Table 9. Azide-alkene cycloaddition via Transition State 1
DOI: 10.14469/hpc/4325 Metadata
Created: 2018-05-31 10:36
Last modified: 2023-12-07 08:25
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 Calculations, revision A.03
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/4065 | Azide-Alkene: DFT |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/4302 | Product TS115, b3lyp+GD3BJ/6-311++G(d,p) T=353 -933.517236 = -11.72 |
| 10.14469/hpc/4279 | TS115, b3lyp+GD3BJ/6-311++G(d,p) 353 -933.464174 |
| 10.14469/hpc/4304 | Product TS114, wB97XD/6-311++G(d,p) T=353 -933.115633 |
| 10.14469/hpc/4307 | Product TS114, b3lyp/6-311++G(d,p) T=353 -933.441045 |
| 10.14469/hpc/4306 | Product TS115, b3lyp/6-311++G(d,p) T=353 -933.439711 -4.10 |
| 10.14469/hpc/4298 | Reactant 114, b3lyp+GD3BJ/6-311++G(d,p) T=353 basis 567 functions, -933.498665 |
| 10.14469/hpc/4291 | TS114, wB97XD/6-311++G(d,p) -933.041544 |
| 10.14469/hpc/4303 | Product TS114, b3lyp+GD3BJ/6-311++G(d,p) T=353 -933.516172 |
| 10.14469/hpc/4305 | Product TS115, wB97XD/6-311++G(d,p) T=353 -933.116809 = -18.25 |
| 10.14469/hpc/4259 | TS115, b3lyp/def2-qzvpp -933.536795 |
| 10.14469/hpc/4261 | TS114, b3lyp+GD3BJ/def2-qzvpp -933.610328 353=-933.623638 |
| 10.14469/hpc/4278 | TS115, b3lyp+GD3BJ/def2-qzvpp -933.614735 2.77 353 = -933.628022 |
| 10.14469/hpc/4274 | TS115, wB97XD/def2-qzvpp -933.191283 2.25 |
| 10.14469/hpc/4260 | TS114, b3lyp/def2-qzvpp -933.535188 +1.00 |
| 10.14469/hpc/4363 | Reactant 114, b3lyp+GD3BJ/Def2-QZVPP 353 -933.666221 |
| 10.14469/hpc/4285 | Reactant 114, b3lyp+GD3BJ/6-311++G(d,p) 353 -933.498551 |
| 10.14469/hpc/4267 | TS114, wB97XD/def2-qzvpp -933.187695 |
| 10.14469/hpc/4299 | Reactant 114, wB97XD/6-311++G(d,p) 353 -933.087723 |
| 10.14469/hpc/4280 | TS114, b3lyp+GD3BJ/6-311++G(d,p) 353 -933.459259 3.08 |
| 10.14469/hpc/4300 | Reactant 114, b3lyp/6-311++G(d,p) 353 -933.433176 |
| 10.14469/hpc/4292 | TS115, wB97XD/6-311++G(d,p) 353 -933.045187 |
| 10.14469/hpc/4455 | Reactant 114, wB97XD/Def2-QZVPP 353 -933.251767 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1039/c8gc01797b | Thermal azide–alkene cycloaddition reactions: straightforward multi-gram access to Δ2-1,2,3- triazolines in deep eutectic solvents |