Dataset Open Access
Computational data for selection of PBE+50HFX functional for studying Ru-Cl/H-PR3 complexes
Robert K Szilagyi;
Savio Poovathingal;
Timothy K Minton
JSON Export
{
"files": [
{
"links": {
"self": "https://zenodo.org/api/files/335b45c2-0014-4f65-ac2e-048afd1d0ba6/basis_sets.zip"
},
"checksum": "md5:09407c7bafc53332fb38b5112eacd1cf",
"bucket": "335b45c2-0014-4f65-ac2e-048afd1d0ba6",
"key": "basis_sets.zip",
"type": "zip",
"size": 15116
},
{
"links": {
"self": "https://zenodo.org/api/files/335b45c2-0014-4f65-ac2e-048afd1d0ba6/CCDB.zip"
},
"checksum": "md5:16a298ee29a1ef4f7befb26eb24afbdc",
"bucket": "335b45c2-0014-4f65-ac2e-048afd1d0ba6",
"key": "CCDB.zip",
"type": "zip",
"size": 5940572
},
{
"links": {
"self": "https://zenodo.org/api/files/335b45c2-0014-4f65-ac2e-048afd1d0ba6/density_difference.zip"
},
"checksum": "md5:0bb3061ff322bc2eb7136ed9fafb4dd0",
"bucket": "335b45c2-0014-4f65-ac2e-048afd1d0ba6",
"key": "density_difference.zip",
"type": "zip",
"size": 183080749
},
{
"links": {
"self": "https://zenodo.org/api/files/335b45c2-0014-4f65-ac2e-048afd1d0ba6/DFT.zip"
},
"checksum": "md5:97e4c0f7ac71e16647bfd37066140f88",
"bucket": "335b45c2-0014-4f65-ac2e-048afd1d0ba6",
"key": "DFT.zip",
"type": "zip",
"size": 248202
},
{
"links": {
"self": "https://zenodo.org/api/files/335b45c2-0014-4f65-ac2e-048afd1d0ba6/inventory"
},
"checksum": "md5:c16455b39192d926ba86c501d3f9fff4",
"bucket": "335b45c2-0014-4f65-ac2e-048afd1d0ba6",
"key": "inventory",
"type": "",
"size": 70599
},
{
"links": {
"self": "https://zenodo.org/api/files/335b45c2-0014-4f65-ac2e-048afd1d0ba6/labelling.pdf"
},
"checksum": "md5:3c6cfe7fd6f724c226f75eebd2dfa076",
"bucket": "335b45c2-0014-4f65-ac2e-048afd1d0ba6",
"key": "labelling.pdf",
"type": "pdf",
"size": 196721
},
{
"links": {
"self": "https://zenodo.org/api/files/335b45c2-0014-4f65-ac2e-048afd1d0ba6/populations.zip"
},
"checksum": "md5:2e9b16d6cb04ad72831490c2e046dadb",
"bucket": "335b45c2-0014-4f65-ac2e-048afd1d0ba6",
"key": "populations.zip",
"type": "zip",
"size": 2204166065
},
{
"links": {
"self": "https://zenodo.org/api/files/335b45c2-0014-4f65-ac2e-048afd1d0ba6/_README.txt"
},
"checksum": "md5:0db35831eaa4e32e5264f08389a7e56d",
"bucket": "335b45c2-0014-4f65-ac2e-048afd1d0ba6",
"key": "_README.txt",
"type": "txt",
"size": 1597
},
{
"links": {
"self": "https://zenodo.org/api/files/335b45c2-0014-4f65-ac2e-048afd1d0ba6/SOPs.zip"
},
"checksum": "md5:3ddd48e4fdd6be2ea3698accae682f4e",
"bucket": "335b45c2-0014-4f65-ac2e-048afd1d0ba6",
"key": "SOPs.zip",
"type": "zip",
"size": 14664610
},
{
"links": {
"self": "https://zenodo.org/api/files/335b45c2-0014-4f65-ac2e-048afd1d0ba6/speciation.zip"
},
"checksum": "md5:e7cb879d6a54894921aa2ae3aa1584fb",
"bucket": "335b45c2-0014-4f65-ac2e-048afd1d0ba6",
"key": "speciation.zip",
"type": "zip",
"size": 1018437
},
{
"links": {
"self": "https://zenodo.org/api/files/335b45c2-0014-4f65-ac2e-048afd1d0ba6/WFN.zip"
},
"checksum": "md5:eddb6db4c8f4d5c32d5cc08f3f75a0d1",
"bucket": "335b45c2-0014-4f65-ac2e-048afd1d0ba6",
"key": "WFN.zip",
"type": "zip",
"size": 118962
},
{
"links": {
"self": "https://zenodo.org/api/files/335b45c2-0014-4f65-ac2e-048afd1d0ba6/Z-matrix.zip"
},
"checksum": "md5:fe1b0b25d6ef568a89c193a11a385325",
"bucket": "335b45c2-0014-4f65-ac2e-048afd1d0ba6",
"key": "Z-matrix.zip",
"type": "zip",
"size": 5408
}
],
"owners": [
38528
],
"doi": "10.5281/zenodo.1203675",
"stats": {
"version_unique_downloads": 50.0,
"unique_views": 34.0,
"views": 35.0,
"version_views": 187.0,
"unique_downloads": 4.0,
"version_unique_views": 155.0,
"volume": 2621678022.0,
"version_downloads": 221.0,
"downloads": 30.0,
"version_volume": 46384054904.0
},
"links": {
"doi": "https://doi.org/10.5281/zenodo.1203675",
"conceptdoi": "https://doi.org/10.5281/zenodo.1203674",
"bucket": "https://zenodo.org/api/files/335b45c2-0014-4f65-ac2e-048afd1d0ba6",
"conceptbadge": "https://zenodo.org/badge/doi/10.5281/zenodo.1203674.svg",
"html": "https://zenodo.org/record/1203675",
"latest_html": "https://zenodo.org/record/1478258",
"badge": "https://zenodo.org/badge/doi/10.5281/zenodo.1203675.svg",
"latest": "https://zenodo.org/api/records/1478258"
},
"conceptdoi": "10.5281/zenodo.1203674",
"created": "2018-03-23T04:44:41.308389+00:00",
"updated": "2020-01-24T19:26:01.621613+00:00",
"conceptrecid": "1203674",
"revision": 9,
"id": 1203675,
"metadata": {
"access_right_category": "success",
"doi": "10.5281/zenodo.1203675",
"description": "<p>The dataset provides all relevant computational data for selecting the hybrid GGA functional (PBE) with 50% HF exchange and saturated (def2TZVP) basis set as the most reasonable level of theory that reproduces the current golden standard of CCSD(T) results for Ru-Cl/H-PR3 complexes.<br>\nThe file <strong>inventory</strong> gives you an overview of the data entries provided. <br>\nThe PDF file <strong>labelling.pdf</strong> defines the symbols used for labelling various complexes.<br>\nIn brief, the archive content is as follows:</p>\n\n<p><strong>basis_sets</strong> - definition of BS1 to BS5 <br>\n<strong>Z-matrix</strong> - definition of internal coordinates for isomers considered<br>\n<strong>SOPs</strong> - operation procedures for how to derive atomic orbital compositions</p>\n\n<p><strong>DFT</strong> - optimized structures calculated using various density functionals<br>\n<strong>WFN</strong> - optimized structures calculated at various levels of wave function theory<br>\n<strong>populations</strong> - summary of electronic structure analysis<br>\n<strong>density_difference</strong> - manipulated cube files used for electron density contours</p>\n\n<p><strong>CCDB</strong> - optimized structures of XRD characterized Ru-Cl/H-PR3 complexes<br>\n<strong>speciation</strong> - structural optimization and energetics of reaction pathways</p>",
"language": "eng",
"title": "Computational data for selection of PBE+50HFX functional for studying Ru-Cl/H-PR3 complexes",
"license": {
"id": "CC-BY-4.0"
},
"notes": "publication DOI will be provided upon acceptance of manuscript for publication",
"relations": {
"version": [
{
"count": 3,
"index": 0,
"parent": {
"pid_type": "recid",
"pid_value": "1203674"
},
"is_last": false,
"last_child": {
"pid_type": "recid",
"pid_value": "1478258"
}
}
]
},
"version": "1.0",
"keywords": [
"ruthenium complexes",
"chloro/hydrido/phosphino ligands",
"ab initio wave function",
"basis set saturation limit",
"density functional theory",
"homogeneous complex speciation"
],
"publication_date": "2018-03-19",
"creators": [
{
"orcid": "0000-0002-9314-6222",
"affiliation": "Montana State University",
"name": "Robert K Szilagyi"
},
{
"orcid": "0000-0001-7350-5104",
"affiliation": "Montana State University",
"name": "Savio Poovathingal"
},
{
"orcid": "0000-0003-4577-7879",
"affiliation": "Montana State University",
"name": "Timothy K Minton"
}
],
"access_right": "open",
"resource_type": {
"type": "dataset",
"title": "Dataset"
},
"related_identifiers": [
{
"scheme": "doi",
"identifier": "10.5281/zenodo.1203674",
"relation": "isVersionOf"
}
]
}
}
187
221
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 187 | 35 |
| Downloads | 221 | 30 |
| Data volume | 46.4 GB | 2.6 GB |
| Unique views | 155 | 34 |
| Unique downloads | 50 | 4 |
Indexed in
- Publication date:
- March 19, 2018
- DOI:
-
- Keyword(s):
- ruthenium complexes chloro/hydrido/phosphino ligands ab initio wave function basis set saturation limit density functional theory homogeneous complex speciation
- License (for files):
- Creative Commons Attribution 4.0 International