DOI: 10.14469/hpc/11989 Metadata

Created: 2022-12-07 11:19

Last modified: 2022-12-10 13:18

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
opt.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
opt.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	14MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	8KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/11924	oClPhB(OH)2 single B catalyst

Subject Keywords

Keyword	Value
Gibbs_Energy	-2034.833965
inchi	InChI=1S/C13H10BClO3.C7H9N.C7H6O2.H2O/c15-12-9-5-4-8-11(12)14(17)18-13(16)10-6-2-1-3-7-10;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-9,17H;1-5H,6,8H2;1-5H,(H,8,9);1H2
inchi	InChI=1S/C27H28BClNO6/c1-4-12-20(13-5-1)24-30-38-29-27(37-24)19-11-10-18-23(27)28-31-25(21-14-6-2-7-15-21)32-40-36-41-34-26(33-39-35-28)22-16-8-3-9-17-22/h1-19,24,29-30,35H/t24-,27-/m1/s1
inchi	InChI=1S/C13H10BClO3.C7H9N.C7H6O2.H2O/c15-12-9-5-4-8-11(12)14(17)18-13(16)10-6-2-1-3-7-10;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-9,17H;1-5H,6,8H2;1-5H,(H,8,9);1H2
inchikey	ZHZSPWOUCRSRNM-SHQCIBLASA-N
inchikey	PIGXEKLDWWUNSN-UHFFFAOYSA-N

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