Published April 29, 2026
| Version v1.0
Dataset
Open
QURPEY
Description
Excited state energies, ORCA output file and optimised ground state geometry of QURPEY. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536801016956 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.752 |
| E(S2) SA-CASSCF / eV | 4.852 |
| E(T1) SA-CASSCF / eV | 2.711 |
| E(T2) SA-CASSCF / eV | 3.579 |
| f(S1) SA-CASSCF | 0.00027346 |
| f(S2) SA-CASSCF | 1.446592119 |
| E(S1) SC-NEVPT2 / eV | 3.653 |
| E(S2) SC-NEVPT2 / eV | 4.36 |
| E(T1) SC-NEVPT2 / eV | 2.755 |
| E(T2) SC-NEVPT2 / eV | 4.153 |
| f(S1) SC-NEVPT2 | 0.000317733 |
| f(S2) SC-NEVPT2 | 1.088902679 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QURPEY |
| SMILES | O=C1NC(=O)C(c2ccccc12)=C(C#Cc1ccccc1)C(=O)c1ccccc1 |
| InChI | InChI=1S/C25H15NO3/c27-23(18-11-5-2-6-12-18)21(16-15-17-9-3-1-4-10-17)22-19-13-7-8-14-20(19)24(28)26-25(22)29/h1-14H,(H,26,28,29) |
| Molecular Formula | C25 H15 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QURPEY&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* |