Table 2. Overview of Common Experimental and Calculated Data Sets for Energetic-Related Properties.
| Type | Name | Data set size | #Heavy Atoms | Properties | Reference |
|---|---|---|---|---|---|
| Calculated | QM9 | 133,885 | 1–9 | Electronic energy, HOMO, LUMO, etc. | (215) |
| ANI-1 | 24,687,809 | 1–8 | Electronic energy | (241) | |
| Frag20 | 566,296 | 1–20 | Electronic energy | (63) | |
| Frag20-solv-678k | 678,916 | 1–20 | Electronic energies (gas water and octanol) | (51) | |
| Experimental | FreeSolv | 643 | 1–24 | Hydration Free Energy | (220) |
| PHYSPROP-logP | 14,174 | 3–85 | Water/octanol partition coefficient | (221,223) | |
| MNSOL | 3,037 | 0–28 | Solvation free energies and transfer free energies in 92 solvents | (242) |