Database and Benchmarking Considerations

and S66 x 8 were developed and represent a number of Ej, values of organic molecule dimers calculated with state-of-the-art electron correlation methods [2]. Approximate (importantly, dispersion-accounting DFT methods) computational methods are often tested against these databases and quite often initially parameterized to reproduce these data. Therefore, these datasets represent benchmarks that help to validate a recently introduced method or to parameterize a new one. 

An overview of DFT benchmarking against various transition metal-related datasets is presented in Section 11.2.3.3. This brief benchmarking overview is aimed at discussing the performance of state-of-the-art DFT methods, which offer good accuracy in the prediction of properties of transition metal compounds. 

---