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. 2011 Aug 24;133(39):15464–15474. doi: 10.1021/ja203157u

Table 3. Average Fe–O Bond Enthalpies, ΔE2 [kcal mol–1], and Standard Deviation, σ, Calculated for QM/MM Optimized Snapshots.

  ΔE2 σ
2C9_apo 58.5 3.9
2C9_prox 56.1 2.3
2C9_2warf 49.9 2.3
2C9_dist 55.1 3.8
2D6_apo 61.5 3.5
2D6_dex 49.3 2.5
3A4_apo 55.0 3.3
3A4_dex 54.9 2.7
P450cam_apo 54.9 4.1
P450cam_prop 52.1 1.6