Published April 29, 2026
| Version v1.0
Dataset
Open
LIWDAY
Description
Excited state energies, ORCA output file and optimised ground state geometry of LIWDAY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(21.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja408350r (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.087 |
| E(S2) SA-CASSCF / eV | 6.234 |
| E(T1) SA-CASSCF / eV | 3.528 |
| E(T2) SA-CASSCF / eV | 3.559 |
| f(S1) SA-CASSCF | 0.016165729 |
| f(S2) SA-CASSCF | 0.079166717 |
| E(S1) SC-NEVPT2 / eV | 2.854 |
| E(S2) SC-NEVPT2 / eV | 4.54 |
| E(T1) SC-NEVPT2 / eV | 3.305 |
| E(T2) SC-NEVPT2 / eV | 3.476 |
| f(S1) SC-NEVPT2 | 0.009071274 |
| f(S2) SC-NEVPT2 | 0.057649754 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LIWDAY |
| SMILES | CC1SC2=C(SC1C)SC(S2)=C1SC=CS1 |
| InChI | InChI=1S/C10H10S6/c1-5-6(2)14-10-9(13-5)15-8(16-10)7-11-3-4-12-7/h3-6H,1-2H3 |
| Molecular Formula | C10 H10 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LIWDAY&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* |