TS 9-10a -773.725065 (IRC) Cp rotamer 2 TS G = -773.734655 IRC ==> Def2-TZVPP G = -774.572617

DOI: 10.14469/hpc/13317 Metadata

Created: 2023-09-26 15:18

Last modified: 2024-06-23 08:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-2-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-2-2.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint-2.fchk 34MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 58MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14360 Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-TZVPP

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/13305 Def2-SVP

Subject Keywords

KeywordValue
Gibbs_Energy -774.572617
inchi InChI=1S/C20H21/c1-3-7-17(8-4-1)19-13-14-20(19,15-16-11-12-16)18-9-5-2-6-10-18/h1-10,15-16,19H,11-14H2/t19-,20-/m0/s1
inchi InChI=1S/C20H21/c1-2-19(17-9-5-3-6-10-17)20(15-16-13-14-16)18-11-7-4-8-12-18/h3-12,15-16,19H,1-2,13-14H2/b20-15+/t19-/m0/s1
inchi InChI=1S/C20H21/c1-3-7-17(8-4-1)19-13-14-20(19,15-16-11-12-16)18-9-5-2-6-10-18/h1-10,15-16,19H,11-14H2/t19-,20-/m0/s1
inchikey WYBUTZKOSDFNBQ-AZGFIHASSA-N
inchikey QUOUPUGHAHUQSY-PMACEKPBSA-N

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