Published April 29, 2026
| Version v1.0
Dataset
Open
YANRUD
Description
Excited state energies, ORCA output file and optimised ground state geometry of YANRUD. Full dataset available here: BenchmarkSet1500.csv.
Files
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(46.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.orglett.7b00458 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.531 |
| E(S2) SA-CASSCF / eV | 5.963 |
| E(T1) SA-CASSCF / eV | 3.082 |
| E(T2) SA-CASSCF / eV | 4.416 |
| f(S1) SA-CASSCF | 1.346307896 |
| f(S2) SA-CASSCF | 0.649896619 |
| E(S1) SC-NEVPT2 / eV | 3.774 |
| E(S2) SC-NEVPT2 / eV | 4.725 |
| E(T1) SC-NEVPT2 / eV | 2.686 |
| E(T2) SC-NEVPT2 / eV | 4.185 |
| f(S1) SC-NEVPT2 | 0.918806201 |
| f(S2) SC-NEVPT2 | 0.514979287 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YANRUD |
| SMILES | COc1ccc(cc1)C=C1CC(=O)C(=C1C)c1ccc(OC)cc1 |
| InChI | InChI=1S/C21H20O3/c1-14-17(12-15-4-8-18(23-2)9-5-15)13-20(22)21(14)16-6-10-19(24-3)11-7-16/h4-12H,13H2,1-3H3 |
| Molecular Formula | C21 H20 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YANRUD&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* |