The log files obtained from the energy calculations are publicly available from DTU Data . All the scripts to reproduce the reaction energies, databases are available from GitHub under the MIT public license . The log files are provided into four separate zip files; TZP.zip, DZP.zip, SZ.zip, GFNXTB.zip. It is to be noted that in dataset by Kim et al. , the author used the spin multiplicity of N as 2 when calculating the energy of the single atom. Since the ground state spin multiplicity of N is 2/7 Figure . Semi-automated workflow diagram of the database preparation 4, we recalculated the atomization energies with the G4MP2 method after replacing the N.log file from the dataset with our own N.log file. We provide the N.log file for the calculation using Gaussian. The N.log file with the energy calculation using G4MP2 is provided in the dataset.