Non-Covalent Interactions Atlas benchmark data sets 5: London dispersion in an extended chemical space

Abstract

The Non-Covalent Interactions Atlas (www.nciatlas.org) has been extended with two data sets of benchmark interaction energies in complexes dominated by London dispersion. The D1200 data set of equilibrium geometries provides...

Non-covalent interactions atlas benchmark data sets 4: σ-hole interactions

“…1 This procedure has been shown to yield a negligible error in the order of units of cal/mol, but it makes it possible to accelerate the benchmark calculations considerably. 1,4 At the ''silver level'', MP2 is extrapolated from aug-cc-pVTZ and aug-cc-pVQZ, and DCCSD(T) is computed in aug-cc-pVDZ. All the calculations of interaction energies employ the counterpoise correction 35 for the basis set superposition error.…”

“…It aims to map different classes of non-covalent interactions in a chemical space larger than previously considered. The database currently covers hydrogen bonds, 1,2 repulsive contacts 3 and London dispersion 4 with more than 16 000 data points.…”

“…Other classes of interactions involving the elements defining the SH250Â10 data set (except for Se and As) are now covered by the other NCIA data sets spanning a similar chemical spacehydrogen bonds by the HB300SPXÂ10 set, 2 repulsive contacts by the R739Â5 set 3 and London dispersion by the D1200 and D442Â10 data sets. 4 Since these data sets have been constructed to exclude s-hole interactions, they provide information complementary to SH250Â10. This is important e.g.…”

Modeling coarse-grained van der Waals interactions using dipole-coupled anisotropic quantum Drude oscillators

“…To further our investigation, we have chosen 120 small (number of atoms < 10) molecular systems from D442X10 dataset [32]. These include systems of diverse electronic natures such as noble gas atoms, P 4 (number of atoms = 4), CH n X n (n = 1,2,3; X=halogens and number of atoms = 5), S 6 (number of atoms = 6) etc.…”

“…In this work, we have focused our investigation on understanding the effects of higher-order multipoles and an anisotropic damping function. To this end, we analyzed the results from our method for the A24 dataset [31] and a sub-set of complexes taken from the NCI-Atlas dataset (D442x10) [32]. We have chosen systems where the total number of atoms is < 10.…”