TS 5 to 6, G = -773.718632, IRC Cp rotamer TS G = -773.730759 IRC ==> Def2-TZVPP G = -774.569691

DOI: 10.14469/hpc/13316 Metadata

Created: 2023-09-26 15:17

Last modified: 2024-06-23 08:38

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-16-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-16-2.log 929KB chemical/x-gaussian-log Gaussian log file
checkpoint-16.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/13304 Def2-SVP

Subject Keywords

KeywordValue
Gibbs_Energy -774.569691
inchi InChI=1S/C20H21/c1-3-7-16(8-4-1)15-20(13-14-20)19(18-11-12-18)17-9-5-2-6-10-17/h1-10,15,18-19H,11-14H2/t19-/m0/s1
inchi InChI=1S/C20H21/c1-3-7-14(8-4-1)18(16-11-12-16)20-13-17(20)19(20)15-9-5-2-6-10-15/h1-10,16,18-19H,11-13,17H2/t18-,19+,20-/m0/s1
inchi InChI=1S/C20H21/c1-3-7-16(8-4-1)15-20(13-14-20)19(18-11-12-18)17-9-5-2-6-10-17/h1-10,15,18-19H,11-14H2/t19-/m0/s1
inchikey DPPQSMWJKMUXTL-ZCNNSNEGSA-N
inchikey OWFSMBVJDDEYRN-IBGZPJMESA-N

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