BSr3 superalkali as a promising catalyst for ambient nitrogen reduction: a pathway toward efficient ammonia synthesis

The Gaussian output files containing relaxed structures of BSr3-NHxNHy (x,y=0-3) systems. The BSr3-NHxNHy (x,y=0-3) structures have been relaxed at the Perdew–Burke–Ernzerhof (PBE0) exchange-correlation hybrid functional with dispersion correction by Grimme et al., with Becke–Johnson damping (PBE0-D3) method with the Pople split-valence basis sets of triple zeta quality, 6-311++G(3df,3pd). The output files contain the final energies estimated at the coupled cluster method (CCSD) theory level and using the 6-311+G(3df,3pd) basis set for the PBE0/6-311++G(3df,3df) equilibrium geometries, i.e. CSD/6-311+G(3df,3pd)//PBE0/6-311++G(3df,3pd).