Published April 29, 2026
| Version v1.0
Dataset
Open
GAFYES
Description
Excited state energies, ORCA output file and optimised ground state geometry of GAFYES. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b404545a (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.629 |
| E(S2) SA-CASSCF / eV | 5.505 |
| E(T1) SA-CASSCF / eV | 4.103 |
| E(T2) SA-CASSCF / eV | 4.384 |
| f(S1) SA-CASSCF | 6.42e-05 |
| f(S2) SA-CASSCF | 0.208211331 |
| E(S1) SC-NEVPT2 / eV | 2.588 |
| E(S2) SC-NEVPT2 / eV | 3.126 |
| E(T1) SC-NEVPT2 / eV | 2.479 |
| E(T2) SC-NEVPT2 / eV | 2.687 |
| f(S1) SC-NEVPT2 | 3.59e-05 |
| f(S2) SC-NEVPT2 | 0.118232626 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GAFYES |
| SMILES | O1C=C2SC3=C(SC(S3)=C3SC4=C(S3)SC3=COC=C3S4)SC2=C1 |
| InChI | InChI=1S/C14H4O2S8/c1-5-6(2-15-1)18-10-9(17-5)21-13(22-10)14-23-11-12(24-14)20-8-4-16-3-7(8)19-11/h1-4H |
| Molecular Formula | C14 H4 O2 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GAFYES&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* |