Published April 29, 2026
| Version v1.0
Dataset
Open
YILTEU
Description
Excited state energies, ORCA output file and optimised ground state geometry of YILTEU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cczrp8n (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.307 |
| E(S2) SA-CASSCF / eV | 4.549 |
| E(T1) SA-CASSCF / eV | 3.125 |
| E(T2) SA-CASSCF / eV | 3.136 |
| f(S1) SA-CASSCF | 0.05887606 |
| f(S2) SA-CASSCF | 0.001364596 |
| E(S1) SC-NEVPT2 / eV | 2.378 |
| E(S2) SC-NEVPT2 / eV | 2.564 |
| E(T1) SC-NEVPT2 / eV | 2.666 |
| E(T2) SC-NEVPT2 / eV | 2.825 |
| f(S1) SC-NEVPT2 | 0.032506282 |
| f(S2) SC-NEVPT2 | 0.000768914 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YILTEU |
| SMILES | O=N(=O)C1=C2N- ON=C2C2(OC3=CC=CC=CC3=N+ 2Cc2ccccc2)C(=C1)N(=O)=O |
| InChI | InChI=1S/C20H13N5O6/c26-24(27)15-11-17(25(28)29)20(19-18(15)21-31-22-19)23(12-13-7-3-1-4-8-13)14-9-5-2-6-10-16(14)30-20/h1-11H,12H2 |
| Molecular Formula | C20 H13 N5 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YILTEU&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* |