PubChemQC B3LYP/6-31G*//PM6 Data Set: The Electronic Structures of 86 Million Molecules Using B3LYP/6-31G* Calculations-Reference-Cited by-同舟云学术

PubChemQC B3LYP/6-31G*//PM6 Data Set: The Electronic Structures of 86 Million Molecules Using B3LYP/6-31G* Calculations

Published:2023-09-07 Issue:18 Volume:63 Page:5734-5754
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Nakata Maho¹^ORCID,Maeda Toshiyuki²^ORCID

Affiliation:

1. RIKEN Cluster for Pioneering Research, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan

2. Software Technology and Artificial Intelligence Research Laboratory, Chiba Institute of Technology, 2-17-1 Tsudanuma, Narashino, Chiba 275-0016, Japan

Funder

Japan Society for the Promotion of Science

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00899

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5. Chemical Abstracts Service, CAS Registry and CAS RN FAQs. Retrieved 2023-08-20; http://www.cas.org/content/chemical-substances/faqs.

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