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Representative transition state structures of benzo(a)pyrene formation starting from benzo(a)anthracene (TSab and TScd) and chrysene (TSFG and TSJ2K2) were located at the M06-2X/6-311++G(d,p) level of theory using a finetuned integration grid (99 radial shells and 974 angular points per shell) and depicted along with interatomic distances and bond angle.
