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.
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:
7 | datasets |
2964 | non-covalent complexes |
19123 | geometries 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:
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
- London dispersion driven complexes of organic elements, B, S, P, halogens and noble gases.
- Read the paper
- Browse the data set
- Download archive of geometries and benchmark results: original or from GitHub
D442×10 - London dispersion in an extended chemical space – dissociation curves
- London dispersion driven complexes of organic elements, B, S, P, halogens and noble gases – dissociation curves.
- Read the paper
- Browse the data set
- Download archive of geometries and benchmark results: original or from GitHub
SH250×10 - sigma-hole interactions
- Halogen, chalcogen and pnictogen bonds of Cl, Br, I, S, Se, P and As – dissociation curves.
- Read the paper
- Browse the data set
- Download archive of geometries and benchmark results: original or from GitHub
R739×5 - Repulsive contacts in an extended chemical space
- Repulsive contacts of organic elements, S, P, halogens and noble gases. Five-point dissociation curves.
- Read the paper
- Browse the data set
- Plots of element-pair specific errors of semiempirical QM methods
- Download archive of geometries and benchmark results: original or from GitHub
HB300SPX×10 - Hydrogen bonding extended to S, P and halogens
- Hydrogen bonds involving sulfur, phosphorus and halogens up to iodine. Ten-point dissociation curves.
- Read the paper
- Browse the data set
- Download archive of geometries and benchmark results: original or from GitHub
HB375×10 - Hydrogen bonding in organic molecules
- Hydrogen bonds of OH, NH and CH groups with O and N and a control group of complexes of the same molecules without H-bonds. Ten-point dissociation curves.
- Read the paper
- Browse the data set
- Download archive of geometries and benchmark results: original or from GitHub
IHB100×10 - Ionic hydrogen bonds in organic molecules
- Ionic hydrogen bonds in the HCNO chemical space. Ten-point dissociation curves.
- Read the paper
- Browse the data set
- Download archive of geometries and benchmark results: original or from GitHub