Final closure TS

DOI: 10.14469/hpc/8398 Metadata

Created: 2021-07-10 06:46

Last modified: 2021-07-21 07:29

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 923KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 42MB 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

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -1083.013071
inchi InChI=1S/C6H12B2O5.C3H7NO.CH5N.H2O/c1-5(9)11-8(4)12-6(2)10-7(3)13-8;1-3(5)4-2;1-2;/h1-4H3;1-2H3,(H,4,5);2H2,1H3;1H2
inchi InChI=1S/C6H12B2O5.C3H7NO.CH5N.H2O/c1-5(9)11-7(3)13-8(4)12-6(2)10;1-3(5)4-2;1-2;/h1-4H3;1-2H3,(H,4,5);2H2,1H3;1H2
inchi InChI=1S/C6H12B2O5.C3H7NO.CH5N.H2O/c1-5(9)11-8(4)12-6(2)10-7(3)13-8;1-3(5)4-2;1-2;/h1-4H3;1-2H3,(H,4,5);2H2,1H3;1H2
inchikey JCNUHHDYMPOEAQ-UHFFFAOYSA-N
inchikey YZLSCZYDUKOGMB-UHFFFAOYSA-N

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