DOI: 10.14469/hpc/10682 Metadata

Created: 2022-07-20 13:32

Last modified: 2022-07-21 08:34

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-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-5-6-2-2-3-6-4-3.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-5-6-2-2-3-6-4-3.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	286MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	16KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10513	Project Amide.

Subject Keywords

Keyword	Value
Gibbs_Energy	-2513.604848
inchi	InChI=1S/C39H49B2NO5.C7H6O2.CH5N/c1-26(2)32-22-16-23-33(27(3)4)36(32)40(45-38(42-9)30-18-12-10-13-19-30)47-41(44,46-39(43)31-20-14-11-15-21-31)37-34(28(5)6)24-17-25-35(37)29(7)8;8-7(9)6-4-2-1-3-5-6;1-2/h10-29,42,44H,1-9H3;1-5H,(H,8,9);2H2,1H3
inchi	InChI=1S/C39H49B2NO5.C7H6O2.CH5N/c1-26(2)32-22-16-23-33(27(3)4)36(32)40-45-39(42-9,31-20-14-11-15-21-31)46-41(47-40,44-38(43)30-18-12-10-13-19-30)37-34(28(5)6)24-17-25-35(37)29(7)8;8-7(9)6-4-2-1-3-5-6;1-2/h10-29,42,46H,1-9H3;1-5H,(H,8,9);2H2,1H3/t39-;;/m1../s1
inchi	InChI=1S/C39H49B2NO5.C7H6O2.CH5N/c1-26(2)32-22-16-23-33(27(3)4)36(32)40(45-38(42-9)30-18-12-10-13-19-30)47-41(44,46-39(43)31-20-14-11-15-21-31)37-34(28(5)6)24-17-25-35(37)29(7)8;8-7(9)6-4-2-1-3-5-6;1-2/h10-29,42,44H,1-9H3;1-5H,(H,8,9);2H2,1H3
inchikey	FRNWUTXCSIRLMP-FSTIECAMSA-N
inchikey	ICRWUFRCPCFGAK-UHFFFAOYSA-N

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