77 datasets found

All primary data files and processed data of the calculations contributing to the journal article. The input and output files of each case are given in one directory.

In this work we do a full classification of symmetry-protected persistent spin textures in 230 space groups of nonmagnetic materials using representation theory, and propose 3...

This dataset contains several optimized structures, and single point calculations, of several transition metal complexes which contain different types of covalent metal-ligand...

Highly accurate Density Functional Theory (GGA-PBE and hybrid-PBE0) total energies, atomization energies and dipole moments computed with four different electronic structure...

Experimental data and software corresponding to the publication: "Magnetospectroscopic Studies of a Series of Fe(II) Scorpionate Complexes: Assessing the Relationship between...

Intermolecular interactions play an important role for the understanding of catalysis, biochemistry and pharmacy. Double-hybrid density functionals (DHDFs) combine the proper...

The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions...

Accurately describing intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has resulted in numerous benchmark databases over the past...

Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudo-potentials, and plane...

This dataset contains all data generated during the study titled "Fischer-Tropsch Catalysis of Fe13 Nanoclusters on SiO2 Surfaces in Outer Space: A Quantum Mechanical Study." It...

Dataset of outputs produced by DFT and KMC simulation described in the associated paper. KMC data: Adsorption distribution (Ad_mov_01.pdb to Ad_mov_10.pdb) Surface...

This repository contains the Kohn-Sham density functional theory (KS-DFT) and path-integral Monte-Carlo (PIMC) data used in the journal publication "The relevance of...

XYZ structures and trajectories for Cytochrome C modeling at the level of Density Functional Theory.

XYZ structures and trajectories for MoS-ions and molecules modeling, as well as the molecular dynamics at the level of Density Functional Theory.

All primary data files and processed data of the calculations contributing to the journal article. The input and output files of each case are given in one directory.

All primary and processed data of the DFT calculation for the journal article. Each calculation (input and output files) is contained in one directory. Gaussian, 16 Revision B.01

All primary data files and processed data of the journal article from Kästner group. The input and output of each DFT calculation in one directory.

This dataset includes all relevant files from all theoretical calculations at DFT level and semi-empirical GFN2-xTB level. The file "complex_solvation.tgz" includes all...

All primary data files and processed data of the journal article from Kästner group. Turbomole input and output files for all calculations used in the paper, one directory per...

All primary data files and processed data of the journal article from Kästner group (DFT calculations).