Published April 29, 2026
| Version v1.0
Dataset
Open
QUDZUK
Description
Excited state energies, ORCA output file and optimised ground state geometry of QUDZUK. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b006173p (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.295 |
| E(S2) SA-CASSCF / eV | 4.446 |
| E(T1) SA-CASSCF / eV | 2.112 |
| E(T2) SA-CASSCF / eV | 2.188 |
| f(S1) SA-CASSCF | 5.71e-05 |
| f(S2) SA-CASSCF | 0.173704375 |
| E(S1) SC-NEVPT2 / eV | 2.356 |
| E(S2) SC-NEVPT2 / eV | 3.699 |
| E(T1) SC-NEVPT2 / eV | 2.188 |
| E(T2) SC-NEVPT2 / eV | 2.289 |
| f(S1) SC-NEVPT2 | 5.86e-05 |
| f(S2) SC-NEVPT2 | 0.144512345 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QUDZUK |
| SMILES | S=C1SC(SC1=C1SC=CS1)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C11H6S9/c12-6-5(7-13-1-2-14-7)17-10(18-6)11-19-8-9(20-11)16-4-3-15-8/h1-2H,3-4H2 |
| Molecular Formula | C11 H6 S9 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QUDZUK&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* |