Published April 29, 2026
| Version v1.0
Dataset
Open
OROGAE
Description
Excited state energies, ORCA output file and optimised ground state geometry of OROGAE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1080/10426501003773381 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.618 |
| E(S2) SA-CASSCF / eV | 5.017 |
| E(T1) SA-CASSCF / eV | 2.644 |
| E(T2) SA-CASSCF / eV | 3.94 |
| f(S1) SA-CASSCF | 0.023138565 |
| f(S2) SA-CASSCF | 0.221278395 |
| E(S1) SC-NEVPT2 / eV | 2.237 |
| E(S2) SC-NEVPT2 / eV | 2.764 |
| E(T1) SC-NEVPT2 / eV | 2.382 |
| E(T2) SC-NEVPT2 / eV | 2.587 |
| f(S1) SC-NEVPT2 | 0.013849282 |
| f(S2) SC-NEVPT2 | 0.098641731 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OROGAE |
| SMILES | CSC1=C(SC)SC(S1)=C1SC(=C(S1)C#CC1=CC=CS1)C#CC1=CC=CS1 |
| InChI | InChI=1S/C20H12S8/c1-21-17-18(22-2)28-20(27-17)19-25-15(9-7-13-5-3-11-23-13)16(26-19)10-8-14-6-4-12-24-14/h3-6,11-12H,1-2H3 |
| Molecular Formula | C20 H12 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OROGAE&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* |