Published April 29, 2026
| Version v1.0
Dataset
Open
DIRREB
Description
Excited state energies, ORCA output file and optimised ground state geometry of DIRREB. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270186096361 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.945 |
| E(S2) SA-CASSCF / eV | 4.414 |
| E(T1) SA-CASSCF / eV | 2.115 |
| E(T2) SA-CASSCF / eV | 3.468 |
| f(S1) SA-CASSCF | 0.088632447 |
| f(S2) SA-CASSCF | 2e-08 |
| E(S1) SC-NEVPT2 / eV | 2.835 |
| E(S2) SC-NEVPT2 / eV | 3.15 |
| E(T1) SC-NEVPT2 / eV | 1.68 |
| E(T2) SC-NEVPT2 / eV | 2.533 |
| f(S1) SC-NEVPT2 | 0.063694438 |
| f(S2) SC-NEVPT2 | 1.4e-08 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DIRREB |
| SMILES | Se 1C(=CC(C=C1c1ccccc1)=C1C=C(Se C(=C1)c1ccccc1)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C34H24Se2/c1-5-13-25(14-6-1)31-21-29(22-32(35-31)26-15-7-2-8-16-26)30-23-33(27-17-9-3-10-18-27)36-34(24-30)28-19-11-4-12-20-28/h1-24H |
| Molecular Formula | C34 H24 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DIRREB&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* |