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_/8794859/2
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资源简介：
Input and output files from quantum chemical computation of the reaction mechanism. This work has been published as<br>"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)
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figshare
创建时间：
2019-10-29
