DOI: 10.14469/hpc/10052 Metadata

Created: 2022-01-13 15:07

Last modified: 2022-01-13 16:00

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-60-dimer.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
AdCHDOH-60-dimer.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	103MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	8KB	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	-1010.524345
inchi	InChI=1S/2C11H18O/c2*12-6-11-9-2-7-1-8(4-9)5-10(11)3-7/h2*7-12H,1-6H2/t2*7-,8+,9-,10+,11-
inchi	InChI=1S/C22H36O2/c1-13-3-17-5-14(1)6-18(4-13)21(17)11-23-25-24-12-22-19-7-15-2-16(9-19)10-20(22)8-15/h13-23H,1-12H2/t13-,14+,15-,16+,17-,18+,19-,20+,21-,22-
inchi	InChI=1S/2C11H18O/c2*12-6-11-9-2-7-1-8(4-9)5-10(11)3-7/h2*7-12H,1-6H2/t2*7-,8+,9-,10+,11-
inchikey	OHYCECSXCXLQRT-JDNIGXNISA-N
inchikey	RECBAHNABZSNBC-SRTFAGTFSA-N

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