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Theoretical calculations were performed by using dispersion-corrected density functional theory (DFT-D) provided by the DMol3 code. [1,2]  We used the standard parameter set of Grimme without any parameter optimization. The atomic orbitals were represented by a double-numeric quality basis set with d-polarization functions (DNP). All the calculations were all-electron ones and performed with the Extra-Fine mesh. A self-consistent field procedure was done with a convergence criterion of 10-5 a.u. on the energy and electron density. The geometries and hydrogen bonds obtained with DFT-D were in good agreement with experimental values.


(1) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. ReV. Lett. 1996, 77,
3865.
(2) Grimme, S. J. Comput. Chem. 2006, 27, 1787.


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