Infinitene, C40, C44, C48 versions

DOI: 10.14469/hpc/10002 Metadata

Created: 2021-12-16 08:07

Last modified: 2022-03-21 15:22

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations of chiroptical properties

Files

FilenameSizeTypeDescription
LinkTW_results.txt 426 text/plain LinkTW Results from program LinkTW
infinitene-20-link.gjf 3KB chemical/x-gaussian-input pi-Ribbon for C34 pathway
infinitene-xray-link-14-C-D2.xyz 1KB chemical/x-xyz pi-Ribbon for C14 pathway
infinitene-34-link.xyz 3KB chemical/x-xyz pi-Ribbon for C34 pathway

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Members

DOIDescription
10.14469/hpc/10000 Infinitene, optrot, D2 C48 (4n)
10.14469/hpc/10001 Infinitene, optrot, D2 C40 (4n)
10.14469/hpc/10037 Infinitene, optrot, C2 C44 (4n+2)

Associated DOIs

Current dataset ...DOIDescription
References 10.6084/m9.figshare.1207997.v3 LinkTW and LinkTWM Programs for computing Linking numbers, Twist and Writhe for cyclic annulenes.

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