. 2018 Dec 26;5(1):57–64. doi: 10.1021/acscentsci.8b00551

Table 1. Mean Absolute Errors in the Representation of the Electron Density Using a Superimposition of Free Atoms (Proatomic Density) and the Optimized Basis Set Used in This Work (Basis Set Decomposition), Averaged over the Whole Training Set for the C₂ and C₄ Molecules^a.

graphic file with name oc-2018-00551h_0008.jpg

	⟨ε_ρ⟩ (%)
	C₂H₄	C₂H₆	C₄H₆	C₄H₁₀
proatomic	18.06	19.23	16.79	18.13
basis set	1.04	1.14	0.98	1.19

The graphic shows isosurfaces for the error in the electron density for proatomic (left) and basis set (right) representation, for a typical configuration of butane (red and blue isosurfaces correspond to an error of ±0.005 electrons Bohr⁻³, respectively).

Table 1. Mean Absolute Errors in the Representation of the Electron Density Using a Superimposition of Free Atoms (Proatomic Density) and the Optimized Basis Set Used in This Work (Basis Set Decomposition), Averaged over the Whole Training Set for the C2 and C4 Moleculesa.

Table 1. Mean Absolute Errors in the Representation of the Electron Density Using a Superimposition of Free Atoms (Proatomic Density) and the Optimized Basis Set Used in This Work (Basis Set Decomposition), Averaged over the Whole Training Set for the C₂ and C₄ Molecules^a.