bis methylene atrop, saddle=1, G = 918.566079

DOI: 10.14469/hpc/10757 Metadata

Created: 2022-07-30 15:59

Last modified: 2022-07-31 09:23

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
methylene.gjf 2KB chemical/x-gaussian-input Gaussian input file
methylene.log 984KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 6MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10761 Atropisomerisation in methylene-methylene-polysiphenol

Subject Keywords

KeywordValue
Gibbs_Energy -918.566079
inchi InChI=1S/C16H14O4/c17-11-5-7-1-2-8-6-12(18)16(20)10-4-3-9(15(11)19)13(7)14(8)10/h5-6,17-20H,1-4H2
inchikey FCIGGQNOBXLNBH-UHFFFAOYSA-N

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