Published April 29, 2026
| Version v1.0
Dataset
Open
PEYWOG
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEYWOG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(60.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1038/nature05681 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.207 |
| E(S2) SA-CASSCF / eV | 5.345 |
| E(T1) SA-CASSCF / eV | 3.602 |
| E(T2) SA-CASSCF / eV | 3.932 |
| f(S1) SA-CASSCF | 0.029322494 |
| f(S2) SA-CASSCF | 0.345549229 |
| E(S1) SC-NEVPT2 / eV | 3.286 |
| E(S2) SC-NEVPT2 / eV | 3.886 |
| E(T1) SC-NEVPT2 / eV | 2.316 |
| E(T2) SC-NEVPT2 / eV | 3.175 |
| f(S1) SC-NEVPT2 | 0.018505805 |
| f(S2) SC-NEVPT2 | 0.251198844 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEYWOG |
| SMILES | O=C1N(C(=O)c2cc3ccccc3cc12)c1ccc2ccc3cccc4ccc1c2c34 |
| InChI | InChI=1S/C28H15NO2/c30-27-22-14-19-4-1-2-5-20(19)15-23(22)28(31)29(27)24-13-11-18-9-8-16-6-3-7-17-10-12-21(24)26(18)25(16)17/h1-15H |
| Molecular Formula | C28 H15 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEYWOG&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* |