Published April 29, 2026
| Version v1.0
Dataset
Open
QASDAS
Description
Excited state energies, ORCA output file and optimised ground state geometry of QASDAS. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetasy.2016.11.001 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.477 |
| E(S2) SA-CASSCF / eV | 6.752 |
| E(T1) SA-CASSCF / eV | 3.326 |
| E(T2) SA-CASSCF / eV | 3.462 |
| f(S1) SA-CASSCF | 3.42e-05 |
| f(S2) SA-CASSCF | 0.493971635 |
| E(S1) SC-NEVPT2 / eV | 3.74 |
| E(S2) SC-NEVPT2 / eV | 4.968 |
| E(T1) SC-NEVPT2 / eV | 3.623 |
| E(T2) SC-NEVPT2 / eV | 3.83 |
| f(S1) SC-NEVPT2 | 3.68e-05 |
| f(S2) SC-NEVPT2 | 0.36344383 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QASDAS |
| SMILES | COc1ccc(OCC(=O)N2C(COC2=S)Cc2ccccc2)cc1 |
| InChI | InChI=1S/C19H19NO4S/c1-22-16-7-9-17(10-8-16)23-13-18(21)20-15(12-24-19(20)25)11-14-5-3-2-4-6-14/h2-10,15H,11-13H2,1H3 |
| Molecular Formula | C19 H19 N1 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QASDAS&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* |