Bergmann cyclisation, (CH2)5 IRC forward

DOI: 10.14469/hpc/14532 Metadata

Created: 2024-08-13 06:22

Last modified: 2024-08-15 07:23

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
bergmann-(CH2)5.gjf 1KB chemical/x-gaussian-input Gaussian input file
bergmann-(CH2)5.log 992KB chemical/x-gaussian-log Gaussian log file
EHAJOM.fchk 17MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 33MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14546 Mechanism of the Masamune-Bergman reaction

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/14530 IRC reverse

Subject Keywords

KeywordValue
inchi InChI=1S/C11H12/c1-2-6-10-8-4-5-9-11(10)7-3-1/h4-5H,1-3,6-7H2
inchi InChI=1S/C11H12/c1-2-4-6-8-10-11-9-7-5-3-1/h1-2H,7-11H2
inchi InChI=1S/C11H12/c1-2-6-10-8-4-5-9-11(10)7-3-1/h4-5H,1-3,6-7H2
inchikey CKSMNTDYKJZYDO-UHFFFAOYSA-N
inchikey KENWFWMNJCKCOE-UHFFFAOYSA-N
inchikey CKSMNTDYKJZYDO-UHFFFAOYSA-N

Edit