HICBUU TS2 methylene rotation, G = -923.482714 DG = 9.2

DOI: 10.14469/hpc/13527 Metadata

Created: 2023-12-24 11:40

Last modified: 2023-12-28 08:55

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
chiral-O-2-IRC-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
chiral-O-2-IRC-2.log 361KB chemical/x-gaussian-log Gaussian log file
checkpointx.fchk 5MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 6KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/13532 Molecules of the year 2023.

Subject Keywords

KeywordValue
Gibbs_Energy -923.482714
inchi InChI=1S/C22H19O/c1-15-13-16(2)21-20(14-15)19-10-6-9-18(22(19)23-21)12-11-17-7-4-3-5-8-17/h3-7,9-10,13-14H,11-12H2,1-2H3
inchi InChI=1S/C22H19O/c1-14-12-15(2)21-19(13-14)18-8-5-7-17-11-10-16-6-3-4-9-20(16)23(21)22(17)18/h3-9,12-13H,10-11H2,1-2H3
inchi InChI=1S/C22H19O/c1-15-13-16(2)21-20(14-15)19-10-6-9-18(22(19)23-21)12-11-17-7-4-3-5-8-17/h3-7,9-10,13-14H,11-12H2,1-2H3
inchikey MQVVISJCFJIOAE-UHFFFAOYSA-N
inchikey CGZPNRIEGJJXGK-UHFFFAOYSA-N

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