Four common diazo backbones, each decorated with R 1 and R 2 substitutions, are introduced. These candidates have received the most experimental attention. The substitutions encompassed a range of electron-donating and electron-withdrawing groups. The combinatorial structure generation leads in duplication when (i) backbones A, B, and D bear -COOMe, -OMe, and -Me as R 2 , respectively, and (ii) backbones B and C bear -COOMe and -OMe as R 1 , respectively. Then, the corresponding duplicated samples were excluded from the dataset. Moreover, sample (F) 2 CN 2 does not exhibit a stable diazo structure, and the nitrogen molecule is dissociated during the geometry optimization. In addition, our efforts to locate the transition structure for five samples in backbone D, with R 1 = -CF 3 and accompanied by R 2 = -F, -Br, -CF 3 , -CN, and -NO 2 were unsuccessful. To this extent, the database consists of 559 samples (A: 104, B: 182, C: 96, D: 177).