A new dataset provides DFT properties for 159k transition metal complexes in multiple spin and charge states, with over 2.9M total properties computed on experimental structures.
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The BOS-TMC Dataset: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States
A new dataset provides DFT properties for 159k transition metal complexes in multiple spin and charge states, with over 2.9M total properties computed on experimental structures.