Possible Formation of an Impossible Molecule?
DOI: 10.14469/hpc/14280 Metadata
Created: 2024-05-20 12:45
Last modified: 2024-06-01 14:17
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/14273 | trifluoromethylsulfonylmethanetriol, G = -1227.163584 DDG +6.6 |
| 10.14469/hpc/14272 | triflyl formic acid wB97XD/Def2-TZVPP, G = -1150.736714 ( -76.437361) => -1,227.174075 |
| 10.14469/hpc/14278 | bis(trifluoromethanesulfonyl)azanide methanetriol, G = -2093.003358, DG = -11.8 |
| 10.14469/hpc/14283 | tris(trifluoromethanesulfonyl)methanide- formic acid wB97XD/Def2-TZVPP G = -2886.159581 (-76.437361) ==> -2,962.596942 |
| 10.14469/hpc/14282 | tris(trifluoromethanesulfonyl)methanide + trihydroxycarbenium cation, G = -2962.616264, DG = -12.1 |
| 10.14469/hpc/14279 | bis(trifluoromethanesulfonyl)azanide formic acid wB97XD/Def2-TZVPP, (-76.437361) ==> -2,092.98127 |
| 10.14469/hpc/14281 | bis(trifluoromethanesulfonyl)azanide formic acid wB97XD/Def2-TZVPP, (-76.437361) ==> --2,092.984511 |
| 10.14469/hpc/14306 | bis(trifluoromethanesulfonyl)azanide methanetriol, G = -2093.003358, DG = -11.8 ==> loss of CO2 G = -1904.415151 => -2,093.02948 DG = -16.39 |
| 10.14469/hpc/14308 | tris(trifluoromethanesulfonyl)methanide + trihydroxycarbenium cation, G = -2962.616264, DG = -12.1 ==> Loss of CO2 G = -2774.034451 == -2,962.64878 DG -20.4 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.59350/ffqc4-bvs29 | Blog post |