DOI: 10.14469/hpc/2588 Metadata

Created: 2017-05-24 22:56

Last modified: 2019-02-05 16:48

Author: Bethan Coulson

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	3MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/2579	Cubylcation

Subject Keywords

Keyword	Value
inchi	InChI=1S/C11H11O2.C6H10NO2Si/c1-10-3-6-4(10)8-5(10)7(3)11(6,8)9(12)13-2;1-10(2,3)9-6(8)4-5-7/h3-8H,1H2,2H3;4H,1-3H3/t3-,4+,5-,6-,7+,8-,10+,11-;
inchi	InChI=1S/C17H21NO4Si/c1-20-15(19)17-9-7-10(17)13-14(17)12(9)16(13)8-22(16)11(5-6-18)21-23(2,3)4/h5,7,9-10,12-14H,8H2,1-4H3/b11-5+/t9-,10+,12+,13-,14-,16-,17-
inchi	InChI=1S/C11H11O2.C6H10NO2Si/c1-10-3-6-4(10)8-5(10)7(3)11(6,8)9(12)13-2;1-10(2,3)9-6(8)4-5-7/h3-8H,1H2,2H3;4H,1-3H3/t3-,4+,5-,6-,7+,8-,10+,11-;
inchikey	SMJJDQJJAQNSNT-OCDDCYICSA-N
inchikey	YEUOQLDPJVDOJX-IKMIIBALSA-N
inchikey	SMJJDQJJAQNSNT-OCDDCYICSA-N

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