decafluorobiphenyl

DOI: 10.14469/hpc/9743 Metadata

Created: 2021-10-25 10:50

Last modified: 2022-05-21 09:32

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
input.log 822KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 17MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB 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 -1455.305606
inchi InChI=1S/C12F10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16
inchi InChI=1S/C12F10/c13-3-5(15)9-1-2-11(21-19-9)7(17)4(14)8(18)12(2)22-20-10(1)6(3)16
inchi InChI=1S/C12F10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16
inchikey AFBIYQLJXHPIND-UHFFFAOYSA-N
inchikey ONUFSRWQCKNVSL-UHFFFAOYSA-N

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