HICBUU TS G = -923.449570, DG = 30.0

DOI: 10.14469/hpc/13526 Metadata

Created: 2023-12-23 18:31

Last modified: 2023-12-28 08:56

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

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

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -923.449570
inchi InChI=1S/C22H19O/c1-15-12-16(2)14-19(13-15)20-8-5-7-18-11-10-17-6-3-4-9-21(17)23-22(18)20/h3-9,12-13H,10-11H2,1-2H3
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/c1-15-12-16(2)14-19(13-15)20-8-5-7-18-11-10-17-6-3-4-9-21(17)23-22(18)20/h3-9,12-13H,10-11H2,1-2H3
inchikey MQVVISJCFJIOAE-UHFFFAOYSA-N
inchikey HRLZVDCDNZIFEO-UHFFFAOYSA-N

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