QM Reference Energies, Gradients, Molecular Multipoles with Electrostatic Embedding

Dataset of QM reference properties for alanine dipeptide, nickel phosphine complexes, and pyridine-quinoline dimers
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Creator
Riniker, Sereinacc
Pultar, Felix
Thürlemann, Moritzcc
Gordiy, Igor
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Date
2024-11-29
Type
    Dataset
Data
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Rights / license
Creative Commons Attribution-ShareAlike 4.0 International
Abstract
Dataset of QM reference properties for alanine dipeptide (100'000 datapoints), nickel phosphine complexes (69'375 datapoints), and pyridine and quinoline dimers (71'040 datapoints) solvated in water, benzene, and dichloromethane, respectively. Conformations were generated with Gromos/GFN2-xTB and Q Show more
Permanent link
https://doi.org/10.3929/ethz-b-000707814
Contributors
Contact person: Riniker, Sereinacc
Data collector: Pultar, Felix
Data collector: Thürlemann, Moritzcc
Data collector: Gordiy, Igor
Research group: Riniker, Sereinacc
Publisher
ETH Zurich
Software
Conformations were generated with Gromos/GFN2-xTB and QM calculations were run with Orca/5.0.3 (alanine dipeptide) and Orca/5.0.4 (nickel phosphine complexes and pyridine and quinoline dimers).
Organisational unit
02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.
Funding
212732 - Combining Molecular Dynamics and Machine Learning for Free Energy Calculation with Quantum-Mechanical Accuracy (SNF)
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