Table 1.

An overview of RedDB data tables.

Table Name	Table Description	Data Source
atomicProperties	Atomic properties from DFT SPE calculations (e.g. NMR shielding constants, Fukui indices for HOMO and LUMO, etc.)	Jaguar DFT SPE output file
chCalc	Moments from quantum mechanical wavefunction, electrostatic potential charges, and Mulliken charges (gas and solution phase)	Jaguar DFT SPE output file
cpolarCalc	Polarizability and hyperpolarizability results from coupled perturbed HF (cpolar) method	Jaguar DFT SPE output file
functionalGroup	Stoichiometric information on chemical functional groups	User-defined folder name
job	Meta-information of calculation outputs	Jaguar DFT OPT and SPE output files
jobSetting	Information on software version and calculation settings and parameters	Jaguar DFT OPT and SPE output files
molecule	Identifiers of molecules (SMILES and InChIKey)	SMILES output file
moleculeInfo	Stoichiometric information of the molecules	Jaguar DFT SPE output file
optimizationGeometry	Initial and final 3D geometries of molecules from DFT OPT	Jaguar DFT OPT output file
optimization	Convergence level and results from DFT OPT calculations	Jaguar DFT OPT output file
otherInfo	Additional information (e.g. nuclear repulsion energy, point group used for calculations, and molecular point group)	Jaguar DFT SPE output file
pbfCalc	Results from DFT SPE calculations with the PBF solvation model included	Jaguar DFT SPE output file
reaction	Redox reaction related information	Reaction-based Enumeration tool output file
solubility	ML-predicted solubility data of compounds	AqSolPred output file
scfCalc	Self-consistent field results from SPE calculations (gas and solution)	Jaguar DFT SPE output file

For each data table, the table name, a brief description of the contents, and the original data source from where the data has been extracted, are shown.