tris(trifluoromethanesulfonyl)methanide + trihydroxycarbenium cation, G = -2962.616264, DG = -12.1
DOI: 10.14469/hpc/14282 Metadata
Created: 2024-05-22 06:50
Last modified: 2024-05-22 10:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| methanide-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| methanide-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 31MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 58MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14280 | Possible Formation of an Impossible Molecule? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2962.616264 |
| inchi | InChI=1S/C4F9O6S3.CH3O3/c5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13;2-1(3)4/h;2-4H |
| inchi | InChI=1S/C5H3F9O9S3/c6-3(7,8)24(16,17)2-25(18,4(9,10)11)22-27-20-1(15)21-28-23-26(2,19)5(12,13)14/h15H |
| inchi | InChI=1S/C4F9O6S3.CH3O3/c5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13;2-1(3)4/h;2-4H |
| inchikey | FXWNLIHNWOJFBF-UHFFFAOYSA-N |
| inchikey | UNRCWMPXWFYEKP-UHFFFAOYSA-N |