DOI: 10.14469/hpc/11291 Metadata

Created: 2022-10-08 07:45

Last modified: 2022-11-02 11:42

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-32.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-32.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	3MB	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
Gibbs_Energy	-807.871520
inchi	InChI=1S/C5H14BNO4.C2H4O2/c1-5(8,7-2)11-6(9-3)10-4;1-2(3)4/h7H2,1-4H3;1H3,(H,3,4)/t5-;/m0./s1
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/C5H14BNO4.C2H4O2/c1-5(8,7-2)11-6(9-3)10-4;1-2(3)4/h7H2,1-4H3;1H3,(H,3,4)/t5-;/m0./s1
inchikey	AJIUGXCJPVFPJG-UHFFFAOYSA-N
inchikey	IEHSJABDUSGCQF-JEDNCBNOSA-N

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