv.org/abs/2003.08171 [1] Huang, B.; von Lilienfeld, O.A., arXiv:1707.04146 [2] Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M.; et al.<br> https://www.molpro.net
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Zenodo创建时间：
2020-04-14
