Published April 29, 2026
| Version v1.0
Dataset
Open
WICDES
Description
Excited state energies, ORCA output file and optimised ground state geometry of WICDES. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol0530225 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.073 |
| E(S2) SA-CASSCF / eV | 6.545 |
| E(T1) SA-CASSCF / eV | 3.219 |
| E(T2) SA-CASSCF / eV | 4.465 |
| f(S1) SA-CASSCF | 0.000451569 |
| f(S2) SA-CASSCF | 0.025324076 |
| E(S1) SC-NEVPT2 / eV | 5.796 |
| E(S2) SC-NEVPT2 / eV | 6.355 |
| E(T1) SC-NEVPT2 / eV | 3.304 |
| E(T2) SC-NEVPT2 / eV | 4.515 |
| f(S1) SC-NEVPT2 | 0.000430981 |
| f(S2) SC-NEVPT2 | 0.024590484 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WICDES |
| SMILES | Cc1cc(C)c(C2OC(CO)CC(C)(O2)C=C2OC(=O)C(=C2)C)c(C)c1 |
| InChI | InChI=1S/C21H26O5/c1-12-6-13(2)18(14(3)7-12)20-25-17(11-22)10-21(5,26-20)9-16-8-15(4)19(23)24-16/h6-9,17,20,22H,10-11H2,1-5H3 |
| Molecular Formula | C21 H26 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WICDES&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* |