Published April 29, 2026
| Version v1.0
Dataset
Open
AREGOV
Description
Excited state energies, ORCA output file and optimised ground state geometry of AREGOV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6CE01200K (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.647 |
| E(S2) SA-CASSCF / eV | 5.845 |
| E(T1) SA-CASSCF / eV | 3.366 |
| E(T2) SA-CASSCF / eV | 3.439 |
| f(S1) SA-CASSCF | 0.009162583 |
| f(S2) SA-CASSCF | 0.009551236 |
| E(S1) SC-NEVPT2 / eV | 5.442 |
| E(S2) SC-NEVPT2 / eV | 5.648 |
| E(T1) SC-NEVPT2 / eV | 3.426 |
| E(T2) SC-NEVPT2 / eV | 3.507 |
| f(S1) SC-NEVPT2 | 0.00882966 |
| f(S2) SC-NEVPT2 | 0.009229983 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AREGOV |
| SMILES | S1C(Sc2c1ccc1ccccc21)=C1Sc2ccc3ccccc3c2S1 |
| InChI | InChI=1S/C22H12S4/c1-3-7-15-13(5-1)9-11-17-19(15)25-21(23-17)22-24-18-12-10-14-6-2-4-8-16(14)20(18)26-22/h1-12H |
| Molecular Formula | C22 H12 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AREGOV&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* |