|The Benchmark Energy & Geometry Database (BEGDB) collects results of highly accurate QM calculations of molecular structures, energies and properties. These data can serve as benchmarks for testing and parameterization of other computational methods. More information on the features of the database can be found here.||
S66 data set update | 2014-02-171 | 2 | 3 ...
The MP2C interaction energies were corrected, for details see the recently published errata to the S66 paper.
A set of 24 small complexes for which we report accurate extrapolation to the complete basis set limit at CCSD(T) level and further corrections for core correlation, relativistic effects and quadruple excitations at the CCSDT(Q) level.Show data | Details
These are seven large complexes (number of atoms: 48-112) stabilized mostly via dispersion interaction. This dataset was created in order to have new group of molecules which can be used for evaluation of accuracy of different quantum chemical methods inShow data | Details
38 water clusters containing 2 to 10 waters. Data set contributed by the group of G. C. Shields. (The data set was updated on Oct 14, 2014, fixing mismatch between energies and geometries in the original entry)Show data | Details
Set of interaction energies in 40 noncovalent complexes of organic halides, halohydrides and halogen molecules where the halogens participate in a variety of interaction types.Show data | Details
CCSD(T)/CBS interaction energies calculated in ten points along a dissociation curve of each of the complexes in the X40 dataset.Show data | Details
Set of interaction energies in 66 noncovalent complexes providing balanced coverge of different types of interactions found in organic molecules and biomolecules. DownloadsShow data | Details
CCSD(T)/CBS interaction energies calculated in eight points along a dissociation curve of each of the complexes in the S66 dataset. DownloadsShow data | Details
Hydrogen bonds featuring ionic groups common in biomolecules (carboxylate, ammonium, guanidinium and imidazolium) interacting with neutral donor/acceptors. The set is constructed analogously to the S66x8 data set and calculated at the same level.Show data | Details
Extension of S22 dataset featuring CCSD(T)/CBS interaction energies on four nonequilibrium geometries (displaced along intermolecular axis) for each S22 complexShow data | Details
A set of 22 small diverse complexes, contains balanced mix of hydrogen bonded and dispersion bonded complexes, designed as a benchmark set for reparametrization or validation of other methods.Show data | Details
Benchmark database on isolated small peptides containing an aromatic side chain (GFA, FGG, GGF, WG and WGG). Comparison between wave function and density functional theory methods and empirical force field.Show data | Details