Reactivity of P450 compound I towards azaborine

Single point energies and converged orbitals for all molecules/intermediates/etc. studied in Pedro J. Silva (2016) "Will 1,2-dihydro-1,2-azaborine-based drugs resist metabolism by cytochrome P450 compound I?", PeerJ, accepted for publication. A preprint of this paper is available in https://peerj.com/preprints/1989v2/

2D-scans for the reaction on C3 in both the doublet and quartet states are also present (as C3_doublet_end_scan_from_phenol_to_epoxide.2D.*.out and TsA_quad_PP_scan_2D.*.out  , respectively).

Energy data taken from these scans in 3-column format (C3-O distance, B-O distance, energy in kcal/mol) is present for easy reproduction of the potential energy surface depicted in Figure 4 of this publication (C3_doublet_grid.txt and C3_quad_grid.txt).