Published November 21, 2020
| Version v1
Dataset
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Thiourea and urea in water drops and in the active site of TcDH
Description
Thiourea and urea in water drops and in the active site of TcDH.
Equilibrium geometry configurations obtained at the QM(PBE0/6-31G**)/MM(AMBER) level of theory.
Coordinates of QM subsystems have "qm" in names of PDB files.
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