Heather J. Kulik

BOS-TMC Data Set:DFT Properties of 159k ExperimentallyCharacterized Transition Metal Complexes Spanning Multiple Chargeand Spin States

Abstract We present the Boston Open-Shell Transition Metal Complex (BOS-TMC) data set, a set of density functional theory (DFT) properties for 159k experimentally characterized mononuclear transition metal complexes (TMCs) in multiple spin states with a range of formal charges de...