Published April 29, 2026
| Version v1.0
Dataset
Open
LEKQOH01
Description
Excited state energies, ORCA output file and optimised ground state geometry of LEKQOH01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(31.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536808011318 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.364 |
| E(S2) SA-CASSCF / eV | 5.605 |
| E(T1) SA-CASSCF / eV | 3.952 |
| E(T2) SA-CASSCF / eV | 4.08 |
| f(S1) SA-CASSCF | 0.122619506 |
| f(S2) SA-CASSCF | 0.087416178 |
| E(S1) SC-NEVPT2 / eV | 4.741 |
| E(S2) SC-NEVPT2 / eV | 4.99 |
| E(T1) SC-NEVPT2 / eV | 3.778 |
| E(T2) SC-NEVPT2 / eV | 3.971 |
| f(S1) SC-NEVPT2 | 0.10839568 |
| f(S2) SC-NEVPT2 | 0.077816512 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LEKQOH01 |
| SMILES | CC(=NN=C(C)c1ccccc1O)c1ccccc1O |
| InChI | InChI=1S/C16H16N2O2/c1-11(13-7-3-5-9-15(13)19)17-18-12(2)14-8-4-6-10-16(14)20/h3-10,19-20H,1-2H3 |
| Molecular Formula | C16 H16 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LEKQOH01&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* |