Orca-output files: Enzymatic Birch reduction via hydrogen atom transfer at [4Fe-4S]-OH2 and [8Fe-9S] clusters

Orca Output files of the quantum chemical single point calculations of the mechanism.

The File OrcaOutput.DefaultCharge.tgz contains the output of the calculations of the various spin states using the default charge settings in the MM region (Asp, Glu deprotonated, Arg, His, Lys protonated). The file OrcaOutput.SetProtonation.tgz contains the output of the calculations of the various spin states using the default charge settings described in the supporting information of the accompanying paper.

The following example illustrates the meaning of the filename:

neb-step1.TS.Fe3.Fe4.out

The single point calculation was done on the transition state (TS) of the first step of the mechanism (i.e. the first reduction of the benzene ring). The iron atoms Fe3 and Fe4 were used for the spin flip. Alternatively to TS, Start or End indicate the starting or End structure of this step. Note that without re-reduction, the end state  of step 1 is the starting state of step 2.