Data · dataset · 2026
Replication Data for: "Implementation of EC-RISM for ADC(2) and CC2 to Include Solvent Granularity Effects in Excited-State Energies and Gradients"
Listed in TUDOdata
The project is concerned with interfacing EC-RISM with ADC(2) and CC2 for excitation energies and geometry optimizations in ground and excited states.
Description
The reported calculations demonstrate the feasibility and show typical results compared with the implemented method in comparison with gas phase calculations and calculations that use (only) the COSMO solvation model. The dataset contains the structures, input files, and the output files with the original data for the calculations of the ground- and excited-state energies, transition energies, and potential energy curves.
Links
Where it is published
- Dataverse dataset page data.tu-dortmund.de/dataset.xhtml?persistentId=doi%3A10.17877%2FRESOLV-2026-MKZU5U… ↗
landing page · from data tu dortmund de
- DOI doi.org/10.17877/resolv-2026-mkzu5udm ↗
DOI / persistent id · from data tu dortmund de
Catalogue records · 1
- Dataverse API data.tu-dortmund.de/api/datasets/:persistentId/?persistentId=doi%3A10.17877%2FRESO… ↗
metadata API · from data tu dortmund de
Topics
- From keywords
- Chemistry · Energy · Engineering · Humanities · Mathematics & Statistics · Physics · Social Science
- Inferred from text
- Atomic, molecular and optical physics 71%
Provenance · 1 source records, 16 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| TUDOdata | doi:10.17877/RESOLV-2026-MKZU5UDM | 10 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:5102 | enrichment · data tu dortmund de | taxonomy-embedding@1.0.0 | title+keywords+description (71%) |
| concepts[field].dataverse_subject:chemistry | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].dataverse_subject:physics | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:energy | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:engineering | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:humanities | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:mathematics-statistics | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:physics | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:social-science | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| created_date | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | |
| description | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /description |
| publication_date | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | |
| title | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /name |
| updated_date | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | |
| version_label | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 |