Published April 29, 2026
| Version v1.0
Dataset
Open
HODZAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of HODZAD. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejic.201402006 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.829 |
| E(S2) SA-CASSCF / eV | 5.638 |
| E(T1) SA-CASSCF / eV | 3.526 |
| E(T2) SA-CASSCF / eV | 3.555 |
| f(S1) SA-CASSCF | 0.001230101 |
| f(S2) SA-CASSCF | 0.07500984 |
| E(S1) SC-NEVPT2 / eV | 2.975 |
| E(S2) SC-NEVPT2 / eV | 3.918 |
| E(T1) SC-NEVPT2 / eV | 2.863 |
| E(T2) SC-NEVPT2 / eV | 3.243 |
| f(S1) SC-NEVPT2 | 0.000757814 |
| f(S2) SC-NEVPT2 | 0.052130644 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HODZAD |
| SMILES | CC(C)=C1SC2=C(S1)SC(S2)=C1SC2=C(S1)Se CCSe 2 |
| InChI | InChI=1S/C12H10S6Se2/c1-5(2)6-13-7-8(14-6)16-9(15-7)10-17-11-12(18-10)20-4-3-19-11/h3-4H2,1-2H3 |
| Molecular Formula | C12 H10 S6 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HODZAD&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |