zenodoopen
All structures for electronic coupling for TEMPO
<ol> <li>'all_263_structures' folder contains all 263 structures' xyz files.</li> <li> 'results_all_coup_casscf_ma_tzvp.csv' contains names of all the structures with correct active space obtained using CASSCF-GMH1.</li> <li> 'results_all_coup_casscf_ma_svp.csv' contains names of all the structures with correct active space obtained using CASSCF-GMH2.</li> <li>'tddft_basis_coupling.csv' contains names of the five randomly selected structures.</li> </ol>
ShareScore
32/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 4
- Harmonization
- 4
- Access
- 16
- Reuse readiness
- 8
- Engagement
- 0
ScienceDex for faculty
Your academic CV and NIH biosketch
Make your CV in your school's format and your NIH biosketch from it, then download both as Word files.