. 2014 Jul 3;136(29):10325–10339. doi: 10.1021/ja503328a

Table 2. Average QM/MM Fe–His Bond Distances (d) and Stretching Frequencies (νFeHis) for Five-Coordinated α (R_α and T_α) and β (R_β and T_β) Hb Subunits, DeoxyMb and MbO₂ (with Removal of O₂)^a.

structure	d, Å	νFeHis, cm^–1	νFeHis, cm^–1 (expt.)^c
R*_α	2.132	223	224^d
R*_β	2.140	220	224^d
R_α	2.20(1)^b	213(2)^b	220
T_α	2.24(1)^b	197(2)^b	212
R_β	2.22(1)^b	210(2)^b	221
T_β	2.21(1)^b	204(2)^b	218
oxyMb	2.19(2)^b	217(2)^b
Mb	2.17(1)^b	216(4)^b	220^e

Relevant experimental values are also shown.

Values averaged over six snapshots taken from the 1 ns molecular dynamics simulation. The number in parentheses is the uncertainty of the mean, estimated as σ/N^1/2, where σ is the standard deviation and N is the number of values used to calculate the mean values (6).

Experimental data from rR of sol–gel encapsulated Hbs.

OxyHb photoproduct values.

Sol–gel encapsulated deoxyMb from Samuni et al.⁸⁴

Table 2. Average QM/MM Fe–His Bond Distances (d) and Stretching Frequencies (νFeHis) for Five-Coordinated α (Rα and Tα) and β (Rβ and Tβ) Hb Subunits, DeoxyMb and MbO2 (with Removal of O2)a.

Table 2. Average QM/MM Fe–His Bond Distances (d) and Stretching Frequencies (νFeHis) for Five-Coordinated α (R_α and T_α) and β (R_β and T_β) Hb Subunits, DeoxyMb and MbO₂ (with Removal of O₂)^a.