Published April 29, 2026
| Version v1.0
Dataset
Open
NIKWAG
Description
Excited state energies, ORCA output file and optimised ground state geometry of NIKWAG. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807042870 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.913 |
| E(S2) SA-CASSCF / eV | 5.526 |
| E(T1) SA-CASSCF / eV | 3.776 |
| E(T2) SA-CASSCF / eV | 4.22 |
| f(S1) SA-CASSCF | 1.301733692 |
| f(S2) SA-CASSCF | 0.021706688 |
| E(S1) SC-NEVPT2 / eV | 3.332 |
| E(S2) SC-NEVPT2 / eV | 3.782 |
| E(T1) SC-NEVPT2 / eV | 2.825 |
| E(T2) SC-NEVPT2 / eV | 3.388 |
| f(S1) SC-NEVPT2 | 0.882850516 |
| f(S2) SC-NEVPT2 | 0.014854758 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NIKWAG |
| SMILES | CC(=NN=C(C)c1cc(Cl)ccc1O)c1cc(Cl)ccc1O |
| InChI | InChI=1S/C16H14Cl2N2O2/c1-9(13-7-11(17)3-5-15(13)21)19-20-10(2)14-8-12(18)4-6-16(14)22/h3-8,21-22H,1-2H3 |
| Molecular Formula | C16 H14 Cl2 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NIKWAG&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* |