Published October 8, 2017
| Version v1
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
of molecular optimized geometries, frequencies, thermochemistry, polarizability and molecular electric 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 (grant 2013-5947) and for grants of computer time (SNIC2015-16-33, SNIC2016-34-44) through the High Performance Computing Center North in Umeå, Sweden.
Files
Files
(2.9 GB)
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