Published October 8, 2017
| Version v3
Dataset
Open
Alexandria Library
- 1. Uppsala Centre for Computational Chemistry, Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden
Description
The Alexandria library is as an open access quantum-chemical database containing optimized molecular structures, frequencies, thermochemistry, polarizability and electrostatic moments for organic and inorganic molecules. The name Alexandria highlights that we aim to collect "all" knowledge in the world, old and new, on molecular properties, just like the legendary library of Alexandria, since availability of data rapidly declines with time. This library will assist systematic development and training of empirical force fields for a broad range of molecules.
Notes
The Swedish research council is acknowledged for financial support to DvdS (grants 2013-5947, 2020-05059) and for grants of computer time (SNIC2015-16-33, SNIC2016-34-44, SNIC 2020-3-8, SNIC 2021-3-8) through the High Performance Computing Center North in Umeå, Sweden.
Files
Files
(10.3 GB)
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md5:9f8ee42fad6c792456ca247cf00ad4c3
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3.2 GB | Download |
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md5:7ff8068508d8bd10bc556eb7496553de
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4.2 GB | Download |
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md5:8b4404d3c0a7894b3e1b4432b5579937
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2.9 GB | Download |