DOI: 10.14469/hpc/10238 Metadata

Created: 2022-03-13 12:13

Last modified: 2022-03-13 16:21

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
input-9.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
input-9.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	111MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	6KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10193	Computational data for "A combined DFT-predictive and experimental exploration of the sensitivity towards nucleofuge variation in zwitterionic intermediates relating to mechanistic models for unimolecular chemical generation and trapping of free C2 and alternative bimolecular pathways involving no free C2".

Subject Keywords

Keyword	Value
Gibbs_Energy	-1092.994494
inchi	InChI=1S/C13H9N.C12H9O/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h3-11H;1-9H
inchi	InChI=1S/C25H18NO/c1-3-7-21(8-4-1)23-11-13-25(14-12-23)27-20-19-26-17-15-24(16-18-26)22-9-5-2-6-10-22/h1-18H
inchi	InChI=1S/C13H9N.C12H9O/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h3-11H;1-9H
inchikey	WMIKYEXQNQPGOS-UHFFFAOYSA-N
inchikey	KDPSBTHYIGSAKG-UHFFFAOYSA-N

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