Published April 29, 2026
| Version v1.0
Dataset
Open
DAFHAT
Description
Excited state energies, ORCA output file and optimised ground state geometry of DAFHAT. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270185006047 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.954 |
| E(S2) SA-CASSCF / eV | 6.52 |
| E(T1) SA-CASSCF / eV | 3.53 |
| E(T2) SA-CASSCF / eV | 3.826 |
| f(S1) SA-CASSCF | 0.007629659 |
| f(S2) SA-CASSCF | 0.109480698 |
| E(S1) SC-NEVPT2 / eV | 2.423 |
| E(S2) SC-NEVPT2 / eV | 4.355 |
| E(T1) SC-NEVPT2 / eV | 3.318 |
| E(T2) SC-NEVPT2 / eV | 3.716 |
| f(S1) SC-NEVPT2 | 0.003731362 |
| f(S2) SC-NEVPT2 | 0.073122593 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DAFHAT |
| SMILES | CSC1=C(C)SC(S1)=C1SC(=C(SC)S1)C |
| InChI | InChI=1S/C10H12S6/c1-5-7(11-3)15-9(13-5)10-14-6(2)8(12-4)16-10/h1-4H3 |
| Molecular Formula | C10 H12 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DAFHAT&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* |