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. Author manuscript; available in PMC: 2020 Feb 1.
Published in final edited form as: ACS Catal. 2018 Dec 28;9(2):1514–1524. doi: 10.1021/acscatal.8b04073

Table 2.

Energy barriers (kcal/mol) for the four stereodivergent pathways in Mb(H64V,V68A)-catalyzed styrene cyclopropanation with EDA. ΔΔGǂ values are relative to TS1S,2S.

ΔE≠ ΔEZPE≠ ΔH≠ ΔG≠ ΔΔG≠
TS1S,2S −17.7 −14.4 −15.8 8.8 0.0
TS1R,2R −12.9 −11.0 −13.5 12.9 4.2
TS1S,2R −14.6 −11.7 −14.5 14.0 5.2
TS1R,2S −8.1 −6.6 −8.0 14.7 5.9