DOI: 10.14469/hpc/14321 Metadata

Created: 2024-06-08 06:08

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-HCl.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
triphenylsilanol+amide-HCl.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	120MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	10KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	201MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/344	braddock

Subject Keywords

Keyword	Value
Gibbs_Energy	-2271.416578
inchi	InChI=1S/C34H32NOSi.Cl.H2O/c1-28-22-24-30(25-23-28)27-35-34(26-29-14-6-2-7-15-29)36-37(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33;;/h2-25,35H,26-27H2,1H3;;1H2
inchi	InChI=1S/C34H34ClNO2Si/c1-28-22-24-30(25-23-28)27-36-34(26-29-14-6-2-7-15-29)37-39(38-40-35,31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-25,36,38H,26-27H2,1H3
inchi	InChI=1S/C34H32NOSi.Cl.H2O/c1-28-22-24-30(25-23-28)27-35-34(26-29-14-6-2-7-15-29)36-37(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33;;/h2-25,35H,26-27H2,1H3;;1H2
inchikey	KGFFBMWLLAFEND-UHFFFAOYSA-N
inchikey	PZMYBXRUZHRUEZ-UHFFFAOYSA-N

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