Mechanistic principles of hydrogen evolution in the membrane-bound hydrogenase

<p>Optimized coordinates of DFT models of the [NiFe] active-site from the membrane-bound hydrogenase</p> <p>Table of contents<br>1. Ni-SIa state<br>2. Ni-L and Ni-C state<br>3. Ni-R state<br>4. Ni-SIa state (with His75+)<br>5. Ni-L and Ni-C state (with His75+)<br>6. Ni-R state (with His75+)<br>7. [NiFe] active-site from DvMF in the Ni-R state (Geometries optimized using various DFT functional)</p>