Published April 29, 2026
| Version v1.0
Dataset
Open
SETTES
Description
Excited state energies, ORCA output file and optimised ground state geometry of SETTES. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cm301190c (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.16 |
| E(S2) SA-CASSCF / eV | 4.803 |
| E(T1) SA-CASSCF / eV | 2.864 |
| E(T2) SA-CASSCF / eV | 3.762 |
| f(S1) SA-CASSCF | 0.016848258 |
| f(S2) SA-CASSCF | 0.851701173 |
| E(S1) SC-NEVPT2 / eV | 2.802 |
| E(S2) SC-NEVPT2 / eV | 3.29 |
| E(T1) SC-NEVPT2 / eV | 2.442 |
| E(T2) SC-NEVPT2 / eV | 3.144 |
| f(S1) SC-NEVPT2 | 0.013323056 |
| f(S2) SC-NEVPT2 | 0.496880531 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SETTES |
| SMILES | c1ccc2c(c1)c1ccc3c4ccccc4c4c5ccccc5c5ccc6c7ccccc7c2c2c1c3c4c5c62 |
| InChI | InChI=1S/C40H20/c1-5-13-25-21(9-1)29-17-18-30-23-11-3-7-15-27(23)34-28-16-8-4-12-24(28)32-20-19-31-22-10-2-6-14-26(22)33(25)39-35(29)36(30)40(34)38(32)37(31)39/h1-20H |
| Molecular Formula | C40 H20 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SETTES&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* |