beta-diketones
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https://zenodo.org/record/3629238
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资源简介：
This data set was used to examine the reactive dynamics and
spectroscopic properties of three beta-diketones: malonaldehyde (MA,
propandial), acetoacetaldehyde (AAA, 3- oxobutanal) and acetylacetone
(AcAc, pentan-2,4-dion), in a neural network based manner. The data
set contains different geometries for the three molecules as well as
for substructures (Amons [1]).
In total the data set contains 71208 geometries with reference
energies, forces and dipole moments calculated at the MP2/aug-cc-pVTZ
level of theory calculated using the MOLPRO 2018.2.0 [2].
For more details, see https://arxiv.org/abs/1911.09475
[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, 2018.2.0
创建时间：
2020-01-29
