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CMolsT-org Quantum Chemical Test Set

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About this Collection

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


Quantum Chemistry Theoretical and Computational Chemistry not elsewhere classified


https://doi.org/10.4225/08/58bcf2cf53bbe


10 Feb 2014


30 Jun 2017


CSIRO Enquiries
CSIROEnquiries@csiro.au
1300 363 400

coordinates .xyz test set quantum chemical methods benchmark


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. https://doi.org/10.4225/08/58bcf2cf53bbe


All Rights (including copyright) CSIRO 2017.


The metadata and files (if any) are available to the public.

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About this Project

SCS - OCE, Phd and Students


Dr Amanda S Barnard Office of the Chief Executive (OCE) Science Leader


Liming Zhu


Quantum Chemical Test Sets


A collection of coordinates for use as inputs for benchmarking electronic structure methods


Calculation


Ellen Swann


Michael Fernandez Llamosa


Amanda Barnard


Michelle Coote


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