Published April 29, 2026
| Version v1.0
Dataset
Open
YASYOJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of YASYOJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(31.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.orglett.7b00125 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.865 |
| E(S2) SA-CASSCF / eV | 5.769 |
| E(T1) SA-CASSCF / eV | 4.362 |
| E(T2) SA-CASSCF / eV | 4.434 |
| f(S1) SA-CASSCF | 0.000280376 |
| f(S2) SA-CASSCF | 0.105425487 |
| E(S1) SC-NEVPT2 / eV | 3.558 |
| E(S2) SC-NEVPT2 / eV | 4.99 |
| E(T1) SC-NEVPT2 / eV | 3.571 |
| E(T2) SC-NEVPT2 / eV | 3.945 |
| f(S1) SC-NEVPT2 | 0.000205029 |
| f(S2) SC-NEVPT2 | 0.091190048 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YASYOJ |
| SMILES | CN(CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 |
| InChI | InChI=1S/C16H13ClN2O2/c1-18(12-8-6-11(17)7-9-12)10-19-15(20)13-4-2-3-5-14(13)16(19)21/h2-9H,10H2,1H3 |
| Molecular Formula | C16 H13 Cl1 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YASYOJ&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* |