Published April 29, 2026
| Version v1.0
Dataset
Open
FIQYUZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of FIQYUZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/(SICI)1099-0690(199806)1998:6<1201::AID-EJOC1201>3.0.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.786 |
| E(S2) SA-CASSCF / eV | 5.848 |
| E(T1) SA-CASSCF / eV | 3.371 |
| E(T2) SA-CASSCF / eV | 3.945 |
| f(S1) SA-CASSCF | 0.71214751 |
| f(S2) SA-CASSCF | 0.032360503 |
| E(S1) SC-NEVPT2 / eV | 3.337 |
| E(S2) SC-NEVPT2 / eV | 5.667 |
| E(T1) SC-NEVPT2 / eV | 3.102 |
| E(T2) SC-NEVPT2 / eV | 3.993 |
| f(S1) SC-NEVPT2 | 0.410690937 |
| f(S2) SC-NEVPT2 | 0.031360256 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FIQYUZ |
| SMILES | CCSC1=NN2CC(CC(=C2S1)C(=O)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1 |
| InChI | InChI=1S/C24H24N2O4S2/c1-4-31-24-25-26-14-17(21(27)15-5-9-18(29-2)10-6-15)13-20(23(26)32-24)22(28)16-7-11-19(30-3)12-8-16/h5-12,17H,4,13-14H2,1-3H3 |
| Molecular Formula | C24 H24 N2 O4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FIQYUZ&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* |