DOI: 10.14469/hpc/7970 Metadata

Created: 2021-03-01 20:35

Last modified: 2021-10-08 10:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	7MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	25MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	12KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

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

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/8070	Alternate calculation with G = -1712.710786

Subject Keywords

Keyword	Value
Gibbs_Energy	-1712.715051
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/c1-26(2,4-3-24(30)28-11-18-5-19(12-28)7-20(6-18)13-28)17-31-32-25-22-8-21-9-23(25)15-27(10-21,14-22)16-29;2*1-2-4-5-3-1;/h16,18-25H,5-15,17H2,1-2H3;2*1-4H2;/q-2;;;+2/t18-,19+,20-,21-,22-,23+,24-,25+,27-,28-;;;/m1.../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	LVHRDFDRLJKFCS-CVTXVGHDSA-N
inchikey	SWHHBFDHELWCBW-NAFMCOLYSA-N

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