Skip to main content
. Author manuscript; available in PMC: 2020 Oct 21.
Published in final edited form as: Inorg Chem. 2019 Sep 30;58(20):13933–13944. doi: 10.1021/acs.inorgchem.9b01840

Table 2.

DFT OLYP-D3-BJ Calculated and Experimentally (Exp.) Observed Fe-O and O-O Vibration Frequencies in the Active Site of OxyMb.a

ν(Fe-O) (cm−1) d
ν(O-O) (cm−1) d
Anal. Full-H Anal. Partial-H Num. Full-H Num. MBH Anal. Full-H Anal. Partial-H Num. Full-H Num. MBH
Hlink-Fixed b 529 524 533 531 1083 1084 1087 1085
Full-Opt. c 528 523 530 529 1090 1089 1090 1088
Exp. 569,28 570,28 571,29 57230 1103 95
a.

See Table 1 for geometrical properties.

b.

During geometry optimization, the positions of the Hlink atoms (replacing the Cα atoms) on His93 and His64 side chains are fixed.

c.

The geometry of the model cluster is fully optimized without constraint.

d.

Frequency calculations are performed with four methods: (1) the exact full Hessian matrix is calculated analytically (Anal. Full-H); (2) the exact full Hessian matrix is calculated numerically (Num. Full-H); (3) a partial Hessian matrix excluding all methyl groups is calculated analytically (Anal. Partial-H); and (4) a Hessian matrix in which each methyl group is treated as a mobile block is calculated numerically (Num. MBH).