tri(pyrrolidin-1-yl)borane, b3lyp+GD3BJ/scrf=chloroform
DOI: 10.14469/hpc/3692 Metadata
Created: 2018-02-22 11:16
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 | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 79KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 22MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| B(pyrrolidine)3.mnova | 530KB | chemical/x-mnova | MestreNova dataset |
| B(pyrrolidine)3.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for B(pyrrolidine)3.mnova |
| chemdraw.cdxml | 14KB | chemical/x-cdxml | Chemdraw representation |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3703 | 11B NMR chemical shifts computed at the B3LYP+GD3BJ/aug-cc-pvDZ/SCRF=solvent method. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C12H24BN3/c1-2-8-14(7-1)13(15-9-3-4-10-15)16-11-5-6-12-16/h1-12H2 |
| inchikey | JQUDDMWQHIFUQI-UHFFFAOYSA-N |