Description of files:
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In all cases, six polarizability elements are given in the order axx ayy azz axy axz ayz
In all cases, three dipole moments are given in the order dx dy dz
In all cases, six traceless quadrupole moments are given in the order qxx qyy qzz qxy qxz qyz

qm7b_coords.xyz
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This contains the 7211 molecules from the QM7b dataset in extended-xyz format, arranged according to a farthest-point sampling scheme, with the dipole polarizability given in the header, as computed by linear response coupled cluster (ccsd_pol) and density functional theory with the B3LYP (b3lyp_pol) or SCAN0 (scan0_pol) functional. The ccsd_pol and b3lyp_pol values were obtained with v1.1 of the Psi4 code, and the scan0_pol values obtained using Q-Chem v5.0. In all cases, the d-aug-cc-pVDZ basis set was used.

showcase_1_coords.xyz
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This contains the 52 molecules from a showcase dataset (including nucleobases, amino acids, simple sugars, drug molecules and C8 hydrocarbons) in extended-xyz format, with the dipole polarizability given in the header, as computed by linear response coupled cluster (ccsd_pol) and density functional theory with the B3LYP (b3lyp_pol) or SCAN0 (scan0_pol) functional. The ccsd_pol and b3lyp_pol values were obtained with v1.1 of the Psi4 code, and the scan0_pol values obtained using Q-Chem v5.0. In all cases, the d-aug-cc-pVDZ basis set was used.

showcase_2_coords.xyz
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This contains the 12 molecules from a showcase dataset (including alkenes, acenes and C60 fullerene) in extended-xyz format, with the dipole polarizability given in the header, as computed by linear response coupled cluster (ccsd_pol) and density functional theory with the B3LYP (b3lyp_pol) functional. These values were obtained with v1.1 of the Psi4 code.

CCSD_daDZ.tar.gz
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This contains the 7,211 molecules from the QM7b database and the 52 molecules from the AlphaML showcase dataset (including nucleobases, amino acids, simple sugars, drug molecules and C8 hydrocarbons) in extended-xyz format (as well as their corresponding output files), with the isotropic dipole polarizability, anisotropic dipole polarizability, 6 dipole polarizability components, (unrelaxed) dipole moments, (unrelaxed) traceless quadrupole moments, HF total energy, MP2 same-spin correlation energy, MP2 opposite-spin correlation energy, CCSD same-spin correlation energy, and CCSD opposite-spin correlation energy given in the header. All the properties were computed by linear response coupled cluster theory and d-aug-cc-pVDZ basis set with v1.1 of the Psi4 code. All the properties have units in au.

B3LYP_daDZ.tar.gz/B3LYP_daTZ.tar.gz/SCAN0_daDZ.tar.gz
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This contains the 7,211 molecules from the QM7b database and the 52 molecules from the AlphaML showcase dataset (including nucleobases, amino acids, simple sugars, drug molecules and C8 hydrocarbons) in extended-xyz format (as well as their corresponding output files), with the isotropic dipole polarizability, anisotropic dipole polarizability, 6 dipole polarizability components, 3 dipole moments, 6 traceless quadrupole moments, DFT total energy, HOMO energy, and LUMO energy given in the header. All the properties were computed by Density Functional Theory (with corresponding functionals) and d-aug-cc-pVDZ (or d-aug-cc-pVTZ) basis set with v1.1 of the Psi4 code (for B3LYP functional) and Q-Chem v5.0 (for SCAN0 functional). All the properties have units in au. Note: In the archive for SCAN0 calculations, the *_grnd.out files are for the ground state calculations.