The tar ball contains 11 structure files in the .xyz format and 8 data files in the .dat format.

Structure Files:

cinch_fps_training.xyz : Cinchona catalysts structures used for the training of the ML model
cinch_reservoir_DFTB-SK.xyz : Cinchona catalysts structures of the reservoir (level of theory DFTB3-SK)
cinch_resH-RE_ML-DLPNO-CCSDT.xyz : Cinchona catalysts structures at estimated DLPNO-CCSD(T)/CBS (obtained upon resH-RE simulation)
cinch_resH-RE_ML-PBE0-D3_Chloroform_SMD.xyz : Cinchona catalysts structures at PBE0-D3 with implicit solvation (Chloroform) (obtained upon resH-RE simulation)
cinch_resH-RE_ML-PBE0-D3.xyz : Cinchona catalysts structures at PBE0-D3 (obtained upon resH-RE simulation)
dithia_fps_training.xyz : Dithiacyclophane structures used for the training of the ML model
dithia_reservoir_DFTB-SK.xyz : Dithiacyclophane structures of the reservoir (level of theory DFTB3-SK)
dithia_resH-RE_ML-DLPNO-CCSDT.xyz : Dithiacyclophane structures at estimated DLPNO-CCSD(T)/CBS (obtained upon resH-RE simulation)
dithia_resH-RE_ML-PBE0-D3_Chloroform_SMD.xyz : Dithiacyclophane structures at PBE0-D3 with implicit solvation (Chloroform) (obtained upon resH-RE simulation)
dithia_resH-RE_ML-PBE0-D3.xyz : Dithiacyclophane structures at PBE0-D3 (obtained upon resH-RE simulation)
dithia_T-RE_PBE0-D3.xyz : Dithiacyclophane structures at PBE0-D3 (obtained using the T-RE simulation)

Data Files:

cinch_fps_DFTB-SK.dat (1 column txt file) : Cinchona catalysts energies at DFTB3-SK used for the training of the ML model
cinch_fps_DLPNO_CCSDT_CBS.dat (1 column txt file) :  Cinchona catalysts energies at estimated DLPNO-CCSD(T)/CBS used for the training of the ML model
cinch_fps_PBE0-D3.dat (1 column txt file) :  Cinchona catalysts energies at PBE0-D3 used for the training of the ML model
cinch_fps_PBE0-D3_SMD_Chloroform.dat : Cinchona catalysts energies at PBE0-D3 with implicit solvation (Chloroform) used for the training of the ML model
dithia_fps_DFTB-SK.dat : Dithiacyclophane energies at DFTB3-SK used for the training of the ML model
dithia_fps_DLPNO_CCSDT_CBS.dat : Dithiacyclophane energies at estimated DLPNO-CCSD(T)/CBS used for the training of the ML model
dithia_fps_PBE0_D3.dat : Dithiacyclophane energies at PBE0-D3 used for the training of the ML model
dithia_fps_PBE0_D3_SMD_Chloroform.dat : Dithiacyclophane energies at PBE0-D3 with implicit solvation (Chloroform) used for the training of the ML model