DOI: 10.14469/hpc/10633 Metadata

Created: 2022-06-24 14:39

Last modified: 2022-06-26 08:43

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-3-8-3-7.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian-3-8-3-7.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	167MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	11KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10513	Project Amide.

Subject Keywords

Keyword	Value
Gibbs_Energy	-3419.886154
inchi	InChI=1S/C26H18B2Cl2O5.C7H5ClO2.2CH5N/c29-23-17-9-7-15-21(23)25-31-27(19-11-3-1-4-12-19)32-26(22-16-8-10-18-24(22)30)34-28(33-25,35-27)20-13-5-2-6-14-20;8-6-4-2-1-3-5(6)7(9)10;2*1-2/h1-18H;1-4H,(H,9,10);2*2H2,1H3
inchi	InChI=1S/C35H33B2Cl3N2O7/c1-41-50-47-35(29-21-11-14-24-32(29)40)48-51-42(2)53-49(52(41)53)36(25-15-5-3-6-16-25)43-33(27-19-9-12-22-30(27)38)45-37(49,26-17-7-4-8-18-26)46-34(44-36)28-20-10-13-23-31(28)39/h3-24,41H,1-2H3
inchi	InChI=1S/C26H18B2Cl2O5.C7H5ClO2.2CH5N/c29-23-17-9-7-15-21(23)25-31-27(19-11-3-1-4-12-19)32-26(22-16-8-10-18-24(22)30)34-28(33-25,35-27)20-13-5-2-6-14-20;8-6-4-2-1-3-5(6)7(9)10;2*1-2/h1-18H;1-4H,(H,9,10);2*2H2,1H3
inchikey	VJYAICLDUKBMFW-UHFFFAOYSA-N
inchikey	FPIZHBWNNACBNE-UHFFFAOYSA-N

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