Fig. 5 | Scientific Data

Fig. 5

From: Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br

Fig. 5

Distribution plots of 12 DFT (ωB97X-D3/cc-pVDZ) calculated energetics out of the various properties reported in the VQM24 dataset. (H) in the titles indicate thermodynamic quantities calculated via the harmonic approximation. The electrostatic potential (ESP) at nuclei plot shows the sum of the ESP values at each nucleus within a molecule. Units are mentioned in the x-axis labels.

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