Published April 29, 2026
| Version v1.0
Dataset
Open
LEKNEX
Description
Excited state energies, ORCA output file and optimised ground state geometry of LEKNEX. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acsami.7b05615 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.289 |
| E(S2) SA-CASSCF / eV | 5.265 |
| E(T1) SA-CASSCF / eV | 4.172 |
| E(T2) SA-CASSCF / eV | 4.197 |
| f(S1) SA-CASSCF | 0.012674746 |
| f(S2) SA-CASSCF | 0.005834426 |
| E(S1) SC-NEVPT2 / eV | 2.544 |
| E(S2) SC-NEVPT2 / eV | 4.185 |
| E(T1) SC-NEVPT2 / eV | 3.121 |
| E(T2) SC-NEVPT2 / eV | 3.652 |
| f(S1) SC-NEVPT2 | 0.007516947 |
| f(S2) SC-NEVPT2 | 0.004638141 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LEKNEX |
| SMILES | Cc1cc(C)c(B(c2ccccc2N2c3ccccc3Oc3ccccc23)c2c(C)cc(C)cc2C)c(C)c1 |
| InChI | InChI=1S/C36H34BNO/c1-23-19-25(3)35(26(4)20-23)37(36-27(5)21-24(2)22-28(36)6)29-13-7-8-14-30(29)38-31-15-9-11-17-33(31)39-34-18-12-10-16-32(34)38/h7-22H,1-6H3 |
| Molecular Formula | C36 H34 B1 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LEKNEX&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* |