Hydrolysis of SeCN and SCN in the active site of TcDH: QM/MM stationary points

Equilibrium geometry configurations of the enzyme-substrate complexes (ES), transition states (TS) and reaction products (EP) for the SeCN and SCN hydrolysis in the active site of the TcDH enzyme calculated at the QM(uPBE0-D3/6-31G**)/MM(AMBER99 level) using NWChem software. The "qm" in the file name denotes that only QM part is included.