Table 2.
Data layout in the provided HDF5 file.
| Property | Key | Units |
|---|---|---|
| Reactant smiles | Rsmiles | |
| Product smiles | Psmiles | |
| Reactant single point energy | R_E | Hartree |
| Reactant enthalpy | R_H | Hartree |
| Reactant Gibbs free energy | R_F | Hartree |
| Product single point energy | P_E | Hartree |
| Product enthalpy | P_H | Hartree |
| Product Gibbs free energy | P_F | Hartree |
| Transition state single point energy | TS_E | Hartree |
| Transition state enthalpy | TS_H | Hartree |
| Transition state Gibbs free energy | TS_F | Hartree |
| Reactant geometry | RG | Å |
| Product geometry | PG | Å |
| Transition state geometry | TSG | Å |