In this work, we report the TMtopo data set containing optimized geometries, quantum calculated properties, and quantum topological descriptors for 1110 first row TM complexes. Properties were computed at the TPSSh/Def2-TZVP level of theory and the quantum topological descriptors were collected under the framework of the Quantum Theory of Atoms in Molecules (QTAIM), including a systematic topological survey of the Laplacian of the electron density, ∇<sup>2</sup>ρ(r). This survey yielded novel insights on the proliferation of inner Valence Shell Charge Concentrations (iVSCCs, local minima of ∇<sup>2</sup>ρ(r)) in the metal center, suggesting that their number is determinant for the stabilization of the metal center in a more intense manner than their arrangement opposing each of the metal’s ligands (<i>Inorg. Chem.</i> 2016, <b>55</b>, 3653). Pairwise representation of the collected properties revealed overall low correlation, although some structure could be perceived in the data (specially when considering the topological features of ∇ 2 ρ(r)). This suggests that the TMtopo data set could be usefully exploited in the data-driven discovery of new TM complexes with interesting properties for applications in as catalysis, opto-electronics and sustainable energy production and storage.