Toluene PBE0 dataset (1000 points)

This file contains a set of outputs for PBE0/6-311G* single-point calculations performed with the Orca quantum chemistry program. The dataset is split into two folders, one for "energies-only" calculations (nograd_1k_orca directory), and another one for the energies and gradients calculati...

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Bibliographic Details
Main Authors: Max Pinheiro (101225), Fuchun Ge (6550595), Nicolas Ferré (1299951), Pavlo O. Dral (6981281), Mario Barbatti (9665075)
Format: Dataset
Language:unknown
Published: 2021
Subjects:
Computational Chemistry
Potential energy surface scan
Density Functional Theory calculations
Orca
Online Access:https://doi.org/10.6084/m9.figshare.14672910
Description
Summary:This file contains a set of outputs for PBE0/6-311G* single-point calculations performed with the Orca quantum chemistry program. The dataset is split into two folders, one for "energies-only" calculations (nograd_1k_orca directory), and another one for the energies and gradients calculations (nograd_1k_orca directory). The calculations were performed for 1000 molecular geometries randomly selected from the original toluene dataset available in the MD17 database.

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