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Beilstein J. Org. Chem. 2018, 14, 919–929, doi:10.3762/bjoc.14.79
Graphical Abstract
Figure 1: The conformers of (a) water dimer and (b) HF dimer.
Figure 2: Schematic representation of strong pair excitations in the framework of the DLPNO-CCSD(T) method. E...
Figure 3: Dissociation curve of Conf1 of water dimer as a function of the H-bond distance. Its nearly linear ...
Figure 4: Decomposed HF energy terms (top), and correlation energy terms (bottom) of Conf1 of water dimer as ...
Figure 5: Comparison of total interaction, electrostatic interaction, and London dispersion energies calculat...