5: + Cl(-), Def2-TZVPP, G = -1235.005466

DOI: 10.14469/hpc/12734 Metadata

Created: 2023-06-27 13:29

Last modified: 2024-06-23 07:52

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-2-7.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-2-7.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint-2.fchk 38MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 67MB 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 -1235.005466
inchi InChI=1S/C20H21.Cl/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/C20H21Cl/c1-3-7-16-14(5-1)18(13-9-10-13)20(11-12-20)19-15-6-2-4-8-17(15)23-21(22-16)24-19/h1-8,13,18H,9-12H2/t18-/m1/s1
inchi InChI=1S/C20H21.Cl/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 NPAZGHZPPLSNAT-GOSISDBHSA-N
inchikey DRTIOOGNIRLUHF-FYZYNONXSA-N

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