This archive contains the coordinates for 20 conformers 
for each compound of the CD30 test set optimized at the 
GFN2-xTB (+ ALPB) level in gas-phase, water, and n-hexane,
respectively. They are provided in the following way:

The compounds are named according to the provided figure CD30.pdf.
Each folder contains three subfolders for gas-phase, water, and n-hexane, 
which contain the corresponding 20 conformers sorted according to their 
GFN2-xTB (+ALPB) single-point energy. 
Each coord.xyz file contains the respective r2SCAN-3c (+ COSMO-RS)
single-point energy.
The coordinates are provided in xyz file format.
