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

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Members

DOIDescription
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)

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