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primateria/mbgfnet-open-shell-3d-gw-dataset

Open-shell 3d transition-metal complexes: PBE0 + unrestricted G0W0 quasiparticle dataset 1,240 open-shell mononuclear 3d transition-metal complexes (Ti, V, Cr, Mn, Fe, Co, Ni; spin multiplicity 1-6, including broken-symmetry open-shell singlets — see note below), each with a spin-unrestricted DFT (UKS-PBE0/cc-pVDZ) and one-shot unrestricted G0W0@PBE0/cc-pVDZ (UGWAC) quasiparticle-energy calculation, built to extend MBGF-Net (Venturella, Li, Hillenbrand, Zhu, arXiv:2407.20384) —… See the full description on the dataset page: https://huggingface.co/datasets/primateria/mbgfnet-open-shell-3d-gw-dataset.

sourceHugging Facecc-by-4.0updated 12d agoView on Hugging Face

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