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CMolsT-org Quantum Chemical Test Set
This is a set of 5 archetypes and 11 prototypes found using topological descriptors. Geometries have been optimised at the wB97X-D3/6-31G*(d) level of theory and have been taken from CCCBDB. All files are in XYZ format, and the naming convention is ID_A.xyz or ID_P.xyz, where ID is the unique ID number and A (or P) denotes archetype (or prototype).... more Archetypes were found using archetypal analysis and prototypes were found using k-means clustering. A table is provided in the supporting documents with ID, casno, charge and multiplicity information. less
Theoretical and Computational Chemistry not elsewhere classified
10 Feb 2014
30 Jun 2017
quantum chemical methods
Structures taken from the Computational Chemistry Comparison and Benchmark Database (CCCBDB, http://cccbdb.nist.gov/)
CSIRO Data Licence
Australian National University (Australia), CSIRO (Australia)
Swann, Ellen; Fernandez Llamosa, Michael; Barnard, Amanda; Coote, Michelle (2017): CMolsT-org Quantum Chemical Test Set. v1. CSIRO. Data Collection.
All Rights (including copyright) CSIRO 2017.
The metadata and files (if any) are available to the public.
SCS - Research+ Funded award and student
Dr Amanda S Barnard
Office of the Chief Executive (OCE) Science Leader
Quantum Chemical Test Sets
A collection of coordinates for use as inputs for benchmarking electronic structure methods
Michael Fernandez Llamosa
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