“Angular” spirocyclic azetidines: synthesis, characterization, and evaluation in drug discovery. Dispersion contributions
DOI: 10.14469/hpc/14602 Metadata
Created: 2024-09-03 09:31
Last modified: 2024-09-05 07:32
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 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/14603 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, trans G = -1796.676682, 2nd step G = -1796.676291 Dispersion -0.0957175063 DDisp -2.24 kcal/mol |
| 10.14469/hpc/14604 | B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis, 2nd step G = -1796.673222 Dispersion -0.0921529315 |
| 10.14469/hpc/14605 | B3LYP/Def2-TZVPP, GD3BJ, TS chair t-butyl trans, alt pi-face, with t-butyl group equatorial, G = -1608.268690, DG = 1.8 higher than cis. Dispersion -0.0821610301 |
| 10.14469/hpc/14606 | B3LYP/Def2-TZVPP, GD3BJ, TS chair t-butyl cis, G = -1608.271559 Dispersion term -0.0870503934 DDisp -3.07 |
| 10.14469/hpc/14607 | B3LYP/Def2-TZVPP, GD3BJ, TS chair t-butyl alt pi-face tran trans with t-butyl group equatorial, 2nd step G = -1608.266205 Dispersion -0.0822209238 |
| 10.14469/hpc/14608 | B3LYP/Def2-TZVPP, GD3BJ, TS chair t-butyl cis, G = -1608.271559, ==> 2nd step G = -1608.269820 DG = 2.27 kcal/mol, Dispersion term -0.0873905099 DDisp 3.24 kcal/mol |