Imine formation from neat aromatic amines and benzaldehyde : optimizations using (aug)-pcseg-1 basis set and D3-BJ, single points using pcseg2 and DSD-BLYP(D3-BJ)
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https://figshare.com/articles/dataset/Imine_formation_from_neat_aromatic_amines_and_benzaldehyde_optimizations_using_aug_-pcseg-1_basis_set_and_D3-BJ_single_points_using_pcseg2_and_DSD-BLYP_D3-BJ_/8794859
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Input and output files from quantum chemical computation of the reaction mechanism. This work has been published as"New insights into the mechanism of Schiff base synthesis from aromatic amines in the absence of acid catalyst or polar solvents" PeerJ Organic Chemistry 2, e4 (DOI: 10.7717/peerj-ochem.4)
创建时间：
2019-10-29
