DOI: 10.14469/hpc/9520 Metadata

Created: 2021-10-11 06:56

Last modified: 2021-10-30 10:27

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-12.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian-12.log	7MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	25MB	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	-1712.715338
inchi	InChI=1S/C17H24O.C11H17O.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;/h12-14H,6-11H2,1-3H3;8-10H,1-7H2;2*1-4H2;/q;-1;;;+1/t12-,13+,14-,17-;8-,9+,10-,11-;;;
inchi	InChI=1S/C17H24O.C11H17O.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;/h12-14H,6-11H2,1-3H3;8-10H,1-7H2;2*1-4H2;/q2*-1;;;+2/t12-,13+,14-,17-;8-,9+,10-,11-;;;
inchi	InChI=1S/C17H24O.C11H17O.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;/h12-14H,6-11H2,1-3H3;8-10H,1-7H2;2*1-4H2;/q;-1;;;+1/t12-,13+,14-,17-;8-,9+,10-,11-;;;
inchikey	KXDRCZYYURUHFT-WVHJBSCFSA-N
inchikey	ZUHBPRDTZNFTHN-WVHJBSCFSA-N

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