Data for different functionals and reference data.

For the MP2 geometries at which these single points were performed the data is in the file "MP2_heavy-aug-cc-pVTZ_torsiondrive_data.json", and the data structure follows:

{"molecule index": {"metadata": {"mapped_smiles": "String of mapped smiles",
                                 "mol_charge": "molecular charge"
                                 "mol_multiplicity": "molecular multiplicity"
                                 "dihedral scanned": "list of dihedrals scanned, the four atom indices of the dihedral"},
                    "angles": [list of dihedral angles], 
                    "final_energies": [list of MP2 energies for each of the angle index in Hartree], 
                    "final_geometries": [3D geometry in units of bohr], 
                    "dipoles": [list of corresponding dipole vectors for each angle index in atomic units]] 

Most of the files were named as functional_basis_single_points_data.json. The data per functional and basis set combination is arranged as follows:

{"molecule index": {"angles": [list of dihedral angles], 
                   "total energies": [list of total energies (DFT+dispersion) for each of the angle index in Hartree],
                   "dft energies": [list of DFT energies in Hartree],
                   "dispersion energies": [list of dispersion energies wherever applicable in Hartree],
                   "dipoles": [list of corresponding dipole vectors for each angle index in atomic units]},
                   ...}

The data is in nested dictionary and can be read using

import json

data = json.load(open('file_name.json'))