Published April 29, 2026
| Version v1.0
Dataset
Open
OKAGOY
Description
Excited state energies, ORCA output file and optimised ground state geometry of OKAGOY. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6SC01254J (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.78 |
| E(S2) SA-CASSCF / eV | 5.805 |
| E(T1) SA-CASSCF / eV | 3.448 |
| E(T2) SA-CASSCF / eV | 4.164 |
| f(S1) SA-CASSCF | 1.789752399 |
| f(S2) SA-CASSCF | 0.179888462 |
| E(S1) SC-NEVPT2 / eV | 3.59 |
| E(S2) SC-NEVPT2 / eV | 4.091 |
| E(T1) SC-NEVPT2 / eV | 2.928 |
| E(T2) SC-NEVPT2 / eV | 3.487 |
| f(S1) SC-NEVPT2 | 1.344235103 |
| f(S2) SC-NEVPT2 | 0.126769656 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OKAGOY |
| SMILES | CC(C)C1=Cc2c(S1)nc1SC(=Nc1c2c1ccccc1Cl)c1ccc(cc1O)C#N |
| InChI | InChI=1S/C24H16ClN3OS2/c1-12(2)19-10-16-20(14-5-3-4-6-17(14)25)21-24(28-23(16)30-19)31-22(27-21)15-8-7-13(11-26)9-18(15)29/h3-10,12,29H,1-2H3 |
| Molecular Formula | C24 H16 Cl1 N3 O1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OKAGOY&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* |