DOI: 10.14469/hpc/6221 Metadata

Created: 2019-10-16 17:13

Last modified: 2019-10-17 09:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	118MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	9KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-2248.387103
inchi	InChI=1S/C26H19N2O7P.C3H8O.H2O/c29-26(23-16-15-20(27(30)31)17-24(23)28(32)33)35-36(21-10-3-1-4-11-21,22-12-5-2-6-13-22)18-19-9-7-8-14-25(19)34-36;1-3(2)4;/h1-17H,18H2;3-4H,1-2H3;1H2
inchi	InChI=1S/C29H29N2O9P/c1-20(2)37-43-38-29-24-17-16-22(30(32)33)18-25(24)31(34)39-44-40-42-28-15-9-8-14-27(28)41(36-29,23-11-4-3-5-12-23)19-21-10-6-7-13-26(21)35-41/h3-18,20,40H,19H2,1-2H3
inchi	InChI=1S/C26H19N2O7P.C3H8O.H2O/c29-26(23-16-15-20(27(30)31)17-24(23)28(32)33)35-36(21-10-3-1-4-11-21,22-12-5-2-6-13-22)18-19-9-7-8-14-25(19)34-36;1-3(2)4;/h1-17H,18H2;3-4H,1-2H3;1H2
inchikey	OOLWGDYIYIXTRJ-UHFFFAOYSA-N
inchikey	NZTOYWLKGDVMAG-UHFFFAOYSA-N

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