Fig. 3: Analog of the isomers for (H2O)8 and C8H8 (O, red; H, light gray). | Nature Communications

Fig. 3: Analog of the isomers for (H2O)8 and C8H8 (O, red; H, light gray).

From: Infrared spectroscopic study of hydrogen bonding topologies in the smallest ice cube

Fig. 3

Relative energies from MP2/AVDZ and DLPNO-CCSD(T)/AVTZ (in parenthesis) are listed in kcal/mol. The pseudo-cubic D2d structure of (H2O)8 can be viewed as consisting of one pair of electron between every two apex oxygen atoms, which bonding pattern is analogous to that in the Oh structure of cubane (Oh-C8H8) with each C–C bond containing two localized electrons.

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