An Ambimodal Trispericyclic Transition State
DOI: 10.14469/hpc/5590 Metadata
Created: 2019-04-30 07:32
Last modified: 2019-05-03 06:07
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/5588 | Houk TS1 6-31G(d) benzene IRC |
| 10.14469/hpc/5589 | Houk TS1 6-31G(d) water TS for second bond formation IRC |
| 10.14469/hpc/5587 | Houk TS1 6-31G(d) benzene |
| 10.14469/hpc/5586 | Houk TS1 6-31G(d) chloroform IRC |
| 10.14469/hpc/5569 | Houk TS1 6-31G(d) chloroform |
| 10.14469/hpc/5567 | Houk TS1 6-31G(d) water IRC |
| 10.14469/hpc/5566 | Houk TS1 6-31G(d), gas phase IRC |
| 10.14469/hpc/5568 | Houk TS1 Def2-TZVPP water G=-804.682270 |
| 10.14469/hpc/5584 | Houk TS1 Def2-TZVPP, gas phase G=-804.661924 |
| 10.14469/hpc/5591 | Houk TS2 Def2-TZVPP gas phase G=-804.661435 |
| 10.14469/hpc/5592 | Houk TS3 Def2-TZVPP gas phase G=-804.661654 |
| 10.14469/hpc/5593 | Houk TS1 Def2-TZVPP water IRC |
| 10.14469/hpc/5565 | Houk TS1 6-31G(d) water G=-804.395336 |
| 10.14469/hpc/5585 | Houk TS1 6-31G(d) water TS for second bond formation G=-804.397810 |
| 10.14469/hpc/5564 | Houk TS1 6-31G(d), gas phase G=-804.376378 |
| 10.14469/hpc/5598 | Houk TS1 Def2-TZVPP IRC |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | https://doi.org/10.1021/jacs.8b12674 | Article: Ambimodal Trispericyclic Transition State and Dynamic Control of Periselectivity |