This csv file contains atomization energies of the molecules with TZP, SZ, and DZP basis sets. The data is both in CSV and SQLite format. This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986</p
The leading cause of error in standard coupled cluster theory calculations of thermodynamic properti...
This database contains simulated inelastic neutron scattering (INS) spectra for 10,000+ inorganic cr...
This archive contains the archive files of the Dyall basis sets for each basis set level (dz, tz, qz...
This dataset contains the log files from single-point energy calculations using DFT/TZP method using...
This zip file contains the log files corresponding to the 76 XC energies. The log files contains sin...
This dataset contains the bond types and numbers of each bond of each molecule. It also contains the...
This data is in support of our article 'Decomposing Chemical Space: Applications to the Machine Lear...
Crystal structure prediction datasets and calculated energies, supporting the publication "Mach...
Dataset of small molecules with up to 7 heavy atoms from the GDB-11 and GDB-13 datasets. For each mo...
Data used in the paper "Transferring Chemical and Energetic Knowledge Between Molecular Systems With...
AbstractAn accurate statistical energy function that is suitable for the prediction of protein struc...
Data set accompanying the publication "A simple and consistent quantum-chemical fragmentation scheme...
Bond changes for reaction and reaction energies for a few selected functionals with TZP basis for th...
Supplementary data for "From quantum alchemy to Hammett's equation: Covalent bonding from atomic ene...
This data set accompanies the publication "Accurate quantum-chemical fragmentation calculations for ...
The leading cause of error in standard coupled cluster theory calculations of thermodynamic properti...
This database contains simulated inelastic neutron scattering (INS) spectra for 10,000+ inorganic cr...
This archive contains the archive files of the Dyall basis sets for each basis set level (dz, tz, qz...
This dataset contains the log files from single-point energy calculations using DFT/TZP method using...
This zip file contains the log files corresponding to the 76 XC energies. The log files contains sin...
This dataset contains the bond types and numbers of each bond of each molecule. It also contains the...
This data is in support of our article 'Decomposing Chemical Space: Applications to the Machine Lear...
Crystal structure prediction datasets and calculated energies, supporting the publication "Mach...
Dataset of small molecules with up to 7 heavy atoms from the GDB-11 and GDB-13 datasets. For each mo...
Data used in the paper "Transferring Chemical and Energetic Knowledge Between Molecular Systems With...
AbstractAn accurate statistical energy function that is suitable for the prediction of protein struc...
Data set accompanying the publication "A simple and consistent quantum-chemical fragmentation scheme...
Bond changes for reaction and reaction energies for a few selected functionals with TZP basis for th...
Supplementary data for "From quantum alchemy to Hammett's equation: Covalent bonding from atomic ene...
This data set accompanies the publication "Accurate quantum-chemical fragmentation calculations for ...
The leading cause of error in standard coupled cluster theory calculations of thermodynamic properti...
This database contains simulated inelastic neutron scattering (INS) spectra for 10,000+ inorganic cr...
This archive contains the archive files of the Dyall basis sets for each basis set level (dz, tz, qz...
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