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ZENODO
Dataset . 2024
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2024
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2024
License: CC BY
Data sources: Datacite
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QM9-OR: DFT Optimized Geometries and Optical Rotations for Selected QM9 Molecules

Authors: Zhou, Yilin; Mort, Brendan;

QM9-OR: DFT Optimized Geometries and Optical Rotations for Selected QM9 Molecules

Abstract

The QM9-OR data set consists of 121,416 molecules extracted from the original QM9 data set. For each molecule, the coordinate geometry is optimized using density functional theory, and the calculated specific rotations at three wavelengths using CAM-B3LYP/6-31G** are provided. The number of chiral centers and the absolute configurations are also provided for each molecule. Data set is a binary file in NumPy (npy) format. Each entry contains the following: index number, InChI identifier, Cartesian coordiantes, one-hot encoded atom type (H, C, N, O, F), chiral centers, and calculated optical rotations at 355 nm, 589.3 nm, and 633 nm.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
1
Average
Average
Average