DOI: 10.14469/hpc/5750 Metadata

Created: 2019-06-06 11:15

Last modified: 2019-06-06 12:00

Author: Charles ROMAIN

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	6MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	24MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	13KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/5749	ACS_Catal_Revisions

Subject Keywords

Keyword	Value
Gibbs_Energy	-2136.761122
inchi	InChI=1S/C33H54N2O2.2CH4O.CH3O.Al/c1-29(2,3)21-15-23(31(7,8)9)27(36)25(17-21)34-19-33(13,14)20-35-26-18-22(30(4,5)6)16-24(28(26)37)32(10,11)12;3*1-2;/h15-18,34-37H,19-20H2,1-14H3;2*2H,1H3;1H3;/q;;;-1;+3/p-2
inchi	InChI=1S/C35H62N2O4.CH3O.Al/c1-31(2,3)23-17-25(33(7,8)9)29(38)27(19-23)36(42-40-15)21-35(13,14)22-37(43-41-16)28-20-24(32(4,5)6)18-26(30(28)39)34(10,11)12;1-2;/h17-20,38-41H,21-22H2,1-16H3;1H3;/q;-1;+3/p-2
inchi	InChI=1S/C33H54N2O2.2CH4O.CH3O.Al/c1-29(2,3)21-15-23(31(7,8)9)27(36)25(17-21)34-19-33(13,14)20-35-26-18-22(30(4,5)6)16-24(28(26)37)32(10,11)12;3*1-2;/h15-18,34-37H,19-20H2,1-14H3;2*2H,1H3;1H3;/q;;;-1;+3/p-2
inchikey	XVMPRERHLUPVNE-UHFFFAOYSA-L
inchikey	NVMMSVDFZKNTEL-UHFFFAOYSA-L

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