Properties and Quantum Topological Descriptors for Transition Metal Complexes
The TMtopo repository contains the latest updated version of the TMtopo
database, which consists of equilibrium geometries, quantum calculated
properties and quantum topological descriptors for a large number of first-row
transition metal complexes. All properties were calculated at the
TPSSh/Def2-TZVP level of theory and are provided in the form of a distributed
database (one ascii text file per entry). Some Python code exemplifying data
colecction and processing is also supplied in the example_code directory.
A paper describing TMtopo is currently being prepared, ans reference to that paper will be given as soon as possible. The following BibTeX entry should provide you with all the needed information:
@Electronic{TMtopo_2021,
author = {Filipe Teixeira},
title = {TMtopo - Properties and Quantum Topological Descriptors for Transition Metal Complexes },
year = {2017},
date = {2021-02-08},
url = {https://github.com/teixeirafilipe/TMtopo},
urldate = {2021-02-09}
}If you use TMtopo in your work, please reference this repository.