Published April 29, 2026
| Version v1.0
Dataset
Open
LOKNOO
Description
Excited state energies, ORCA output file and optimised ground state geometry of LOKNOO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(42.3 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 | 4.625 |
| E(S2) SA-CASSCF / eV | 5.391 |
| E(T1) SA-CASSCF / eV | 4.35 |
| E(T2) SA-CASSCF / eV | 4.44 |
| f(S1) SA-CASSCF | 0.015066974 |
| f(S2) SA-CASSCF | 0.083939876 |
| E(S1) SC-NEVPT2 / eV | 2.737 |
| E(S2) SC-NEVPT2 / eV | 4.163 |
| E(T1) SC-NEVPT2 / eV | 2.573 |
| E(T2) SC-NEVPT2 / eV | 3.883 |
| f(S1) SC-NEVPT2 | 0.008917775 |
| f(S2) SC-NEVPT2 | 0.064816052 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LOKNOO |
| SMILES | COc1cc2SC(Sc2cc1OC)=C1Sc2cc3OCOc3cc2S1 |
| InChI | InChI=1S/C17H12O4S4/c1-18-8-3-12-13(4-9(8)19-2)23-16(22-12)17-24-14-5-10-11(21-7-20-10)6-15(14)25-17/h3-6H,7H2,1-2H3 |
| Molecular Formula | C17 H12 O4 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LOKNOO&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* |