Published April 29, 2026
| Version v1.0
Dataset
Open
LOKNUU
Description
Excited state energies, ORCA output file and optimised ground state geometry of LOKNUU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(47.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1080/10587259808045532 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.633 |
| E(S2) SA-CASSCF / eV | 5.769 |
| E(T1) SA-CASSCF / eV | 4.384 |
| E(T2) SA-CASSCF / eV | 4.56 |
| f(S1) SA-CASSCF | 0.005510512 |
| f(S2) SA-CASSCF | 0.060133851 |
| E(S1) SC-NEVPT2 / eV | 2.732 |
| E(S2) SC-NEVPT2 / eV | 4.48 |
| E(T1) SC-NEVPT2 / eV | 2.578 |
| E(T2) SC-NEVPT2 / eV | 4.288 |
| f(S1) SC-NEVPT2 | 0.00324963 |
| f(S2) SC-NEVPT2 | 0.046696212 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LOKNUU |
| SMILES | COc1cc2SC(Sc2cc1OC)=C1Sc2cc3OCCOc3cc2S1 |
| InChI | InChI=1S/C18H14O4S4/c1-19-9-5-13-14(6-10(9)20-2)24-17(23-13)18-25-15-7-11-12(8-16(15)26-18)22-4-3-21-11/h5-8H,3-4H2,1-2H3 |
| Molecular Formula | C18 H14 O4 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LOKNUU&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* |