9b: G = -773.751962 => + Cl(-), G = -1235.014464

DOI: 10.14469/hpc/12782 Metadata

Created: 2023-07-04 12:14

Last modified: 2024-06-23 07:51

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
73851.gjf 2KB chemical/x-gaussian-input Gaussian input file
73851.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 38MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -1235.014464
inchi InChI=1S/C20H22Cl/c1-2-8-15(9-3-1)17-12-6-4-10-16-11-5-7-13-19(16)22-21-23-20-14-18(17)20/h1-3,5,7-13,18,20-21H,4,6,14H2/b17-12-/t18-,20+/m1/s1
inchi InChI=1S/C20H21.Cl/c1-3-9-17(10-4-1)11-7-8-14-20(19-15-16-19)18-12-5-2-6-13-18;/h1-6,9-14,19H,7-8,15-16H2;/b20-14-;
inchikey FPHIIRZWBRRLOX-VSOKSMTPSA-N
inchikey ZYPZYQSPNSMBET-ULKRZLGRSA-N
inchikey FPHIIRZWBRRLOX-VSOKSMTPSA-N

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