Automated calculation of data sets

Cuby can be used for automation of calculations of predefined data sets. This is handled by the dataset protocol which builds and runs all the necessary calculations and processes the results, comparing them to the benchmark data provided in the definition of the data set. The calculations of the individual items can be paralellized.

Cuby is distributed with a collection of data sets described below and the users can build their own data sets.

Important information!

The R160x6 data set contained wrong reference values, and it was withdrawn from Cuby until the issue is fixed.

Data sets available

3B69CCSD(T)/CBS three-body energies in 23x3 trimers[1]
3B69_dimersAll dimers from the 3B69 set of trimers[2]
A24Accurate CCSD(T)/CBS interaction energies in small noncovalent complexes[3]
Bauza2013Halogen, chalcogen and pnicogen bonds[4]
Charge_transferCCSD(T)/CBS interaction energies in charge-transfer complexes[5][6]
HB104Diverse set of hydrogen bonds of O and N in organic molecules[46][47]
Ionic_H-bondsIonic hydrogen bonds - dissociation curves[48]
L7CCSD(T) or QCISD(T) interaction energies in large noncovalent complexes[49]
MPCONF196Conformation energies of peptides and macrocyclic compounds[50]
Pecina2015Chalcogen and pnicogen bonds of heteroboranes[51]
Peptide_FGGCSCD(T)/CBS conformation energies of FGG tripeptide[52]
Peptide_GFACSCD(T)/CBS conformation energies of GFA tripeptide[53]
Peptide_GGFCSCD(T)/CBS conformation energies of GGF tripeptide[54]
Peptide_WGCSCD(T)/CBS conformation energies of WG dipeptide[55]
Peptide_WGGCSCD(T)/CBS conformation energies of WGG tripeptide[56]
S12LInteraction energies in large noncovalent complexes derived from experiment[57]
S66CCSD(T)/CBS interaction energies in organic noncovalent complexes[58][59]
S66a8CCSD(T)/CBS interaction energies in organic noncovalent complexes - angular displacements[60]
S66x8CCSD(T)/CBS interaction energies in organic noncovalent complexes - dissociation curves[61]
Sulfur_x8CCSD(T)/CBS interaction energies in complexes featuring sulfur[62]
W4-17High-level theoretical atomization energies[63]
X40CSCD(T)/CBS interaction energies of halogenated molecules[64]
X40x10CSCD(T)/CBS interaction energies of halogenated molecules - dissociation curves[65]

GMTKN30 data sets

The GMTKN30 collection of data sets by S. Grimme is available in Cuby. The original data were converted automatically to the format Cuby uses; as a result the data sets miss some fancy features such as nice names of the systems.

We have validated the GMTKN datasets against the original DFT results by Grimme (with exception of G21EA and WATER27 for which the published data were calculated in a modified basis set). Only in the SIE11 data set, there is one point (the last entry) where our result does not agree with Grimme's DFT data (but is closer to the reference).

GMTKN_ACONFrelative energies of alkane conformers[7]
GMTKN_ADIM6interaction energies of n-alkane dimers[8]
GMTKN_AL2Xdimerization energies of AlX3 compounds[9]
GMTKN_ALK6fragmentation and dissociation reactions of alkaline and alkaline−cation−benzene complexes[10]
GMTKN_BH76barrier heights of hydrogen transfer, heavy atom transfer, nucleophilic substitution, unimolecular, and association reactions[11][12]
GMTKN_BH76RCreaction energies of the BH76 set[13][14]
GMTKN_BHPERIbarrier heights of pericyclic reactions[15]
GMTKN_BSR36bond separation reactions of saturated hydrocarbons[16][17]
GMTKN_CYCONFrelative energies of cysteine conformers[18]
GMTKN_DARCreaction energies of Diels−Alder reactions[19]
GMTKN_DC9nine difficult cases for DFT[20]
GMTKN_G21EAadiabatic electron affinities[21]
GMTKN_G21IPadiabatic ionization potentials[22]
GMTKN_G2RCreaction energies of selected G2-97 systems[23]
GMTKN_HEAVY28noncovalent interaction energies between heavy element hydrides[24]
GMTKN_IDISPintramolecular dispersion interactions[25][26]
GMTKN_ISO34isomerization energies of small and medium-sized organic molecules[27]
GMTKN_ISOL22isomerization energies of large organic molecules[28]
GMTKN_MB08-165decomposition energies of artificial molecules[29][30]
GMTKN_NBPRColigomerizations and H2 fragmentations of NH3-BH3 systems; H2 activation reactions with PH3-BH3 systems[31][32]
GMTKN_O3ADD6reaction energies, barrier heights, association energies for addition of O3 to C2H4 and C2H2[33]
GMTKN_PAadiabatic proton affinities[34][35]
GMTKN_PCONFrelative energies of phenylalanyl−glycyl−glycine tripeptide conformers[36]
GMTKN_RG6interaction energies of rare gas dimers[37]
GMTKN_RSE43radical stabilization energies[38]
GMTKN_S22binding energies of noncovalently bound dimers[39][40]
GMTKN_SCONFrelative energies of sugar conformers[41][42]
GMTKN_SIE11self-interaction error related problems[43]
GMTKN_W4-08atomization energies of small molecules[44]
GMTKN_WATER27binding energies of water, H+(H2O)n and OH−(H2O)n clusters[45]