Published April 29, 2026
| Version v1.0
Dataset
Open
DIWSUZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of DIWSUZ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.201310290 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.128 |
| E(S2) SA-CASSCF / eV | 5.305 |
| E(T1) SA-CASSCF / eV | 4.32 |
| E(T2) SA-CASSCF / eV | 4.485 |
| f(S1) SA-CASSCF | 0.002967876 |
| f(S2) SA-CASSCF | 0.003138989 |
| E(S1) SC-NEVPT2 / eV | 4.456 |
| E(S2) SC-NEVPT2 / eV | 4.519 |
| E(T1) SC-NEVPT2 / eV | 3.82 |
| E(T2) SC-NEVPT2 / eV | 3.902 |
| f(S1) SC-NEVPT2 | 0.002579099 |
| f(S2) SC-NEVPT2 | 0.002673951 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DIWSUZ |
| SMILES | COc1ccc(cc1)C1=C2SSSSSC2=C(S1)c1ccc(OC)cc1 |
| InChI | InChI=1S/C18H14O2S6/c1-19-13-7-3-11(4-8-13)15-17-18(23-25-26-24-22-17)16(21-15)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3 |
| Molecular Formula | C18 H14 O2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DIWSUZ&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* |