Data

CMolsC-org Quantum Chemical Test Set

Commonwealth Scientific and Industrial Research Organisation
Swann, Ellen ; Fernandez Llamosa, Michael ; Barnard, Amanda ; Coote, Michelle
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.4225/08/58bcf3005e549&rft.title=CMolsC-org Quantum Chemical Test Set&rft.identifier=https://doi.org/10.4225/08/58bcf3005e549&rft.publisher=Commonwealth Scientific and Industrial Research Organisation&rft.description=This is a set of 62 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). 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.&rft.creator=Swann, Ellen &rft.creator=Fernandez Llamosa, Michael &rft.creator=Barnard, Amanda &rft.creator=Coote, Michelle &rft.date=2017&rft.edition=v1&rft_rights=CSIRO Data Licence https://research.csiro.au/dap/licences/csiro-data-licence/&rft_rights=Data is accessible online and may be reused in accordance with licence conditions&rft_rights=All Rights (including copyright) CSIRO 2017.&rft_subject=coordinates&rft_subject=.xyz&rft_subject=test set&rft_subject=quantum chemical methods&rft_subject=benchmark&rft_subject=Theoretical quantum chemistry&rft_subject=Theoretical and computational chemistry&rft_subject=CHEMICAL SCIENCES&rft_subject=Theoretical and computational chemistry not elsewhere classified&rft.type=dataset&rft.language=English Access the data
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This is a set of 62 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). 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.

Available: 2017-03-06

Data time period: 2014-02-10 to 2017-06-30

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Subjects
.xyz | Chemical Sciences | Theoretical and Computational Chemistry | Theoretical and Computational Chemistry Not Elsewhere Classified | Theoretical Quantum Chemistry | benchmark | coordinates | quantum chemical methods | test set |

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Identifiers
ACN 633 798 857