oxirane (ethylene oxide)-trans-2,3-d2 (S,S) wB97XD chloroform Def2-TZVPP using iso=2, anharmonic
DOI: 10.14469/hpc/9142 Metadata
Created: 2021-09-26 09:27
Last modified: 2022-01-12 12:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| t323-ni-2-3.gjf | 652 | chemical/x-gaussian-input | Gaussian input file |
| t323-ni-2-3.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9136 | VCD calibrations of oxirane-trans-2,3-d2 (S,S) |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -153.778290 |
| inchi | InChI=1S/C2H4O/c1-2-3-1/h1-2H2 |
| inchikey | IAYPIBMASNFSPL-UHFFFAOYSA-N |