Published April 29, 2026
| Version v1.0
Dataset
Open
WUSCET
Description
Excited state energies, ORCA output file and optimised ground state geometry of WUSCET. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(73.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/cl.2010.538 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.291 |
| E(S2) SA-CASSCF / eV | 5.823 |
| E(T1) SA-CASSCF / eV | 3.95 |
| E(T2) SA-CASSCF / eV | 4.053 |
| f(S1) SA-CASSCF | 0.003060806 |
| f(S2) SA-CASSCF | 0.742486973 |
| E(S1) SC-NEVPT2 / eV | 2.218 |
| E(S2) SC-NEVPT2 / eV | 4.08 |
| E(T1) SC-NEVPT2 / eV | 2.136 |
| E(T2) SC-NEVPT2 / eV | 2.832 |
| f(S1) SC-NEVPT2 | 0.001582007 |
| f(S2) SC-NEVPT2 | 0.52028792 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WUSCET |
| SMILES | CC(C)(C)C1CCC2=C(C1)SC(S2)=C1SC2=C(CC(CC2)C(C)(C)C)S1 |
| InChI | InChI=1S/C22H32S4/c1-21(2,3)13-7-9-15-17(11-13)25-19(23-15)20-24-16-10-8-14(22(4,5)6)12-18(16)26-20/h13-14H,7-12H2,1-6H3 |
| Molecular Formula | C22 H32 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WUSCET&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* |