DOI: 10.14469/hpc/9553 Metadata

Created: 2021-10-21 07:10

Last modified: 2022-01-14 10:47

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation ΔG‡(195) -1947.124936

Files

Filename	Size	Type	Description
gaussian-7-3-2-3-2-2-7-2-3-3-2-2.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian-7-3-2-3-2-2-7-2-3-3-2-2.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	227MB	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	-1947.166035
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/C36H57O4.C4H8O.Li/c1-33(2,3)6-7-36(41-32(39-42-27-5-4-8-37-27)34-14-20-9-21(15-34)11-22(10-20)16-34)35-17-23-12-24(18-35)28-25(13-23)30(35)47-44-26-19-38-31(43-40-36)29(26)46-45-28;1-2-4-5-3-1;/h20-32H,4-5,8-19H2,1-3H3;1-4H2;/t20-,21+,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32-,34-,35-,36+;;/m1../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	GUKHUNJNIHLQAV-AIPPDQGOSA-N
inchikey	NTXPWJFUUPZTIE-XRZXQERMSA-N

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