Published April 29, 2026
| Version v1.0
Dataset
Open
WERWOG
Description
Excited state energies, ORCA output file and optimised ground state geometry of WERWOG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b606715h (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.639 |
| E(S2) SA-CASSCF / eV | 5.855 |
| E(T1) SA-CASSCF / eV | 3.762 |
| E(T2) SA-CASSCF / eV | 3.937 |
| f(S1) SA-CASSCF | 0.013020446 |
| f(S2) SA-CASSCF | 0.168765232 |
| E(S1) SC-NEVPT2 / eV | 2.929 |
| E(S2) SC-NEVPT2 / eV | 3.529 |
| E(T1) SC-NEVPT2 / eV | 2.8 |
| E(T2) SC-NEVPT2 / eV | 3.511 |
| f(S1) SC-NEVPT2 | 0.008221585 |
| f(S2) SC-NEVPT2 | 0.101723441 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WERWOG |
| SMILES | Cc1ccc(cc1)S(=O)(=O)OCC1CSC2=C(S1)SC(S2)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C18H16O3S9/c1-10-2-4-12(5-3-10)30(19,20)21-8-11-9-24-15-16(25-11)29-18(28-15)17-26-13-14(27-17)23-7-6-22-13/h2-5,11H,6-9H2,1H3 |
| Molecular Formula | C18 H16 O3 S9 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WERWOG&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* |