DOI: 10.14469/hpc/10049 Metadata

Created: 2022-01-12 14:58

Last modified: 2022-01-13 15:50

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
AdCHDOH+70-conf1-2-2.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
AdCHDOH+70-conf1-2-2.log	691KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	97MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/9239	Computational and experimental data for Vibrational circular dichroism (VCD) analysis for a Stereoselective Hydride Transfer Reaction With Contributions From Attractive Dispersion Force Control

Subject Keywords

Keyword	Value
Gibbs_Energy	-505.296949
inchi	InChI=1S/C11H18O/c12-6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-12H,1-6H2/t7-,8+,9-,10+,11-
inchikey	DBUJFSXRBAWWSM-HQUNYVMJSA-N

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