Spirocyclic-azetidines, R = OCH2Ph (Benzyl)
DOI: 10.14469/hpc/13646 Metadata
Created: 2024-01-18 08:09
Last modified: 2024-10-01 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| OBz.txt | 331 | text/plain | Summary of alternate face calculations |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13611 | “Angular” spirocyclic azetidines: synthesis, characterization, and evaluation in drug discovery |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/13721 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis, G = -1796.671615 rot 2 -1796.675603 IRC |
| 10.14469/hpc/13719 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis, G = -1796.671615 rot 2 -1796.675603 |
| 10.14469/hpc/13679 | 4-OCH2Ph methylenecyclohexane, axial, G = -619.593429 |
| 10.14469/hpc/13686 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, trans G = -1796.676682, DG = -3.2 IRC |
| 10.14469/hpc/13642 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, trans G = -1796.676682, DG = -3.2 |
| 10.14469/hpc/13723 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis, G = -1796.671615 rot 2 -1796.675603 2nd step G = -1796.673222 IRC |
| 10.14469/hpc/13680 | 4-OCH2Ph methylenecyclohexane, equatorial, G = -619.593697 |
| 10.14469/hpc/13641 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis, G = -1796.671615 |
| 10.14469/hpc/13711 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis, ==> 2nd step G = -1796.669328, IRC |
| 10.14469/hpc/14089 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis, G = -1796.671615 rot 2 -1796.675603 /-1796.676682 trans ==> alt pi-face, trans G = -1796.672195 IRC |
| 10.14469/hpc/13685 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis, G = -1796.671615, IRC |
| 10.14469/hpc/13692 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis, ==> 2nd step G = -1796.669328 |
| 10.14469/hpc/13869 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis, G = -1796.671615 rot 2 -1796.675603 /-1796.676682 trans ==> alt pi-face, trans G = -1796.672711 |
| 10.14469/hpc/13873 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis, G = -1796.671615 rot 2 -1796.675603 /-1796.676682 trans ==> alt pi-face, trans G = -1796.672711 IRC |
| 10.14469/hpc/14286 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis alt pi-face G = -1796.674056 (-1796.676682) |
| 10.14469/hpc/14292 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis alt pi-face G = -1796.674056 (-1796.676682) IRC |
| 10.14469/hpc/13707 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, trans G = -1796.676682, DG = -3.2 ==> 2nd step G = -1796.676291 IRC |
| 10.14469/hpc/13701 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, trans G = -1796.676682, 2nd step G = -1796.676291 |
| 10.14469/hpc/13877 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis, G = -1796.671615 rot 2 -1796.675603 /-1796.676682 trans ==> alt pi-face, trans G = -1796.672195 |
| 10.14469/hpc/13720 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis, G = -1796.671615 rot 2 -1796.675603 2nd step G = -1796.673222 |
| 10.14469/hpc/13643 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, trans G = -1796.676682, DG = -3.2 IRC, stepsize = 20 |
| 10.14469/hpc/14285 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, trans, alt pi-face 2nd step G = -1796.669178 ( -1796.676291) |
| 10.14469/hpc/14303 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis alt pi-face G = -1796.674056 (-1796.676682) IRC => 2nd step G =-1796.673539 |
| 10.14469/hpc/14304 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis alt pi-face G = -1796.674056 (-1796.676682) IRC => 2nd step G =-1796.673539 IRC |
| 10.14469/hpc/14305 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, trans alt pi-face from CO2Et structure TS 2nd step G = -1796.669178 ( -1796.676291) conformer 2 -1796.662947 |