III(t)-TS [oct, twisted] as per Figure S35
DOI: 10.14469/hpc/3784 Metadata
Created: 2018-03-06 12:39
Last modified: 2019-08-05 18:12
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 28MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 14KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3779 | DFT data as per Figure S35 (initiation step) |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C33H54N2O2.C6H8O4.CH3O.Al/c1-29(2,3)21-15-23(31(7,8)9)27(36)25(17-21)34-19-33(13,14)20-35-26-18-22(30(4,5)6)16-24(28(26)37)32(10,11)12;1-3-5(7)10-4(2)6(8)9-3;1-2;/h15-18,34-37H,19-20H2,1-14H3;3-4H,1-2H3;1H3;/q;2*-1;+4/p-2/t;3-,4-;;/m.0../s1 |
| inchikey | AIALGMDSFYMVIK-VQVBRHRRSA-L |