Rsrc
J-GLOBAL ID:202010019636536524   Research Resource code:NBDC02194 Update date:Mar. 29, 2019

The Benchmark Energy & Geometry Database: BEGDB

The Benchmark Energy & Geometry Database: BEGDB
Owning Organization:
  • Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences (IOCB)
Resource classification: Database
Tag (subject)  (1): Metabolite
Tag (data type)  (2): Interaction/Pathway ,  3D structure
Species (1): All (NCBI Taxonomy ID: 1)
Overview:
Benchmark CCSD(T)/ complete basis set limit calculations were collected into a database named BEGDB - Benchmark Energy and Geometry DataBase.

The BEGDB collects results of highly accurate QM calculations of molecular structures, energies and properties. These data can serve as benchmarks for testing and parameterization of other computational methods.
Source: FAIRsharing
Record maintainer: See the corresponding part in the FAIRsharing record
Record license: Creative Commons Attribution and Share-alike (CC-BY-SA) International 4.0 license

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