Published April 29, 2026
| Version v1.0
Dataset
Open
XEDWOS
Description
Excited state energies, ORCA output file and optimised ground state geometry of XEDWOS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo000518l (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.096 |
| E(S2) SA-CASSCF / eV | 5.63 |
| E(T1) SA-CASSCF / eV | 3.34 |
| E(T2) SA-CASSCF / eV | 3.612 |
| f(S1) SA-CASSCF | 0.002719429 |
| f(S2) SA-CASSCF | 0.068424527 |
| E(S1) SC-NEVPT2 / eV | 2.999 |
| E(S2) SC-NEVPT2 / eV | 3.82 |
| E(T1) SC-NEVPT2 / eV | 3.22 |
| E(T2) SC-NEVPT2 / eV | 3.384 |
| f(S1) SC-NEVPT2 | 0.001600325 |
| f(S2) SC-NEVPT2 | 0.046432123 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XEDWOS |
| SMILES | FC1(F)CSC2=C(SC1)SC(S2)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C11H8F2S8/c12-11(13)3-16-7-8(17-4-11)21-10(20-7)9-18-5-6(19-9)15-2-1-14-5/h1-4H2 |
| Molecular Formula | C11 H8 F2 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XEDWOS&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* |