Published April 29, 2026
| Version v1.0
Dataset
Open
FIYTOX
Description
Excited state energies, ORCA output file and optimised ground state geometry of FIYTOX. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2005.01.107 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.061 |
| E(S2) SA-CASSCF / eV | 4.088 |
| E(T1) SA-CASSCF / eV | 2.075 |
| E(T2) SA-CASSCF / eV | 2.921 |
| f(S1) SA-CASSCF | 2.533254847 |
| f(S2) SA-CASSCF | 1e-09 |
| E(S1) SC-NEVPT2 / eV | 2.545 |
| E(S2) SC-NEVPT2 / eV | 3.491 |
| E(T1) SC-NEVPT2 / eV | 1.883 |
| E(T2) SC-NEVPT2 / eV | 2.6 |
| f(S1) SC-NEVPT2 | 1.587753116 |
| f(S2) SC-NEVPT2 | 1e-09 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FIYTOX |
| SMILES | C1COC2=C(SC=C2O1)C=CC1=CC=C(S1)C1=CC=C(S1)C=CC1=C2OCCOC2=CS1 |
| InChI | InChI=1S/C24H18O4S4/c1-5-19(31-15(1)3-7-21-23-17(13-29-21)25-9-11-27-23)20-6-2-16(32-20)4-8-22-24-18(14-30-22)26-10-12-28-24/h1-8,13-14H,9-12H2 |
| Molecular Formula | C24 H18 O4 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FIYTOX&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* |