DOI: 10.14469/hpc/11999 Metadata

Created: 2022-12-07 19:39

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	4KB	chemical/x-gaussian-input	Gaussian input file
opt.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	22MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	11KB	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	-2361.399397
inchi	InChI=1S/C14H14NO.C13H15BClNO2.C7H5O2.H2O/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;15-13-9-5-4-8-12(13)14(17,18)16-10-11-6-2-1-3-7-11;8-7(9)6-4-2-1-3-5-6;/h1-10H,11,15H2;1-9,17-18H,10,16H2;1-5H;1H2
inchi	InChI=1S/C34H36BClN2O6/c36-32-24-14-13-23-31(32)35(37-25-27-15-5-1-6-16-27)43-46-38(26-28-17-7-2-8-18-28)34(42-47-39,30-21-11-4-12-22-30)44(35)48-41-33(40-45-38)29-19-9-3-10-20-29/h1-24,39,43H,25-26,37H2/t34-/m0/s1
inchi	InChI=1S/C14H14NO.C13H15BClNO2.C7H5O2.H2O/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;15-13-9-5-4-8-12(13)14(17,18)16-10-11-6-2-1-3-7-11;8-7(9)6-4-2-1-3-5-6;/h1-10H,11,15H2;1-9,17-18H,10,16H2;1-5H;1H2
inchikey	SHKRWDYKXNPMFZ-UMSFTDKQSA-N
inchikey	LGGHSBIKQBDOMO-UHFFFAOYSA-N

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