Data · dataset · 2026
Nitroarylphosphines: an overlooked family of ligands
Listed in Borealis
This contains all log files produced by the quantum chemical calculations related to phosphines of this study and their complexes with the W(CO)5 and Ni(CO)3 fragments, performed with Gaussian (.log) and ORCA (.out) suites of programs.
Description
They contain, among many useful types of information, the gas-phase optimized atomic coordinates for the compounds of interest as well as various useful thermochemical data. In .log files, the polarizability data was edited out to allow compatibility with older versions of Gaussview.
This data is available upon request.
Links
Where it is published
- Dataverse dataset page borealisdata.ca/dataset.xhtml?persistentId=doi%3A10.5683%2FSP4%2FPCGTQA ↗
landing page · from borealisdata ca
- DOI doi.org/10.5683/sp4/pcgtqa ↗
DOI / persistent id · from borealisdata ca
Catalogue records · 1
- Dataverse API borealisdata.ca/api/datasets/:persistentId/?persistentId=doi%3A10.5683%2FSP4%2… ↗
metadata API · from borealisdata ca
Topics
Provenance · 1 source records, 8 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Borealis | doi:10.5683/SP4/PCGTQA | 10 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].dataverse_subject:chemistry | source · borealisdata ca | connector:borealisdata_ca@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · borealisdata ca | connector:borealisdata_ca@1.0.0 | /subjects |
| created_date | source · borealisdata ca | connector:borealisdata_ca@1.0.0 | |
| description | source · borealisdata ca | connector:borealisdata_ca@1.0.0 | /description |
| publication_date | source · borealisdata ca | connector:borealisdata_ca@1.0.0 | |
| title | source · borealisdata ca | connector:borealisdata_ca@1.0.0 | /name |
| updated_date | source · borealisdata ca | connector:borealisdata_ca@1.0.0 | |
| version_label | source · borealisdata ca | connector:borealisdata_ca@1.0.0 |