Published April 29, 2026
| Version v1.0
Dataset
Open
LEWKAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of LEWKAC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C8QO00328A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.349 |
| E(S2) SA-CASSCF / eV | 5.255 |
| E(T1) SA-CASSCF / eV | 3.107 |
| E(T2) SA-CASSCF / eV | 3.839 |
| f(S1) SA-CASSCF | 0.004228376 |
| f(S2) SA-CASSCF | 0.043367362 |
| E(S1) SC-NEVPT2 / eV | 4.532 |
| E(S2) SC-NEVPT2 / eV | 4.536 |
| E(T1) SC-NEVPT2 / eV | 3.061 |
| E(T2) SC-NEVPT2 / eV | 4.108 |
| f(S1) SC-NEVPT2 | 0.004410165 |
| f(S2) SC-NEVPT2 | 0.037404155 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LEWKAC |
| SMILES | CCN1C(=O)C(=Nc2ccccc12)C1=C(O)N(C)N=C1C |
| InChI | InChI=1S/C15H16N4O2/c1-4-19-11-8-6-5-7-10(11)16-13(15(19)21)12-9(2)17-18(3)14(12)20/h5-8,20H,4H2,1-3H3 |
| Molecular Formula | C15 H16 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LEWKAC&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* |