Published April 29, 2026
| Version v1.0
Dataset
Open
YULLIC
Description
Excited state energies, ORCA output file and optimised ground state geometry of YULLIC. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2015.06.069 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.531 |
| E(S2) SA-CASSCF / eV | 5.288 |
| E(T1) SA-CASSCF / eV | 2.865 |
| E(T2) SA-CASSCF / eV | 3.26 |
| f(S1) SA-CASSCF | 1.18e-05 |
| f(S2) SA-CASSCF | 1.140528795 |
| E(S1) SC-NEVPT2 / eV | 3.435 |
| E(S2) SC-NEVPT2 / eV | 3.575 |
| E(T1) SC-NEVPT2 / eV | 2.496 |
| E(T2) SC-NEVPT2 / eV | 3.361 |
| f(S1) SC-NEVPT2 | 1.2e-05 |
| f(S2) SC-NEVPT2 | 0.740903269 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YULLIC |
| SMILES | CN(C)C=NC1=C2CCCC(=C2Oc2ccccc12)C=O |
| InChI | InChI=1S/C17H18N2O2/c1-19(2)11-18-16-13-7-3-4-9-15(13)21-17-12(10-20)6-5-8-14(16)17/h3-4,7,9-11H,5-6,8H2,1-2H3 |
| Molecular Formula | C17 H18 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YULLIC&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* |