Published April 29, 2026
| Version v1.0
Dataset
Open
QACYAW
Description
Excited state energies, ORCA output file and optimised ground state geometry of QACYAW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol100581m (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.937 |
| E(S2) SA-CASSCF / eV | 5.848 |
| E(T1) SA-CASSCF / eV | 3.374 |
| E(T2) SA-CASSCF / eV | 4.37 |
| f(S1) SA-CASSCF | 0.033273446 |
| f(S2) SA-CASSCF | 1.117575445 |
| E(S1) SC-NEVPT2 / eV | 3.897 |
| E(S2) SC-NEVPT2 / eV | 4.237 |
| E(T1) SC-NEVPT2 / eV | 3.177 |
| E(T2) SC-NEVPT2 / eV | 3.975 |
| f(S1) SC-NEVPT2 | 0.028556171 |
| f(S2) SC-NEVPT2 | 0.744670589 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QACYAW |
| SMILES | O=C1ON=C(c2ccccc2)C1=Cc1ccccc1 |
| InChI | InChI=1S/C16H11NO2/c18-16-14(11-12-7-3-1-4-8-12)15(17-19-16)13-9-5-2-6-10-13/h1-11H |
| Molecular Formula | C16 H11 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QACYAW&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* |