The MD17 and its later versions serve as foundational resources for researchers benchmarking the accuracy of force fields in molecular dynamics (MD) simulations. The two versions (the 1st version (MD17) and the revised version (rMD17) ) both offer a collection of MD snapshots with DFT energies and forces for ten small organic molecules, including benzene, ethanol, malonaldehyde, uracil, toluene, salicylic acid, paracetamol, naphthalene, azobenzene, and aspirin. The 3rd version of the data set contains fewer molecules computed at the coupled cluster level of theory (CCSD(T)). Computational Methodology: The original MD17 data set contains energy and force calculations derived from AIMD simulations of gas-phase molecules at room temperature. The electronic potential energies in this data set were obtained using Kohn-Sham DFT. However, the data set faced several limitations, such as significant numerical noise that compromised data reliability. Furthermore, the original publication lacked comprehensive details on the functional, basis set, spin-polarization, integration grid, and software used, impeding reproducibility and limiting its utility in specific chemical simulations.