TS1, b3lyp+GD3BJ/Def2-TZVPP, SCRF=THF, ΔG = -1712.699326, => G = -1714.704028
DOI: 10.14469/hpc/9421 Metadata
Created: 2021-10-08 18:15
Last modified: 2021-10-29 11:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| gaussian-8-7.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian-8-7.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 173MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9238 | Computational data for transition state models for a Stereoselective Hydride Transfer Reaction with contributions from Attractive Dispersion Force Control |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1714.704028 |
| inchi | InChI=1S/C17H24O.C11H17O.2C4H8O.Li/c1-16(2,3)5-4-15(18)17-9-12-6-13(10-17)8-14(7-12)11-17;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h12-14H,6-11H2,1-3H3;8-10H,1-7H2;2*1-4H2;/q-1;;;;+1/t12-,13+,14-,17-;8-,9+,10-,11-;;; |
| inchikey | XIQKZDTWDBVVDZ-WVHJBSCFSA-N |