RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, water, OHN = 1.4913/1.0827

DOI: 10.14469/hpc/10355 Metadata

Created: 2022-04-13 06:35

Last modified: 2022-04-16 16:37

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
RAKQOJ.gjf 1KB chemical/x-gaussian-input Gaussian input file
RAKQOJ.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 23MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10368 Geometries of proton transfers: modelled using total energy or free energy?

Subject Keywords

KeywordValue
Gibbs_Energy -2893.387188
inchi InChI=1S/C6Cl5O.C6H8N/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-6-2-4-7-5-3-6/h;2-5,7H,1H3
inchi InChI=1S/C12H8Cl5NO/c1-6-2-4-18(5-3-6)20-19-12-10(16)8(14)7(13)9(15)11(12)17/h2-5H,1H3
inchi InChI=1S/C6Cl5O.C6H8N/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-6-2-4-7-5-3-6/h;2-5,7H,1H3
inchikey PJCBETKJTPARJO-UHFFFAOYSA-N
inchikey IGTIFZONHRKOLZ-UHFFFAOYSA-N

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