Published April 29, 2026
| Version v1.0
Dataset
Open
ULEZER
Description
Excited state energies, ORCA output file and optimised ground state geometry of ULEZER. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(35.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536811005587 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.79 |
| E(S2) SA-CASSCF / eV | 4.963 |
| E(T1) SA-CASSCF / eV | 2.971 |
| E(T2) SA-CASSCF / eV | 4.033 |
| f(S1) SA-CASSCF | 0.813147548 |
| f(S2) SA-CASSCF | 0.068178483 |
| E(S1) SC-NEVPT2 / eV | 3.517 |
| E(S2) SC-NEVPT2 / eV | 3.811 |
| E(T1) SC-NEVPT2 / eV | 2.821 |
| E(T2) SC-NEVPT2 / eV | 3.617 |
| f(S1) SC-NEVPT2 | 0.597002894 |
| f(S2) SC-NEVPT2 | 0.052347593 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ULEZER |
| SMILES | CCCN1C(=CC(C=C1c1ccccc1)=C(C#N)C#N)C |
| InChI | InChI=1S/C18H17N3/c1-3-9-21-14(2)10-16(17(12-19)13-20)11-18(21)15-7-5-4-6-8-15/h4-8,10-11H,3,9H2,1-2H3 |
| Molecular Formula | C18 H17 N3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ULEZER&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* |