(CF3)2CO-MP2/aug-cc-pvdz/NMR
DOI: 10.14469/hpc/9481 Metadata
Created: 2021-10-10 13:49
Last modified: 2021-10-27 15:22
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| MP2-hexafluoroacetone-NMR.gjf | 764 | chemical/x-gaussian-input | Gaussian input file |
| MP2-hexafluoroacetone-NMR.log | 34KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9856 | MP2/aug-cc-pvdz |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9 |
| inchikey | VBZWSGALLODQNC-UHFFFAOYSA-N |