DOI: 10.14469/hpc/2856 Metadata

Created: 2017-08-08 11:16

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	396KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	6MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/1343	Cubane boat TS for ring expansion and rearrangement

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/C11H11O2.C6H10NO2Si/c1-4-7-5-3-6-8(4)9(7)11(5,6)10(12)13-2;1-10(2,3)9-6(8)4-5-7/h3,5-9H,1H2,2H3;4H,1-3H3/t5-,6+,7+,8-,9-,11-;
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	QBTIXBXZKJXYIN-VKGXJUFJSA-N
inchikey	SMJJDQJJAQNSNT-OCDDCYICSA-N

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