Published April 29, 2026
| Version v1.0
Dataset
Open
SUQWUW
Description
Excited state energies, ORCA output file and optimised ground state geometry of SUQWUW. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc3l594 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.441 |
| E(S2) SA-CASSCF / eV | 2.471 |
| E(T1) SA-CASSCF / eV | 2.209 |
| E(T2) SA-CASSCF / eV | 2.228 |
| f(S1) SA-CASSCF | 4.23e-07 |
| f(S2) SA-CASSCF | 0.000255755 |
| E(S1) SC-NEVPT2 / eV | 2.46 |
| E(S2) SC-NEVPT2 / eV | 2.506 |
| E(T1) SC-NEVPT2 / eV | 2.322 |
| E(T2) SC-NEVPT2 / eV | 2.361 |
| f(S1) SC-NEVPT2 | 4.26e-07 |
| f(S2) SC-NEVPT2 | 0.000259302 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SUQWUW |
| SMILES | CSC(=S)C(SC)=C1SC(S1)=C(SC)C(=S)SC |
| InChI | InChI=1S/C10H12S8/c1-13-5(7(11)15-3)9-17-10(18-9)6(14-2)8(12)16-4/h1-4H3 |
| Molecular Formula | C10 H12 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SUQWUW&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* |