AIMEl-DB: Atomic Properties for 44K small organic molecules

AIMEl-DB: Atomic Properties for 44K small organic molecules

This dataset comprises atomic properties of 44K (44 470) molecules selected from the QM9 database. The file names are based on the same indexing system used for QM9. 

This dataset includes four types of files:

.com FilesInput files for Gaussian 16. Simple-point energy calculations were carried out using the keywords# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx

.log FilesOutput files from Gaussian 16 calculation with the aformentioned parameters.

.wfx FilesWave function files from Gaussian 16 calculation. These files were used as inputs for QTAIM calculations. 

.sumviz FilesOutput file from AIMAll software. The keywords used for the calculations wereaimqb -nogui -scp=false -nproc=8 -naat=4 input.wfxEach .sumviz file contains more than 30 properties based on the Quantum Theory of Atoms in Molecules (QTAIM).

.csv FilesThese files contain the results of a in-house treament of .sumviz data. They cointain two calculated atomic properties:

Total magnitude of the dipole moment, |mu|

Total magnitude of the quadrupole moment, |Q|

            and two extracted atomic properties:                  3.  Electronic Population, N                  4. Atomic Energy, E

The aimel_merged_44k.csv presents the concatenation of the 44 470 csv Files.

Additionaly, the aimel_merged_38k.csv presents the concatenation of the 38 876 csv Files. This file corresponds to the version 1.0 of the dataset. 

If you find this dataset useful, please cite the original paper:

Meza-González, B., Ramírez-Palma, D.I., Carpio-Martínez, P. et al. Quantum Topological Atomic Properties of 44K molecules. Sci Data 11, 945 (2024). https://doi.org/10.1038/s41597-024-03723-0