Published April 29, 2026
| Version v1.0
Dataset
Open
QUZLII
Description
Excited state energies, ORCA output file and optimised ground state geometry of QUZLII. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(21.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.inorgchem.5b01691 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.006 |
| E(S2) SA-CASSCF / eV | 5.633 |
| E(T1) SA-CASSCF / eV | 2.957 |
| E(T2) SA-CASSCF / eV | 4.528 |
| f(S1) SA-CASSCF | 0.020357389 |
| f(S2) SA-CASSCF | 0.960443084 |
| E(S1) SC-NEVPT2 / eV | 3.633 |
| E(S2) SC-NEVPT2 / eV | 4.704 |
| E(T1) SC-NEVPT2 / eV | 2.918 |
| E(T2) SC-NEVPT2 / eV | 4.323 |
| f(S1) SC-NEVPT2 | 0.019128772 |
| f(S2) SC-NEVPT2 | 0.619439499 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QUZLII |
| SMILES | O=N(=O)c1ccc(cc1)C=NNc1ccccn1 |
| InChI | InChI=1S/C12H10N4O2/c17-16(18)11-6-4-10(5-7-11)9-14-15-12-3-1-2-8-13-12/h1-9H,(H,13,15) |
| Molecular Formula | C12 H10 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QUZLII&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* |