Electronic structure, molecular properties and electronic currents of the luminescent [Au3(CH3NCOCH3)3] cluster

All electron relativistic DFT calculations, including spin-orbit were done for the C3h∗aurophilic Gold(I) triangulo core cluster, [Au3(CH3NCOCH3)3], to describe their electronic structure, molecular properties and electronic currents, both inside and outside of the [Au(I)]3 core.