Published April 29, 2026
| Version v1.0
Dataset
Open
EDOWAW
Description
Excited state energies, ORCA output file and optimised ground state geometry of EDOWAW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(61.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cm0701658 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.316 |
| E(S2) SA-CASSCF / eV | 4.38 |
| E(T1) SA-CASSCF / eV | 2.185 |
| E(T2) SA-CASSCF / eV | 3.067 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 2.245739201 |
| E(S1) SC-NEVPT2 / eV | 2.555 |
| E(S2) SC-NEVPT2 / eV | 3.945 |
| E(T1) SC-NEVPT2 / eV | 2.114 |
| E(T2) SC-NEVPT2 / eV | 2.918 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 1.309843896 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EDOWAW |
| SMILES | S1C=CC(=C1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=CSC=C1 |
| InChI | InChI=1S/C24H14S6/c1-3-19(27-17(1)15-9-11-25-13-15)21-5-7-23(29-21)24-8-6-22(30-24)20-4-2-18(28-20)16-10-12-26-14-16/h1-14H |
| Molecular Formula | C24 H14 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EDOWAW&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* |