Published April 29, 2026
| Version v1.0
Dataset
Open
DUWXOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of DUWXOK. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5TC02623G (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.827 |
| E(S2) SA-CASSCF / eV | 5.689 |
| E(T1) SA-CASSCF / eV | 2.931 |
| E(T2) SA-CASSCF / eV | 3.598 |
| f(S1) SA-CASSCF | 1.978164486 |
| f(S2) SA-CASSCF | 0.210325701 |
| E(S1) SC-NEVPT2 / eV | 3.152 |
| E(S2) SC-NEVPT2 / eV | 4.621 |
| E(T1) SC-NEVPT2 / eV | 2.538 |
| E(T2) SC-NEVPT2 / eV | 3.486 |
| f(S1) SC-NEVPT2 | 1.29200657 |
| f(S2) SC-NEVPT2 | 0.170831038 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DUWXOK |
| SMILES | O=N(=O)c1ccc(C=Cc2ccc(cc2)C(c2ccccc2)=C(c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C34H25NO2/c36-35(37)32-24-20-27(21-25-32)17-16-26-18-22-31(23-19-26)34(30-14-8-3-9-15-30)33(28-10-4-1-5-11-28)29-12-6-2-7-13-29/h1-25H |
| Molecular Formula | C34 H25 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DUWXOK&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* |