DOI: 10.14469/hpc/9232 Metadata

Created: 2021-10-08 06:50

Last modified: 2022-01-12 12:36

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-7-3-2-3-2-2-7.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian-7-3-2-3-2-2-7.log	9MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	32MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	15KB	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	-1944.885783
inchi	InChI=1S/C17H25O.C11H16O.3C4H8O.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;3*1-2-4-5-3-1;/h12-15H,6-11H2,1-3H3;7-10H,1-6H2;3*1-4H2;/q-1;;;;;+1/t12-,13+,14-,15-,17-;8-,9+,10-,11-;;;;/m1...../s1
inchi	InChI=1S/C32H49O3.2C4H8O.Li/c1-29(2,3)6-7-32(33,31-18-24-12-25(19-31)14-26(13-24)20-31)36-28(35-37-27-5-4-8-34-27)30-15-21-9-22(16-30)11-23(10-21)17-30;2*1-2-4-5-3-1;/h21-28H,4-5,8-20H2,1-3H3;2*1-4H2;/q-1;;;+1/t21-,22+,23-,24-,25+,26-,27-,28+,30-,31-,32-;;;/m0.../s1
inchi	InChI=1S/C17H25O.C11H16O.3C4H8O.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;3*1-2-4-5-3-1;/h12-15H,6-11H2,1-3H3;7-10H,1-6H2;3*1-4H2;/q-1;;;;;+1/t12-,13+,14-,15-,17-;8-,9+,10-,11-;;;;/m1...../s1
inchikey	GBBXNXNCQBFEKM-MZHLVPGKSA-N
inchikey	NTXPWJFUUPZTIE-XRZXQERMSA-N

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