KBDCTB10 (O-B bonds) NBO7 C2-symmetry Water to model crystal environment
DOI: 10.14469/hpc/13928 Metadata
Created: 2024-03-20 07:06
Last modified: 2024-04-30 13:06
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| KBDCTB10-2-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| KBDCTB10-2-2.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 41MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 75MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14092 | Detecting anomeric effects in tetrahedral boron bearing four oxygen substituents. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1542.066927 |
| inchi | InChI=1S/C12H12BO14/c14-5(15)1-11(2-6(16)17)9(22)24-13(26-11)25-10(23)12(27-13,3-7(18)19)4-8(20)21/h1-4H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21) |
| inchikey | FKKOZLOYEZNBCV-UHFFFAOYSA-N |