Published April 29, 2026
| Version v1.0
Dataset
Open
ILEXAY
Description
Excited state energies, ORCA output file and optimised ground state geometry of ILEXAY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(12.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cm025758r (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.203 |
| E(S2) SA-CASSCF / eV | 6.099 |
| E(T1) SA-CASSCF / eV | 3.767 |
| E(T2) SA-CASSCF / eV | 3.801 |
| f(S1) SA-CASSCF | 0.019620505 |
| f(S2) SA-CASSCF | 0.008732215 |
| E(S1) SC-NEVPT2 / eV | 2.639 |
| E(S2) SC-NEVPT2 / eV | 4.392 |
| E(T1) SC-NEVPT2 / eV | 3.5 |
| E(T2) SC-NEVPT2 / eV | 3.867 |
| f(S1) SC-NEVPT2 | 0.009950815 |
| f(S2) SC-NEVPT2 | 0.006287708 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ILEXAY |
| SMILES | C1SC2=C(S1)Se C(Se 2)=C1SC=CS1 |
| InChI | InChI=1S/C7H4S4Se2/c1-2-9-4(8-1)7-12-5-6(13-7)11-3-10-5/h1-2H,3H2 |
| Molecular Formula | C7 H4 S4 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ILEXAY&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* |