primateria/mbgfnet-closed-shell-4d5d-gw-dataset

Closed-shell 4d/5d transition-metal complexes: PBE0 + G0W0 quasiparticle dataset 2,210 closed-shell mononuclear 4d and 5d transition-metal complexes (17 metals: Y, Zr, Nb, Mo, Ru, Rh, Pd, Ag, Cd from the 4d row; Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg from the 5d row), each with a DFT (PBE0/cc-pVDZ, relativistic small-core pseudopotential on the metal) and a one-shot G0W0@PBE0 quasiparticle-energy calculation. Built to extend MBGF-Net (Venturella, Li, Hillenbrand, Zhu… See the full description on the dataset page: https://huggingface.co/datasets/primateria/mbgfnet-closed-shell-4d5d-gw-dataset.