Detecting anomeric effects in tetrahedral boron bearing four oxygen substituents.
DOI: 10.14469/hpc/14092 Metadata
Created: 2024-04-30 13:03
Last modified: 2024-05-04 08:32
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/13938 | XOVZOY (O-B bonds) Def2-TZVPP water tri-anion, D3 symmetry NBO7 Wiberg |
| 10.14469/hpc/13928 | KBDCTB10 (O-B bonds) NBO7 C2-symmetry Water to model crystal environment |
| 10.14469/hpc/13934 | KBDCTB10 (O-B bonds) NBO7 C2-symmetry with acid dihedral frozen to crystal structure |
| 10.14469/hpc/13935 | KBDCTB10 (O-B bonds) NBO7 C2-symmetry with acid group rotated to form H-bond |
| 10.14469/hpc/13927 | QIXREW MN15L NBO7 (O-B bonds) |
| 10.14469/hpc/13936 | QIXRRW (B-O bonds) |