TAKWIO, closed with thf in thf G = -2168.068514 (-2,168.086274 separate) DG = 11.1
DOI: 10.14469/hpc/10334 Metadata
Created: 2022-04-02 19:21
Last modified: 2022-04-03 08:37
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TAKWIO01-3-2.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| TAKWIO01-3-2.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 57MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10261 | 4.2. Dissociative equilibria between 3- and 4-coordinate boron probed using 19F NMR shifts |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2168.068514 |
| inchi | InChI=1S/C16H6BF13.C4H8O/c18-13(19,20)7-3-1-4-8(14(21,22)23)11(7)17(30)12-9(15(24,25)26)5-2-6-10(12)16(27,28)29;1-2-4-5-3-1/h1-6H;1-4H2 |
| inchi | InChI=1S/C20H14BF13O/c22-17(23,24)11-5-3-6-12(18(25,26)27)15(11)21(34,35-9-1-2-10-35)16-13(19(28,29)30)7-4-8-14(16)20(31,32)33/h3-8H,1-2,9-10H2 |
| inchi | InChI=1S/C16H6BF13.C4H8O/c18-13(19,20)7-3-1-4-8(14(21,22)23)11(7)17(30)12-9(15(24,25)26)5-2-6-10(12)16(27,28)29;1-2-4-5-3-1/h1-6H;1-4H2 |
| inchikey | JIHOFABAAUMASM-UHFFFAOYSA-N |
| inchikey | MKFHLYQOQWHSBB-UHFFFAOYSA-N |