Published April 29, 2026
| Version v1.0
Dataset
Open
SODWOX10
Description
Excited state energies, ORCA output file and optimised ground state geometry of SODWOX10. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270191009046 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.383 |
| E(S2) SA-CASSCF / eV | 5.992 |
| E(T1) SA-CASSCF / eV | 3.368 |
| E(T2) SA-CASSCF / eV | 3.449 |
| f(S1) SA-CASSCF | 0.107288637 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 3.13 |
| E(S2) SC-NEVPT2 / eV | 3.978 |
| E(T1) SC-NEVPT2 / eV | 3.033 |
| E(T2) SC-NEVPT2 / eV | 3.281 |
| f(S1) SC-NEVPT2 | 0.062380733 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SODWOX10 |
| SMILES | C1CCSC2=C(SC1)SC(S2)=C1SC2=C(SCCCCS2)S1 |
| InChI | InChI=1S/C14H16S8/c1-2-6-16-10-9(15-5-1)19-13(20-10)14-21-11-12(22-14)18-8-4-3-7-17-11/h1-8H2 |
| Molecular Formula | C14 H16 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SODWOX10&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* |