B(NHMe)3 + RCO2H TS TZVPP, no PT
DOI: 10.14469/hpc/717 Metadata
Created: 2016-07-06 08:09
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/312 | Amide |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C5H16BN3O2/c1-5(10,11)9(4)6(7-2)8-3/h7-10H,1-4H3/t5-/m1/s1 |
| inchi | InChI=1S/C5H17BN3O2/c1-5(10,11)9(4)6(7-2)8-3/h7-11H,1-4H3 |
| inchikey | TWEOQZVJDJNSFN-RXMQYKEDSA-N |
| inchikey | QVTMRFUWOSREOL-UHFFFAOYSA-N |