DOI: 10.14469/hpc/11308 Metadata

Created: 2022-10-08 12:42

Last modified: 2023-03-09 13:12

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-19-6.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-19-6.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-19.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	-807.919250
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/C7H18BNO6/c1-6-11-19-14-5-18-17-3-9-7-2-20-15(21(20)13-6)8(14)10-4-16-12-7/h9H,2-5H2,1H3
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	ZVYHDPRNNSYJJW-UHFFFAOYSA-N
inchikey	AZOHEMNRXRIPNL-UHFFFAOYSA-N

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