Published April 29, 2026
| Version v1.0
Dataset
Open
OKAXUU
Description
Excited state energies, ORCA output file and optimised ground state geometry of OKAXUU. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2010.11.129 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.554 |
| E(S2) SA-CASSCF / eV | 7.151 |
| E(T1) SA-CASSCF / eV | 3.461 |
| E(T2) SA-CASSCF / eV | 3.995 |
| f(S1) SA-CASSCF | 0.002400553 |
| f(S2) SA-CASSCF | 0.120539604 |
| E(S1) SC-NEVPT2 / eV | 4.838 |
| E(S2) SC-NEVPT2 / eV | 5.953 |
| E(T1) SC-NEVPT2 / eV | 3.948 |
| E(T2) SC-NEVPT2 / eV | 4.163 |
| f(S1) SC-NEVPT2 | 0.002550525 |
| f(S2) SC-NEVPT2 | 0.100341279 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OKAXUU |
| SMILES | CSC1=C(SC)SC(S1)=C1Sc2ccc(cc2S1)c1ccncc1 |
| InChI | InChI=1S/C17H13NS6/c1-19-14-15(20-2)24-17(23-14)16-21-12-4-3-11(9-13(12)22-16)10-5-7-18-8-6-10/h3-9H,1-2H3 |
| Molecular Formula | C17 H13 N1 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OKAXUU&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* |