DOI: 10.14469/hpc/9867 Metadata

Created: 2021-10-29 07:03

Last modified: 2021-10-29 11:05

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-7-3-2-3-2-2-12-2-2-2.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian-7-3-2-3-2-2-12-2-2-2.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	33MB	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	-1944.902225
inchi	InChI=1S/C17H24O.C11H17O.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;/h12-14H,6-11H2,1-3H3;8-10H,1-7H2;3*1-4H2;/q;-1;;;;+1/t12-,13+,14-,17-;8-,9+,10-,11-;;;;
inchi	InChI=1S/C36H57O4.C4H8O.Li/c1-33(2)7-8-36(37)35-17-21-11-22(18-35)13-24(12-21)30(35)46-47(36)32(40-42-27-5-3-9-38-27)34-16-23-14-25(19-34)29(44-41-20-33)26(15-23)31(34)45-43-28-6-4-10-39-28;1-2-4-5-3-1;/h21-32H,3-6,9-20H2,1-2H3;1-4H2;/q-1;;+1/t21-,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,32-,34-,35-,36-;;/m0../s1
inchi	InChI=1S/C17H24O.C11H17O.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;/h12-14H,6-11H2,1-3H3;8-10H,1-7H2;3*1-4H2;/q;-1;;;;+1/t12-,13+,14-,17-;8-,9+,10-,11-;;;;
inchikey	WJOCAZAQTBCPHW-OZHAYTGESA-N
inchikey	HDHNPMVUVFWMNE-UWRHSXNTSA-N

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