Benchmark Data Set of Crystalline Organic Semiconductors
experimental crystal structure is available for the entire data set, whereas zero-temperature unit cell volume can be reliably estimated for a subset of 28 crystals. Using this subset, we benchmark r2SCAN-D3 [...] comparable to the statistical uncertainty of experimental data at a fixed temperature, but the unit cell volume is systematically underestimated by 2% on average. The several times faster PBE-D3 provides [...] correct but overcompressed crystal structures unless the dispersion corrections are fitted by unit cell volume.