DOI: 10.14469/hpc/9539 Metadata

Created: 2021-10-16 13:16

Last modified: 2021-10-29 10:52

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-7-3-2-3-2-2-7-2-3-3.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian-7-3-2-3-2-2-7-2-3-3.log	8MB	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/344	braddock

Subject Keywords

Keyword	Value
Gibbs_Energy	-1944.886053
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/c1-36(2,3)8-9-39(41,37-18-29-16-30(22-37)35(31(17-29)23-37)49-47-32-6-11-42-24-32)50-40(45-46-34-5-4-10-44-34,51-48-33-7-12-43-25-33)38-19-26-13-27(20-38)15-28(14-26)21-38;/h26-35H,4-7,10-25H2,1-3H3;/q-1;+1/t26-,27+,28-,29-,30-,31+,32-,33-,34-,35+,37-,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	PMSRMDAVYCCCGJ-JACKRYMESA-N
inchikey	NTXPWJFUUPZTIE-XRZXQERMSA-N

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