DOI: 10.14469/hpc/14320 Metadata

Created: 2024-06-08 06:07

Last modified: 2024-06-08 07:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
triphenylsilanol+amide-4.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
triphenylsilanol+amide-4.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	113MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	9KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	192MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/344	braddock

Subject Keywords

Keyword	Value
Gibbs_Energy	-1810.586802
inchi	InChI=1S/C18H16OSi.C16H17NO/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14/h1-15,19H;2-10H,11-12H2,1H3,(H,17,18)
inchi	InChI=1S/C34H33NO2Si/c1-28-22-24-30(25-23-28)27-35-34(26-29-14-6-2-7-15-29)37-38(36,31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-25,35-36H,26-27H2,1H3
inchi	InChI=1S/C18H16OSi.C16H17NO/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14/h1-15,19H;2-10H,11-12H2,1H3,(H,17,18)
inchikey	PTBGLACIOBMQTB-UHFFFAOYSA-N
inchikey	ILLFQZJKFCOBIP-UHFFFAOYSA-N

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