YOWJIG
DOI: 10.14469/hpc/10701 Metadata
Created: 2022-07-25 10:33
Last modified: 2022-07-30 16:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| opt3.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| opt3.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 94MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 10KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9242 | 3.3 - PredictionSet-19FNMR |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1731.088750 |
| inchi | InChI=1S/C33H33BF3NO/c1-2-3-4-5-6-11-24-39-28-22-20-27(21-23-28)38-31-14-9-7-12-29(31)33(30-13-8-10-15-32(30)38)25-16-18-26(19-17-25)34(35,36)37/h7-10,12-23H,2-6,11,24H2,1H3 |
| inchikey | AFJQGCDTVQNGFS-UHFFFAOYSA-N |