(P1)Ni 7-member nickelalactone, 4NiP1, single point energy refinement (def2qzvpp, B3LYP)

DOI: 10.14469/hpc/14115 Metadata

Created: 2024-05-03 20:04

Last modified: 2024-05-04 08:37

Author: STEPHANAS LIM

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 AVX2 version and C01 revision single point energy refinement using the geometry optimised structure from the corresponding def2tzvpp calculation

Files

FilenameSizeTypeDescription
tBu3Pnickelalactone_7ring_enB3LYP.gjf 3KB chemical/x-gaussian-input Gaussian input file
tBu3Pnickelalactone_7ring_enB3LYP.log 70KB chemical/x-gaussian-log Gaussian output file

Member of collection / collaboration

DOIDescription
10.14469/hpc/13994 5-member nickelalactone formation and ring expansion using tBu3P (P1) as ligand (Computational calculations)

Subject Keywords

KeywordValue
inchi InChI=1S/C12H27P.C5H9O2.Ni/c1-10(2,3)13(11(4,5)6)12(7,8)9;1-2-3-4-5(6)7;/h1-9H3;1-4H2,(H,6,7);
inchikey GZDQHRCHYKQTGU-UHFFFAOYSA-N

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