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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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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2020-12-29
