Published April 29, 2026
| Version v1.0
Dataset
Open
KUCKOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of KUCKOK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(49.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/zkri-2014-1766 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.857 |
| E(S2) SA-CASSCF / eV | 5.79 |
| E(T1) SA-CASSCF / eV | 3.155 |
| E(T2) SA-CASSCF / eV | 3.893 |
| f(S1) SA-CASSCF | 0.679192537 |
| f(S2) SA-CASSCF | 0.332606576 |
| E(S1) SC-NEVPT2 / eV | 3.745 |
| E(S2) SC-NEVPT2 / eV | 4.837 |
| E(T1) SC-NEVPT2 / eV | 3.54 |
| E(T2) SC-NEVPT2 / eV | 3.889 |
| f(S1) SC-NEVPT2 | 0.523634517 |
| f(S2) SC-NEVPT2 | 0.277835635 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KUCKOK |
| SMILES | CN1C(=NC=C1N(=O)=O)C1=C(N=C(N1O)c1ccc(F)cc1)c1ccccc1 |
| InChI | InChI=1S/C19H14FN5O3/c1-23-15(25(27)28)11-21-19(23)17-16(12-5-3-2-4-6-12)22-18(24(17)26)13-7-9-14(20)10-8-13/h2-11,26H,1H3 |
| Molecular Formula | C19 H14 F1 N5 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KUCKOK&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* |