Fig. 4 DFT ωB97x/def2-TZVPP atomic charges on the sulfur atom of substituted thioaldehyde and AIMNet prediction with a different number of iterative passes.

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Fig. 4 DFT ωB97x/def2-TZVPP atomic charges on the sulfur atom of substituted thioaldehyde and AIMNet prediction with a different number of iterative passes t. DFT ωB97x/def2-TZVPP atomic charges on the sulfur atom of substituted thioaldehyde and AIMNet prediction with a different number of iterative passes t. Roman Zubatyuk et al. Sci Adv 2019;5:eaav6490 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).