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. 2020 May 8;10:7816. doi: 10.1038/s41598-020-64261-4

Table 1.

Number of electrons, nVvdWe, within vdW volumes (VvdW) coming from local basis set electron density for each of the three vdW dimers: acetone (AC), adipic acid (AA) and maleic acid (MA).

AC AA MA
nVvdWe 0.1692 0.0566 0.0333
SAPT Total −5.697 −25.417 −29.080
Ele. −5.008 −18.686 −17.526
Exch. 13.309 16.331 25.063
Ind. −2.833 −4.306 −6.360
Disp. −11.166 −18.757 −22.305

Note that symmetry-adapted perturbation theory (SAPT) energies are given in kJ/mol. The SAPT energy is decomposed into electrostatic (ele.), exchange (exch.), inductive (ind.) and dispersion (disp.) contributions.