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. 2020 Oct 16;11:5223. doi: 10.1038/s41467-020-19093-1

Table 2.

Energy errors (kcal mol−1) of the sML-HK maps for ethanol at conventionally optimized geometries.

MP2 anti MP2 gauche DFT anti DFT gauche CC anti CC gauche
EsMLDFT[nsMLDFT] 0.22 0.44 0.30 0.55 0.04 0.58
EsMLCC[nsMLDFT] 0.12 0.49 0.19 0.62 0.13 0.66
EsΔ-DFTCC[nsMLDFT] 0.06 0.01 0.06 0.02 0.01 0.01