Phenofluor

DOI: 10.14469/hpc/9767 Metadata

Created: 2021-10-25 15:25

Last modified: 2022-05-21 09:33

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
input.log 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 33MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 6KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9649 3.3 - Supertesting set 19F NMR

Subject Keywords

KeywordValue
Gibbs_Energy -1044.764388
inchi InChI=1S/C19H20F2N2/c1-13-7-5-8-14(2)17(13)22-11-12-23(19(22,20)21)18-15(3)9-6-10-16(18)4/h5-12H,1-4H3
inchi InChI=1S/C19H20F2N2/c1-13-6-4-7-14(2)17(13)22-10-11-23-18-15(3)8-5-9-16(18)12-24-21-19(22,23)20/h4-11H,12H2,1-3H3/t19-/m1/s1
inchi InChI=1S/C19H20F2N2/c1-13-7-5-8-14(2)17(13)22-11-12-23(19(22,20)21)18-15(3)9-6-10-16(18)4/h5-12H,1-4H3
inchikey LQUUPODXWAUWBR-LJQANCHMSA-N
inchikey CNBSOSWDHZXQKG-UHFFFAOYSA-N

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