2,3-dimethylbutane-1,2,3-triol 1-OH protonated, G = -463.208816
DOI: 10.14469/hpc/12728 Metadata
Created: 2023-06-26 17:47
Last modified: 2023-07-02 08:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-9-2-4-8-8-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-9-2-4-8-8-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 10MB | 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 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -463.208816 |
| inchi | InChI=1S/C6H13O2.H2O/c1-5(2)6(3,8)4-7;/h7-8H,4H2,1-3H3;1H2/t6-;/m0./s1 |
| inchi | InChI=1S/C6H15O3/c1-5(2,8)6(3,9)4-7/h7,9H,4,8H2,1-3H3/t6-/m0/s1 |
| inchi | InChI=1S/C6H13O2.H2O/c1-5(2)6(3,8)4-7;/h7-8H,4H2,1-3H3;1H2/t6-;/m0./s1 |
| inchikey | KLCUBOKNWZCAIX-LURJTMIESA-N |
| inchikey | UGNZBCHRTFODLI-RGMNGODLSA-N |