Published April 29, 2026
| Version v1.0
Dataset
Open
AWIVUX
Description
Excited state energies, ORCA output file and optimised ground state geometry of AWIVUX. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.76.2091 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.221 |
| E(S2) SA-CASSCF / eV | 5.185 |
| E(T1) SA-CASSCF / eV | 3.974 |
| E(T2) SA-CASSCF / eV | 4.008 |
| f(S1) SA-CASSCF | 0.00603015 |
| f(S2) SA-CASSCF | 0.109694724 |
| E(S1) SC-NEVPT2 / eV | 2.36 |
| E(S2) SC-NEVPT2 / eV | 3.277 |
| E(T1) SC-NEVPT2 / eV | 2.265 |
| E(T2) SC-NEVPT2 / eV | 3.855 |
| f(S1) SC-NEVPT2 | 0.003371044 |
| f(S2) SC-NEVPT2 | 0.069328989 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AWIVUX |
| SMILES | CSC1=C(SC)SC(S1)=C1SC2=C(S1)SC(S2)=C1Se C2=C(Se CCSe 2)Se 1 |
| InChI | InChI=1S/C14H10S8Se4/c1-15-5-6(16-2)18-7(17-5)8-19-9-10(20-8)22-11(21-9)12-25-13-14(26-12)24-4-3-23-13/h3-4H2,1-2H3 |
| Molecular Formula | C14 H10 S8 Se4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AWIVUX&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* |