Published April 29, 2026
| Version v1.0
Dataset
Open
YASQUF
Description
Excited state energies, ORCA output file and optimised ground state geometry of YASQUF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270105009844 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.417 |
| E(S2) SA-CASSCF / eV | 5.91 |
| E(T1) SA-CASSCF / eV | 3.228 |
| E(T2) SA-CASSCF / eV | 3.468 |
| f(S1) SA-CASSCF | 6.64e-05 |
| f(S2) SA-CASSCF | 0.295888043 |
| E(S1) SC-NEVPT2 / eV | 3.379 |
| E(S2) SC-NEVPT2 / eV | 4.74 |
| E(T1) SC-NEVPT2 / eV | 3.249 |
| E(T2) SC-NEVPT2 / eV | 3.554 |
| f(S1) SC-NEVPT2 | 6.56e-05 |
| f(S2) SC-NEVPT2 | 0.237317482 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YASQUF |
| SMILES | O=C(N1CCN(C(=O)c2ccccc2)C1=S)c1ccccc1 |
| InChI | InChI=1S/C17H14N2O2S/c20-15(13-7-3-1-4-8-13)18-11-12-19(17(18)22)16(21)14-9-5-2-6-10-14/h1-10H,11-12H2 |
| Molecular Formula | C17 H14 N2 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YASQUF&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* |