Published April 29, 2026
| Version v1.0
Dataset
Open
KOWNER
Description
Excited state energies, ORCA output file and optimised ground state geometry of KOWNER. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/jhet.1935 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.078 |
| E(S2) SA-CASSCF / eV | 5.004 |
| E(T1) SA-CASSCF / eV | 2.943 |
| E(T2) SA-CASSCF / eV | 2.978 |
| f(S1) SA-CASSCF | 4.95e-06 |
| f(S2) SA-CASSCF | 0.550044769 |
| E(S1) SC-NEVPT2 / eV | 3.391 |
| E(S2) SC-NEVPT2 / eV | 3.781 |
| E(T1) SC-NEVPT2 / eV | 3.304 |
| E(T2) SC-NEVPT2 / eV | 3.318 |
| f(S1) SC-NEVPT2 | 5.46e-06 |
| f(S2) SC-NEVPT2 | 0.415576758 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KOWNER |
| SMILES | COc1ccc(NC(=Se )NC(=O)c2ccc(F)cc2)cc1 |
| InChI | InChI=1S/C15H13FN2O2Se/c1-20-13-8-6-12(7-9-13)17-15(21)18-14(19)10-2-4-11(16)5-3-10/h2-9H,1H3,(H2,17,18,19,21) |
| Molecular Formula | C15 H13 F1 N2 O2 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KOWNER&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* |