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. 2021 Apr 22;17(5):2868–2885. doi: 10.1021/acs.jctc.1c00081

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© 2021 The Authors. Published by American Chemical Society

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Comparison of the SIE for the ethene and neon system with the neon atom at about 10 Å distance. The error is in millihartree and is given as Log₂(ΔE(ICE) – E(ICE^∞)], where E(ICE^∞) is the extrapolated approximate FCI energy for ethene and the exact FCI energy for the neon system summed together.