Published April 29, 2026
| Version v1.0
Dataset
Open
DONBEP
Description
Excited state energies, ORCA output file and optimised ground state geometry of DONBEP. Full dataset available here: BenchmarkSet1500.csv.
Files
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(74.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4TC01454E (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.49 |
| E(S2) SA-CASSCF / eV | 4.872 |
| E(T1) SA-CASSCF / eV | 2.514 |
| E(T2) SA-CASSCF / eV | 3.514 |
| f(S1) SA-CASSCF | 2.138321934 |
| f(S2) SA-CASSCF | 0.10713747 |
| E(S1) SC-NEVPT2 / eV | 2.99 |
| E(S2) SC-NEVPT2 / eV | 4.464 |
| E(T1) SC-NEVPT2 / eV | 2.418 |
| E(T2) SC-NEVPT2 / eV | 3.477 |
| f(S1) SC-NEVPT2 | 1.423962313 |
| f(S2) SC-NEVPT2 | 0.098170544 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DONBEP |
| SMILES | S1C2=C(SC(=C2)C2=CC3=C(S2)C2=C(S3)C=C(S2)c2ccccc2)C2=C1C=C(S2)c1ccccc1 |
| InChI | InChI=1S/C28H14S6/c1-3-7-15(8-4-1)17-11-21-25(31-17)27-23(29-21)13-19(33-27)20-14-24-28(34-20)26-22(30-24)12-18(32-26)16-9-5-2-6-10-16/h1-14H |
| Molecular Formula | C28 H14 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DONBEP&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* |