DOI: 10.14469/hpc/12369 Metadata

Created: 2023-03-14 13:13

Last modified: 2025-02-26 05:36

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-13-5-2-3-5-14.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-13-5-2-3-5-14.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	55MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	6KB	chemical/x-cml	Optimised geometry
WC-IRC.log	4MB	chemical/x-gaussian-log	Intrinsic reaction coordinate

Member of collection / collaboration

DOI	Description
10.14469/hpc/14977	Catalytic amidation : Uncatalysed reaction

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/15006	IRC

Subject Keywords

Keyword	Value
Gibbs_Energy	-1245.273922
inchi	InChI=1S/C14H14NO.C7H6O2.H2O.HO/c16-14(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;;/h1-10H,11,15H2;1-5H,(H,8,9);1H2;1H
inchi	InChI=1S/C14H15NO2.C7H6O2.H2O/c16-14(17,13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;/h1-10,16H,11,15H2;1-5H,(H,8,9);1H2/t14-;;/m0../s1
inchi	InChI=1S/C14H14NO.C7H5O2.2H2O/c16-14(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;;/h1-10H,11,15H2;1-5H;2*1H2
inchi	InChI=1S/C14H15NO2.C7H6O2.H2O/c16-14(17,13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;/h1-10,16H,11,15H2;1-5H,(H,8,9);1H2/t14-;;/m0../s1
inchikey	QRUMMKGEMUAGBL-UHFFFAOYSA-N
inchikey	QRLNDLORIPAPBA-UHFFFAOYSA-N
inchikey	WQKGFTUZGAOZST-UTLKBRERSA-N

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