DOI: 10.14469/hpc/12342 Metadata

Created: 2023-03-01 18:04

Last modified: 2025-02-15 10:07

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
(CH2)5-8.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
(CH2)5-8.log	5MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	223MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	14KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	369MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14989	Catalytic amidation: Tethered experiments

Subject Keywords

Keyword	Value
Gibbs_Energy	-2296.177087
inchi	InChI=1S/C19H30B2N2O3.C14H14NO.C7H5O2.H2O/c24-20(22-16-18-10-4-1-5-11-18)14-8-3-9-15-21(25,26-20)23-17-19-12-6-2-7-13-19;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;/h1-2,4-7,10-13,24-25H,3,8-9,14-17,22-23H2;1-10H,11,15H2;1-5H;1H2
inchi	InChI=1S/C14H14NO.C12H21B2NO3.C7H9N.C7H5O2.H2O/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;16-13-9-5-2-6-10-14(17,18-13)15-11-12-7-3-1-4-8-12;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-10H,11,15H2;1,3-4,7-8,16-17H,2,5-6,9-11,15H2;1-5H,6,8H2;1-5H;1H2
inchi	InChI=1S/C19H30B2N2O3.C14H14NO.C7H5O2.H2O/c24-20(22-16-18-10-4-1-5-11-18)14-8-3-9-15-21(25,26-20)23-17-19-12-6-2-7-13-19;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;/h1-2,4-7,10-13,24-25H,3,8-9,14-17,22-23H2;1-10H,11,15H2;1-5H;1H2
inchikey	GYUQEZVULRRYRZ-UHFFFAOYSA-N
inchikey	BPSIOYBDMLFLJN-UHFFFAOYSA-N

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