Tag: PubChemQC
Showing 3 posts
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Publications 2023.09.07
Publications 2023.09.07
PubChemQC B3LYP/6-31G*//PM6 Data Set: The Electronic Structures of 86 Million Molecules Using B3LYP/6-31G* Calculations PubChemQC B3LYP/6-31G*//PM6 Data Set: The Electronic Structures of 86 Million Molecules Using B3LYP/6-31G* Calculations
Maho Nakata, Toshiyuki Maeda. PubChemQC B3LYP/6-31G*//PM6 Data Set: The Electronic Structures of 86 Million Mo... -
Publications 2020.10.26
Publications 2020.10.26
PubChemQC PM6: Data Sets of 221 Million Molecules with Optimized Molecular Geometries and Electronic Properties PubChemQC PM6: Data Sets of 221 Million Molecules with Optimized Molecular Geometries and Electronic Properties
Maho Nakata, Tomomi Shimazaki, Masatomo Hashimoto, and Toshiyuki Maeda. PubChemQC PM6: Data Sets of 221 Millio... -
Dataset 2020.09.08
Dataset 2020.09.08
PubChemQC PM6 Datasets: Large Scale Datasets of Semi-Empirical Quantum Chemical Calculations PubChemQC PM6 Datasets: Large Scale Datasets of Semi-Empirical Quantum Chemical Calculations
The PubChemQC PM6 datasets are large scale datasets of optimized molecular geometries and electronic propertie...