MultiXC-QM9

This collection contains all the relevant data for the publication "Large dataset of molecular and reaction energies from multi-level quantum chemical methods". It includes the logfiles for the individual methods, atomic coordinates, reaction energies, bond change for reactions. It also contains the indices of the molecules of the QM9 dataset for which there was either charge separation or there was problem converting the cartesian coordinate to SMILES string. This collection contains the following items and files with the revision history:

1) Dataset structure and description (first online: 2023-09-29). The item contains one txt file: database_description.txt.

2) Indices of the QM9 molecules are not present in either the molecular or reaction datasets (First online: 2022-09-08). The item contains one txt file: failed_indices.dat containing the failed molecular indices.

3) Semi-empirical energies with XTB method of molecules (first online: 2022-09-08, version 2 uploaded: 2023-09-29). This item contains a file XTB.zip.

4) Atomization energies with all basis sets and functionals (first online: 2022-09-08). This item contains two files: molecules_qm9.csv and molecules_qm9.db.

5) DFT energies with TZP basis of molecules and bond lists (first online: 2022-09-08). This item contains one file: molecules_bonds_tzp_energies.csv.

6) Index of reactions, reactants, and products (first online: 2022-09-08). This item contains one file: reactions.csv.

7) Reaction energy for A<->B reactions (First online: 2022-09-08, version 2 uploaded: 2023-09-29). This item contains 50 csv files: Reactions_Node_1.csv to Reactions_Node_50.csv

8) DFT energies with DZP basis of the molecules (First online: 2022-09-08, version 2 uploaded: 2023-09-29). This item contains one file: DZP.zip.

9) DFT energies with SZ basis of the molecules (First online: 2022-09-08, version 2 uploaded: 2023-09-29). This item contains one file: SZ.zip.

10) Bond change for reactions and reaction energies (First online: 2022-09-08). This item contains one file: outputs.zip

11) DFT energies with TZP basis of the molecules (First online: 2022-09-08, version 2 uploaded: 2023-09-29). This item contains one file: TZP.zip.

12) xyz files of the QM9 molecules (First online: 2022-09-06). This item contains one zip file: xyzfiles.zip.