High accuracy QM data for dimers of water with self, Cl- ion, Na+ ion, Li+ ion, acetate ion, acetamide, and n-methylacetamide

The dataset is the large dataset of quantum-mechanically calculated dimers. QM calculated dimers of water with itself, Cl- ion, Na+ ion, Li+ ion, acetate ion, acetamide, n-methyl-acetamide. This is a subset of dimers that has been used in the published work: https://doi.org/10.1021/jacs.3c07628 . Total count of all the dimers is around 535 thousand configurations. The dimer energetics were calculated with silver standard and using counter-poise correction. The silver standard is MP2/CBS energies calculated and by extrapolating MP2/aug-cc-pvtz->MP2/aug-cc-pvqz + post-mp2 correction CCSD(T)/aug-cc-pvdz-MP2/aug-cc-pvdz. The configurations of dimers are presented in .hin format. Description of the hin format is here (https://wiki.jmol.org/index.php/File_formats/Formats/HIN). All coordinates in the hin files are in the angstrom units. Each hin file has two comment tags that describe energies of this configurations:

1) ";conf-ccmp2-EnergyDimer(KCAL/MOL)" - which is the total silver standard energy in kcal/mol units

2) ";conf-CCSDt-mp2-correction-added-to-EN-and-DS(KCAL/MOL)" - which is the post-mp2 correction =CCSD(T)/aug-cc-pvdz-MP2/aug-cc-pvdz