DOI: 10.14469/hpc/9208 Metadata

Created: 2021-10-07 07:38

Last modified: 2022-01-12 12:36

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
gaussian-7-3-2-3-2-2.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian-7-3-2-3-2-2.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	32MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	15KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/9238	Computational data for transition state models for a Stereoselective Hydride Transfer Reaction with contributions from Attractive Dispersion Force Control

Subject Keywords

Keyword	Value
Gibbs_Energy	-1944.890149
inchi	InChI=1S/C17H25O.C11H16O.3C4H8O.Li/c1-16(2,3)5-4-15(18)17-9-12-6-13(10-17)8-14(7-12)11-17;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;3*1-2-4-5-3-1;/h12-15H,6-11H2,1-3H3;7-10H,1-6H2;3*1-4H2;/q;-1;;;;+1/t12-,13+,14-,15-,17-;8-,9+,10-,11-;;;;/m1...../s1
inchi	InChI=1S/C36H57O4.C4H8O.Li/c1-33(2,3)8-9-36(37,34-18-23-12-24(19-34)14-25(13-23)20-34)41-32(40-42-29-6-4-10-38-29)35-21-26-15-27(22-35)17-28(16-26)31(35)44-43-30-7-5-11-39-30;1-2-4-5-3-1;/h23-32H,4-7,10-22H2,1-3H3;1-4H2;/t23-,24+,25-,26-,27+,28-,29-,30-,31-,32-,34-,35-,36-;;/m0../s1
inchi	InChI=1S/C17H25O.C11H16O.3C4H8O.Li/c1-16(2,3)5-4-15(18)17-9-12-6-13(10-17)8-14(7-12)11-17;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;3*1-2-4-5-3-1;/h12-15H,6-11H2,1-3H3;7-10H,1-6H2;3*1-4H2;/q;-1;;;;+1/t12-,13+,14-,15-,17-;8-,9+,10-,11-;;;;/m1...../s1
inchikey	OKZITAFILUPLOD-KVTHEDOPSA-N
inchikey	FLCXJEIWHKZXGG-XRZXQERMSA-N

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