o-Cl-phenylboroxine, with Aniline, G = -2662.329888 , diisopropylether, rotamer with o-Cl over boroxine ring G -2662.329888 ==> -2662.321348
DOI: 10.14469/hpc/13816 Metadata
Created: 2024-02-12 06:52
Last modified: 2024-10-02 10:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
Procter2-3-3-7-2-4-2-3-3-8.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
Procter2-3-3-7-2-4-2-3-3-8.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 75MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 7KB | chemical/x-cml | Optimised geometry |
Rawbinaryarray.baf | 125MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/14634 | Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates. Computational data |
Associated DOIs
Current dataset ... | DOI | Description |
---|---|---|
References | 10.14469/hpc/13785 | Lower energy isomer |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -2662.321348 |
inchi | InChI=1S/C24H19B3Cl3NO3/c28-22-15-7-4-12-19(22)25-32-26(20-13-5-8-16-23(20)29)34-27(33-25,21-14-6-9-17-24(21)30)31-18-10-2-1-3-11-18/h1-17H,31H2 |
inchi | InChI=1S/C18H12B3Cl3O3.C6H7N/c22-16-10-4-1-7-13(16)19-25-20(14-8-2-5-11-17(14)23)27-21(26-19)15-9-3-6-12-18(15)24;7-6-4-2-1-3-5-6/h1-12H;1-5H,7H2 |
inchikey | YZIIYXJKZUTPAM-UHFFFAOYSA-N |
inchikey | LPYLMRFLDSZPHV-UHFFFAOYSA-N |
inchikey | YZIIYXJKZUTPAM-UHFFFAOYSA-N |