IFEJUA

DOI: 10.14469/hpc/8080 Metadata

Created: 2021-04-11 08:26

Last modified: 2021-04-15 06:31

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 7KB chemical/x-gaussian-input Gaussian input file
gaussian.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 47MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB 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 -1503.528853
inchi InChI=1S/C10H17O2.CF3O3S/c1-11-8-2-4-9-6-7-10(12-9)5-3-8;2-1(3,4)8(5,6)7/h9-10H,2-7H2,1H3;/t9-,10+;
inchi InChI=1S/C11H17F3O5S/c12-11(13,14)20(15)17-21-6-16-10-4-3-7-1-2-8(19(7)10)5-9(10)22-18-20/h7-9H,1-6H2/t7-,8+,9+,10-/m1/s1
inchi InChI=1S/C10H17O2.CF3O3S/c1-11-8-2-4-9-6-7-10(12-9)5-3-8;2-1(3,4)8(5,6)7/h9-10H,2-7H2,1H3;/t9-,10+;
inchikey NLTSJGCHKKLZDB-XFWSIPNHSA-N
inchikey CXQKZGOCKCEYRU-JMVWIVNTSA-N

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