DOI: 10.14469/hpc/9214 Metadata

Created: 2021-10-07 14:21

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-7-3-2-3-2-2-2-2.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian-7-3-2-3-2-2-2-2.log	5MB	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	-1944.888714
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-;;;;/m0...../s1
inchi	InChI=1S/C36H57O4.C4H8O.Li/c1-33(2,3)7-8-36(38,35-19-24-12-25(20-35)16-27(15-24)31(35)45-42-28-6-10-39-21-28)41-32(37)34-17-22-11-23(18-34)14-26(13-22)30(34)44-43-29-5-4-9-40-29;1-2-4-5-3-1;/h22-32H,4-6,9-21H2,1-3H3;1-4H2;/q-2;;+2/t22-,23+,24-,25+,26-,27-,28-,29+,30+,31-,32-,34-,35-,36-;;/m1../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-;;;;/m0...../s1
inchikey	LUAKUKYSVCDEFJ-RTKSAQEZSA-N
inchikey	FLCXJEIWHKZXGG-CVIAJELGSA-N

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