Pinacol, step 1 on reaction path, NBO
DOI: 10.14469/hpc/13113 Metadata
Created: 2023-08-24 10:03
Last modified: 2023-09-04 08:55
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Pin-1.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Pin-1.log | 282KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12683 | Spivey |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/12680 | IRC |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C6H13O.H2O/c1-5(2)6(3,4)7;/h7H,1-4H3;1H2 |
| inchi | InChI=1S/C6H15O2/c1-5(2,7)6(3,4)8/h7H,8H2,1-4H3 |
| inchi | InChI=1S/C6H13O.H2O/c1-5(2)6(3,4)7;/h7H,1-4H3;1H2 |
| inchikey | KOMFWUFHTFQHSZ-UHFFFAOYSA-N |
| inchikey | DTUCHOMROVQYKC-UHFFFAOYSA-N |
| inchikey | KOMFWUFHTFQHSZ-UHFFFAOYSA-N |