The Non-Covalent Interactions Atlas project aims to map a wide range of non-covalent interactions with a new generation data sets of benchmark interaction energies computed using advanced quantum-chemical methods. These data sets will be an order of magnitude larger than the previous state of the art while providing a true gold standard benchmark results. Separate data sets will focus on specific classes of non-covalent interactions in a defined part of the chemical space.

The data sets are available for download in a form that is as easy to use as possible – details can be found here. To simplify the use of the data sets even more, they are distributed as a part of the Cuby framework which allows automating the calculations of a whole data set.

GitHub The whole NCIA database is also available as a single GitHub Repository The repository also contains the results of the DFT-SAPT interaction energy decomposition contributed by E. Masumian and A. D. Boese.

NCIAtlas in numbers:

2964non-covalent complexes
19123geometries with CCSD(T)/CBS interaction energies

Important features of NCIAtlas data sets:

  • Accurate CCSD(T)/CBS interaction energies
  • Equilibrium geometries are verified minima
  • Data & metadata in machine-readable formats
  • Ready for automation using the Cuby framework
  • Predefined groups and subsets for reproducibility

Coverage of the periodic table:

No. of complexes containing the element

H He
Li Be B C N O F Ne
Na Mg Al Si P S Cl Ar
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
Cs Ba Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
Fr Ra Lr Rf Db Sg Bh Hs Mt Ds Rg Cn Nh Fl Mc Lv Ts Og

D1200 - London dispersion in an extended chemical space

D442×10 - London dispersion in an extended chemical space – dissociation curves

SH250×10 - sigma-hole interactions

R739×5 - Repulsive contacts in an extended chemical space

HB300SPX×10 - Hydrogen bonding extended to S, P and halogens

HB375×10 - Hydrogen bonding in organic molecules

IHB100×10 - Ionic hydrogen bonds in organic molecules