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. 2019 Mar 15;24(6):1040. doi: 10.3390/molecules24061040

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© 2019 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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Gibbs free energy profile of the two reaction pathways leading to the formation of benzo(a)pyrene (BaP, P) calculated at the M06-2X/6-311++G(d,p) level of theory using a fine-tuned integration grid (99 radial shells and 974 angular points per shell). The two reaction pathways are indicated by green and black (solid /dotted) lines, in the case of chrysene and benzo(a)anthracene, respectively.