README.md

The PubChemQC B3LYP/6-31G*//pm6 scripts

Just for a reference. Not for a production.

datasets

Whole datasets are available at https://nakatamaho.riken.jp/pubchemqc.riken.jp/b3lyp_pm6_datasets.html

Issues

You can submit Issues wrt to this The PubChemQC B3LYP/6-31G*//pm6 dataset as well

citation

@article{doi:10.1021/acs.jcim.3c00899,
author = {Nakata, Maho and Maeda, Toshiyuki},
title = {PubChemQC B3LYP/6-31G*//PM6 Data Set: The Electronic Structures of 86 Million Molecules Using B3LYP/6-31G* Calculations},
journal = {Journal of Chemical Information and Modeling},
volume = {63},
number = {18},
pages = {5734-5754},
year = {2023},
doi = {10.1021/acs.jcim.3c00899},
note ={PMID: 37677147},
URL = { https://doi.org/10.1021/acs.jcim.3c00899 },
eprint = { https://doi.org/10.1021/acs.jcim.3c00899 }
}

@misc{2305.18454,
Author = {Maho Nakata and Toshiyuki Maeda},
Title = {PubChemQC B3LYP/6-31G*//PM6 dataset: the Electronic Structures of 86 Million Molecules using B3LYP/6-31G* calculations},
Year = {2023},
Eprint = {arXiv:2305.18454},
}