Table 1.
Number of electrons, , within vdW volumes () 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 | |
| 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.