DOI: 10.14469/hpc/2629 Metadata

Created: 2017-06-01 02:45

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	6MB	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)16-7-4-8(16)17-12(11(7)13(16)17)14-22-10(5-9(18)26(14)22)21-23(2,3)6-24-25-17/h4-5,7-8,11,13-14H,6H2,1-3H3/t7-,8-,11-,13+,14-,16-,17-/m1/s1
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	LDYGTROXRZYBHJ-GTWYJCMESA-N
inchikey	SMJJDQJJAQNSNT-OCDDCYICSA-N

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