Published April 29, 2026
| Version v1.0
Dataset
Open
UWOCOA
Description
Excited state energies, ORCA output file and optimised ground state geometry of UWOCOA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.inorgchem.6b01101 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.772 |
| E(S2) SA-CASSCF / eV | 6.415 |
| E(T1) SA-CASSCF / eV | 3.58 |
| E(T2) SA-CASSCF / eV | 3.74 |
| f(S1) SA-CASSCF | 0.010695677 |
| f(S2) SA-CASSCF | 0.114144856 |
| E(S1) SC-NEVPT2 / eV | 3.485 |
| E(S2) SC-NEVPT2 / eV | 4.264 |
| E(T1) SC-NEVPT2 / eV | 3.465 |
| E(T2) SC-NEVPT2 / eV | 3.502 |
| f(S1) SC-NEVPT2 | 0.007812681 |
| f(S2) SC-NEVPT2 | 0.075864548 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UWOCOA |
| SMILES | C1CSC2=C(S1)SC(S2)=C1SC2=C(SC(CSc3cccc(n3)c3ccccn3)CS2)S1 |
| InChI | InChI=1S/C21H16N2S9/c1-2-7-22-13(4-1)14-5-3-6-15(23-14)26-10-12-11-27-18-19(28-12)32-21(31-18)20-29-16-17(30-20)25-9-8-24-16/h1-7,12H,8-11H2 |
| Molecular Formula | C21 H16 N2 S9 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UWOCOA&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* |