XOVZOY (O-B bonds) Def2-TZVPP water tri-anion, D3 symmetry NBO7 Wiberg
DOI: 10.14469/hpc/13938 Metadata
Created: 2024-03-25 08:28
Last modified: 2024-04-30 13:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| XOVZOY-D3-4.gjf | 10KB | chemical/x-gaussian-input | Gaussian input file |
| XOVZOY-D3-4.log | 977KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 701MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 25KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14092 | Detecting anomeric effects in tetrahedral boron bearing four oxygen substituents. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C84H78B3O12/c1-7-13-19-49-25-31-61-55(37-49)43-67-79-73(61)74-62-32-26-50(20-14-8-2)38-56(62)44-68-80(74)95-86(90-68)91-70-46-58-40-53(23-17-11-5)29-35-65(58)77(82(70)97-86)78-66-36-30-54(24-18-12-6)42-60(66)48-72-84(78)99-87(93-72)92-71-47-59-41-52(22-16-10-4)28-34-64(59)76(83(71)98-87)75-63-33-27-51(21-15-9-3)39-57(63)45-69-81(75)96-85(88-67,89-69)94-79/h25-48H,7-24H2,1-6H3 |
| inchikey | GSOFLBDNNRFMRP-UHFFFAOYSA-N |