Published April 29, 2026
| Version v1.0
Dataset
Open
WIYQUR
Description
Excited state energies, ORCA output file and optimised ground state geometry of WIYQUR. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.dyepig.2007.10.014 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.866 |
| E(S2) SA-CASSCF / eV | 5.033 |
| E(T1) SA-CASSCF / eV | 3.107 |
| E(T2) SA-CASSCF / eV | 3.552 |
| f(S1) SA-CASSCF | 3.95e-07 |
| f(S2) SA-CASSCF | 0.745028024 |
| E(S1) SC-NEVPT2 / eV | 3.396 |
| E(S2) SC-NEVPT2 / eV | 3.637 |
| E(T1) SC-NEVPT2 / eV | 2.706 |
| E(T2) SC-NEVPT2 / eV | 3.423 |
| f(S1) SC-NEVPT2 | 3.72e-07 |
| f(S2) SC-NEVPT2 | 0.502741496 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WIYQUR |
| SMILES | CC(=O)C1=Cc2c(OC1=O)ccc1ccccc21 |
| InChI | InChI=1S/C15H10O3/c1-9(16)12-8-13-11-5-3-2-4-10(11)6-7-14(13)18-15(12)17/h2-8H,1H3 |
| Molecular Formula | C15 H10 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WIYQUR&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* |