DOI: 10.14469/hpc/14099 Metadata

Created: 2024-05-03 19:26

Last modified: 2024-05-04 08:38

Author: STEPHANAS LIM

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 AVX2 version and C01 revision IRC

Files

Filename	Size	Type	Description
tBu3Pnickelalactone_1ethTS_IRCB3LYP_for.gjf	3KB	chemical/x-gaussian-input	Gaussian input file (forward)
tBu3Pnickelalactone_1ethTS_IRCB3LYP_for.log	1MB	chemical/x-gaussian-log	Gaussian output file (forward)
tBu3Pnickelalactone_1ethTS_IRCB3LYP_rev.gjf	3KB	chemical/x-gaussian-input	Gaussian input file (reverse)
tBu3Pnickelalactone_1ethTS_IRCB3LYP_rev.log	5MB	chemical/x-gaussian-log	Gaussian output file (reverse)

Member of collection / collaboration

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

Subject Keywords

Keyword	Value
inchi	InChI=1S/C12H27P.C3H5O2.C2H4.Ni/c1-10(2,3)13(11(4,5)6)12(7,8)9;1-2-3(4)5;1-2;/h1-9H3;1-2H2,(H,4,5);1-2H2;
inchikey	HJSGVVHGRVEJOS-UHFFFAOYSA-N

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