Published April 29, 2026
| Version v1.0
Dataset
Open
PAWYET
Description
Excited state energies, ORCA output file and optimised ground state geometry of PAWYET. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536812022507 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.486 |
| E(S2) SA-CASSCF / eV | 5.62 |
| E(T1) SA-CASSCF / eV | 3.104 |
| E(T2) SA-CASSCF / eV | 4.599 |
| f(S1) SA-CASSCF | 0.155982168 |
| f(S2) SA-CASSCF | 0.224210608 |
| E(S1) SC-NEVPT2 / eV | 3.913 |
| E(S2) SC-NEVPT2 / eV | 4.011 |
| E(T1) SC-NEVPT2 / eV | 2.821 |
| E(T2) SC-NEVPT2 / eV | 3.975 |
| f(S1) SC-NEVPT2 | 0.11403841 |
| f(S2) SC-NEVPT2 | 0.156084117 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PAWYET |
| SMILES | Brc1ccc2C(=O)N(N(CC#C)CC#C)C(=O)c3cccc1c23 |
| InChI | InChI=1S/C18H11BrN2O2/c1-3-10-20(11-4-2)21-17(22)13-7-5-6-12-15(19)9-8-14(16(12)13)18(21)23/h1-2,5-9H,10-11H2 |
| Molecular Formula | C18 H11 Br1 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PAWYET&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* |