DOI: 10.14469/hpc/11294 Metadata

Created: 2022-10-08 07:53

Last modified: 2022-11-02 11:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint.log	22MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/11297	Uses of B(OMe)3

Subject Keywords

Keyword	Value
inchi	InChI=1S/C3H7NO.C2H7BO3.C2H4O2/c1-3(5)4-2;1-5-3(4)6-2;1-2(3)4/h1-2H3,(H,4,5);4H,1-2H3;1H3,(H,3,4)
inchi	InChI=1S/C3H8NO.C2H6BO3.C2H4O2/c1-3(5)4-2;1-5-3(4)6-2;1-2(3)4/h4H2,1-2H3;1-2H3;1H3,(H,3,4)
inchi	InChI=1S/C3H7NO.C2H7BO3.C2H4O2/c1-3(5)4-2;1-5-3(4)6-2;1-2(3)4/h1-2H3,(H,4,5);4H,1-2H3;1H3,(H,3,4)
inchikey	AZOHEMNRXRIPNL-UHFFFAOYSA-N
inchikey	AJIUGXCJPVFPJG-UHFFFAOYSA-N
inchikey	AZOHEMNRXRIPNL-UHFFFAOYSA-N

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