10: G = -773.780177 + Cl(-), G = -1235.042259

DOI: 10.14469/hpc/12810 Metadata

Created: 2023-07-05 20:45

Last modified: 2024-06-23 07:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
73799-5.gjf 2KB chemical/x-gaussian-input Gaussian input file
73799-5.log 2MB 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
rawbinaryarray.baf 63MB 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

Subject Keywords

KeywordValue
Gibbs_Energy -1235.042259
inchi InChI=1S/C20H21.Cl/c1-3-7-15(8-4-1)18-13-14-19(16-11-12-16)20(18)17-9-5-2-6-10-17;/h1-10,16,18-19H,11-14H2;/t18-,19+;/m0./s1
inchi InChI=1S/C20H21Cl/c21-22-18-13-17(14-11-12-14)19(15-7-3-1-4-8-15)20(18)16-9-5-2-6-10-16/h1-10,14,17-18,20H,11-13H2/t17-,18+,20-/m1/s1
inchi InChI=1S/C20H21.Cl/c1-3-7-15(8-4-1)18-13-14-19(16-11-12-16)20(18)17-9-5-2-6-10-17;/h1-10,16,18-19H,11-14H2;/t18-,19+;/m0./s1
inchikey SBCSKUYRQVEJPD-WSTZPKSXSA-N
inchikey DSMFCOBMJRPCLF-GRTNUQQKSA-N

Edit