Datasets › QTautobase
QTautobase
Equilibrium structures of the tautobase(reference) optimized at the level of theory of popular quantum chemical databases (QM9,PC9 and ANI-E). The structures were generated from the SMILES structures of the original publication and then optimized using Gaussian09. For simplicity, structures are divided on type 'A' and 'B'. The database consists of 1257 pairs (2514 molecules) for each database evaluated. The format of the database is .xyz
Benchmarks archive 2025-07-28
No leaderboard in the archive resolves to this dataset.
Papers archive 2025-07-28
No paper in the archive has a leaderboard row on this dataset; the archive counts 1 paper for it but never published that list.
Dataset loaders archive 2025-07-28
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Tasks archive 2025-07-28
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License archive 2025-07-28
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Modalities archive 2025-07-28
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Languages archive 2025-07-28
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Variants archive 2025-07-28
- QTautobase
1 variant name, as the archive lists them.
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