nti-Bredt 4 NMR

DOI: 10.14469/hpc/14899 Metadata

Created: 2025-01-05 17:18

Last modified: 2025-01-08 16:52

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
bredt4.gjf 1KB chemical/x-gaussian-input Gaussian input file
bredt4.log 48KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 8MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 16MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14898 Molecules of the Year - 2024. A crystal structure perspective on anti-Bredt olefins.

Subject Keywords

KeywordValue
inchi InChI=1S/C9H10Br2/c10-9(11)7-4-5-1-2-6(3-5)8(7)9/h1,6-8H,2-4H2/t6-,7-,8+/m1/s1
inchikey ITKBYNWYIQGYOL-PRJMDXOYSA-N

Edit