Published April 29, 2026
| Version v1.0
Dataset
Open
OHODUK
Description
Excited state energies, ORCA output file and optimised ground state geometry of OHODUK. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0020-1693(03)00047-1 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.424 |
| E(S2) SA-CASSCF / eV | 6.1 |
| E(T1) SA-CASSCF / eV | 3.118 |
| E(T2) SA-CASSCF / eV | 4.4 |
| f(S1) SA-CASSCF | 0.007181899 |
| f(S2) SA-CASSCF | 0.513464099 |
| E(S1) SC-NEVPT2 / eV | 4.374 |
| E(S2) SC-NEVPT2 / eV | 4.889 |
| E(T1) SC-NEVPT2 / eV | 2.949 |
| E(T2) SC-NEVPT2 / eV | 4.447 |
| f(S1) SC-NEVPT2 | 0.006473854 |
| f(S2) SC-NEVPT2 | 0.368212776 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OHODUK |
| SMILES | NC(=NN=Cc1ccccc1Sc1ccc(Cl)cc1)c1ccccn1 |
| InChI | InChI=1S/C19H15ClN4S/c20-15-8-10-16(11-9-15)25-18-7-2-1-5-14(18)13-23-24-19(21)17-6-3-4-12-22-17/h1-13H,(H2,21,24) |
| Molecular Formula | C19 H15 Cl1 N4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OHODUK&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* |