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Figure 2
(a) The reference 1-RDM along the O–C–N–H path was calculated from CRYSTAL14. The reconstructed 1-RDMs with and without the DCP artificial data are shown, respectively, in the upper left and lower right corner of (b). The contours are drawn at [\pm 10^{-2}\times 2^{n}e] Å−3, [n\in[0,20]], where the positive (negative) contours are shown in solid (dashed) lines with blue (red) shades.

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ISSN: 2053-2733
Volume 80| Part 3| May 2024| Pages 249-257
https://doi.org/10.1107/S2053273324001645
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