Acetaldehyde Dataset

<p>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.</p> <p>The data set contains different geometries for the mentioned molecules<br> and complexes as well as for some substructures (Amons [1]).</p> <p>In total the data set contains 432&#39;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].</p> <p>For more details, see https://arxiv.org/abs/2003.08171</p> <p>&nbsp;</p> <p>[1] Huang, B.; von Lilienfeld, O.A., arXiv:1707.04146</p> <p>[2] Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Sch&uuml;tz, M.; et al.<br> &nbsp;&nbsp;&nbsp; https://www.molpro.net</p>