DOI: 10.14469/hpc/9526 Metadata

Created: 2021-10-12 07:56

Last modified: 2021-10-29 11:02

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-7-3-2-3-2-2-12.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian-7-3-2-3-2-2-12.log	5MB	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	-1944.891033
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/C40H65O5.Li/c1-37(2,3)8-9-40(42,46-36(41)39-19-24-12-25(20-39)14-27(13-24)35(39)52-49-32-7-5-11-44-32)38-18-26-15-28(21-38)34(29(16-26)22-38)51-47-30-17-33(45-23-30)50-48-31-6-4-10-43-31;/h24-36H,4-7,10-23H2,1-3H3;/q-2;+2/t24-,25+,26-,27-,28-,29+,30-,31-,32-,33-,34+,35-,36-,38-,39-,40-;/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	JCYVVTAOGMZCTR-JLDITXALSA-N
inchikey	FLCXJEIWHKZXGG-XRZXQERMSA-N

Edit