Triple-H with methanol. B3LYP/6-311+G(d,p)/Lanl2dz, replication of original calculation
DOI: 10.14469/hpc/15568 Metadata
Created: 2025-10-27 12:32
Last modified: 2025-10-27 13:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| triple-H.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| triple-H.log | 579KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 18MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -4277.026343 |
| inchi | InChI=1S/C7H7O.C2H4O2.CH3.12H2O.O.Pd.3Ti/c8-6-7-4-2-1-3-5-7;3-1-2-4;;;;;;;;;;;;;;;;;;/h1-5H,6H2;1-2H2;1H3;12*1H2;;;;;/q;-1;;;;;;;;;;;;;;;;+3;2*+4/p-10 |
| inchikey | FURRUECXWQVJLS-UHFFFAOYSA-D |