Published April 29, 2026
| Version v1.0
Dataset
Open
YEQTOG
Description
Excited state energies, ORCA output file and optimised ground state geometry of YEQTOG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(46.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.orglett.8b01915 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.153 |
| E(S2) SA-CASSCF / eV | 6.181 |
| E(T1) SA-CASSCF / eV | 2.876 |
| E(T2) SA-CASSCF / eV | 4.394 |
| f(S1) SA-CASSCF | 0.247503872 |
| f(S2) SA-CASSCF | 0.319976497 |
| E(S1) SC-NEVPT2 / eV | 4.371 |
| E(S2) SC-NEVPT2 / eV | 4.485 |
| E(T1) SC-NEVPT2 / eV | 2.985 |
| E(T2) SC-NEVPT2 / eV | 4.459 |
| f(S1) SC-NEVPT2 | 0.21541727 |
| f(S2) SC-NEVPT2 | 0.226300986 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YEQTOG |
| SMILES | CC(=O)Oc1ccc(cc1)C1=C2C(=O)COCC2=C(O1)c1ccccc1 |
| InChI | InChI=1S/C21H16O5/c1-13(22)25-16-9-7-15(8-10-16)21-19-17(11-24-12-18(19)23)20(26-21)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3 |
| Molecular Formula | C21 H16 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YEQTOG&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* |