ANUVUD, calculation of unit geometry and NBO analysis
DOI: 10.14469/hpc/9031 Metadata
Created: 2021-09-16 11:39
Last modified: 2021-10-02 07:40
License: Creative Commons: Public Domain Dedication 1.0
Funding: P81664_CHSN: "catalytic dir amidation react".
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ANUVUD-3.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| ANUVUD-3.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 10KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9158 | A Comparison of descriptive metadata across different data repositories |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.17632/dgtvds3xn5.1 | ANUVUD, calculation of unit geometry and NBO analysis |
| References | 10.5281/zenodo.5511966 | ANUVUD, calculation of unit geometry and NBO analysis |
| References | 10.6084/m9.figshare.16685497 | ANUVUD, calculation of unit geometry and NBO analysis |
| References | 10.7910/DVN/4BWOYK | Replication Data for: ANUVUD, calculation of unit geometry and NBO analysis |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1705.490787 |
| inchi | InChI=1S/C25H39NO9/c1-6-26-20-24-13-9-12-14(31-2)10-23(29,16(13)17(12)33-4)25(26,30)19(34-5)18(24)22(11-27,21(28)35-20)8-7-15(24)32-3/h12-20,27,29-30H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,22+,23-,24+,25+/m1/s1 |
| inchikey | VELNVPXNOKVVTC-VJKZSTDTSA-N |