Published April 29, 2026
| Version v1.0
Dataset
Open
LEMYIL
Description
Excited state energies, ORCA output file and optimised ground state geometry of LEMYIL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/adma.19940060408 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.425 |
| E(S2) SA-CASSCF / eV | 4.723 |
| E(T1) SA-CASSCF / eV | 3.0 |
| E(T2) SA-CASSCF / eV | 3.035 |
| f(S1) SA-CASSCF | 0.160686793 |
| f(S2) SA-CASSCF | 0.639640745 |
| E(S1) SC-NEVPT2 / eV | 3.244 |
| E(S2) SC-NEVPT2 / eV | 3.671 |
| E(T1) SC-NEVPT2 / eV | 2.675 |
| E(T2) SC-NEVPT2 / eV | 2.7 |
| f(S1) SC-NEVPT2 | 0.117806919 |
| f(S2) SC-NEVPT2 | 0.497226118 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LEMYIL |
| SMILES | S1N=C2C(=N1)C(=C1Sc3ccccc3S1)c1ccccc1C2=C1Sc2ccccc2S1 |
| InChI | InChI=1S/C24H12N2S5/c1-2-8-14-13(7-1)19(23-27-15-9-3-4-10-16(15)28-23)21-22(26-31-25-21)20(14)24-29-17-11-5-6-12-18(17)30-24/h1-12H |
| Molecular Formula | C24 H12 N2 S5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LEMYIL&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* |