[综合交流] Benchmark Energy & Geometry Database

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发表于 Post on 2020-1-3 14:17:08 | 只看该作者 Only view this author 回帖奖励

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The Benchmark Energy & Geometry Database (BEGDB) collects results ofhighly accurate QM calculations of molecular structures, energies andproperties. These data can serve as benchmarks for testing andparameterization of other computational methods.

http://www.begdb.com/index.php

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[综合交流] Benchmark Energy & Geometry Database

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