Acetaldehyde Dataset
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下载链接：
https://zenodo.org/record/3751558
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资源简介：
This data set was used to examine isomerization (to vinylalcohol, VA)
and decomposition reactions (to either CO+CH4 or H2+H2CCO) of
acetaldehyde (AA) relevant to atmospheric processes. Therefor, the data
is used to train a neural network which serves as a fully dimensional,
reactive potential energy surface and is used to run molecular dynamics
simulations.
The data set contains different geometries for the mentioned molecules
and complexes as well as for some substructures (Amons [1]).
In total the data set contains 432'399 geometries with reference
energies, forces and dipole moments calculated at the MP2/aug-cc-pVTZ
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.
https://www.molpro.net
创建时间：
2020-04-15
