DOI: 10.14469/hpc/9724 Metadata

Created: 2021-10-25 09:10

Last modified: 2021-11-08 12:18

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-6-2-8-2-2-8.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian-6-2-8-2-2-8.log	6MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	178MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	13KB	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	-1714.704527
inchi	InChI=1S/C17H25O.C11H16O.2C4H8O.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;2*1-2-4-5-3-1;/h12-15H,6-11H2,1-3H3;7-10H,1-6H2;2*1-4H2;/q-1;;;;+1/t12-,13+,14-,15-,17-;8-,9+,10-,11-;;;/m1..../s1
inchi	InChI=1S/C28H41O2.2C4H8O.Li/c1-25(2,3)4-5-28(30,27-15-21-9-22(16-27)11-23(10-21)17-27)31-24(29)26-12-18-6-19(13-26)8-20(7-18)14-26;2*1-2-4-5-3-1;/h18-24H,6-17H2,1-3H3;2*1-4H2;/q-2;;;+2/t18-,19+,20-,21-,22+,23-,24-,26-,27-,28-;;;/m0.../s1
inchi	InChI=1S/C17H25O.C11H16O.2C4H8O.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;2*1-2-4-5-3-1;/h12-15H,6-11H2,1-3H3;7-10H,1-6H2;2*1-4H2;/q-1;;;;+1/t12-,13+,14-,15-,17-;8-,9+,10-,11-;;;/m1..../s1
inchikey	KTSSNCIPCMMSRI-MXCQPLJDSA-N
inchikey	SWHHBFDHELWCBW-NAFMCOLYSA-N

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