17989 6 67109 document 17989 data_archive.zip application/zip 7c1394e17bf9f9ca8f101c31309ae8fd MD5 4919231668 2024-05-08 14:56:01 https://researchdata.bath.ac.uk/1398/1/data_archive.zip 1398 1 1 application/zip other A zipped directory containing distortion/interaction calculations for four datasets: nitro-Michael addition (MA), Diels-Alder, [3+2] cycloaddition, and dimethyl malonate MA. These calculations have been performed at both AM1 and the DFT level of theory of the original dataset. For the dimethyl malonate MA dataset, the reactant and transition structure geometries are also provided. These calculations were performed at AM1 and wB97X-D/def2-TZVP (IEFPCM=Water)//wB97X-D/def2-TZVP. en staffonly all_rights_reserved

data_archive.zip

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