DOI: 10.14469/hpc/15183 Metadata

Created: 2025-05-03 15:12

Last modified: 2025-05-03 16:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
braddock-IRC.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
braddock-IRC.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	9MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	7KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	16MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/344	braddock

Subject Keywords

Keyword	Value
inchi	InChI=1S/C16H17F3OS2Si.C3H7NO/c1-23(2,3)20-22(16(17,18)19)14-10-6-4-8-12(14)21-13-9-5-7-11-15(13)22;1-4(2)3-5/h4-11H,1-3H3;3H,1-2H3
inchi	InChI=1S/C19H24F3NO2S2Si/c1-23(2)12-24-29-13-28(3,4)25-27(19(20,21)22)16-10-6-5-8-14(16)26-15-9-7-11-17(30-23)18(15)27/h5-12H,13H2,1-4H3
inchi	InChI=1S/C16H17F3OS2Si.C3H7NO/c1-23(2,3)20-22(16(17,18)19)14-10-6-4-8-12(14)21-13-9-5-7-11-15(13)22;1-4(2)3-5/h4-11H,1-3H3;3H,1-2H3
inchikey	JWXOPXYOMJKSOZ-UHFFFAOYSA-N
inchikey	WWKVVBZTGYWFCG-UHFFFAOYSA-N
inchikey	JWXOPXYOMJKSOZ-UHFFFAOYSA-N

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