TS 6-9, angle scan => TS G = -773.734038 , Ph mig, epimer G = -773.735197

DOI: 10.14469/hpc/12682 Metadata

Created: 2023-06-13 07:10

Last modified: 2024-06-23 08:42

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
3670-6-2-7-3.gjf 2KB chemical/x-gaussian-input Gaussian input file
3670-6-2-7-3.log 352KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 6MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 16MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14359 Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-SVP

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/13313 Def2-TZVPP

Subject Keywords

KeywordValue
Gibbs_Energy -773.735197
inchi InChI=1S/C20H21/c1-3-7-15(8-4-1)18-13-14-19(18)20(17-11-12-17)16-9-5-2-6-10-16/h1-10,17-18,20H,11-14H2/t18-,20+/m1/s1
inchikey CTSZQXRCEVZGLK-QUCCMNQESA-N

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