TS 6-9, Ph mig, Cp-rotamer, G = -773.735197 IRC mirror invert ==> Def2-TZVPP, G = -774.570927

DOI: 10.14469/hpc/13313 Metadata

Created: 2023-09-26 12:00

Last modified: 2024-06-23 08:13

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-12-3.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-12-3.log 810KB chemical/x-gaussian-log Gaussian log file
checkpoint-12.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/12682 Def2-SVP

Subject Keywords

KeywordValue
Gibbs_Energy -774.570927
inchi InChI=1S/C20H21/c1-3-7-15(8-4-1)17-11-14-20(17)18(16-9-10-16)19(20)12-5-2-6-13-19/h1-8,12-13,16-18H,9-11,14H2/t17-,18-,20-/m0/s1
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+/m0/s1
inchi InChI=1S/C20H21/c1-3-7-15(8-4-1)17-11-14-20(17)18(16-9-10-16)19(20)12-5-2-6-13-19/h1-8,12-13,16-18H,9-11,14H2/t17-,18-,20-/m0/s1
inchikey CTSZQXRCEVZGLK-AZUAARDMSA-N
inchikey NUUWHRIFAJXDMF-BJLQDIEVSA-N

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