Published April 29, 2026
| Version v1.0
Dataset
Open
KAQLAR
Description
Excited state energies, ORCA output file and optimised ground state geometry of KAQLAR. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja202975w (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.17 |
| E(S2) SA-CASSCF / eV | 5.269 |
| E(T1) SA-CASSCF / eV | 3.637 |
| E(T2) SA-CASSCF / eV | 4.755 |
| f(S1) SA-CASSCF | 0.009757347 |
| f(S2) SA-CASSCF | 0.355863969 |
| E(S1) SC-NEVPT2 / eV | 3.268 |
| E(S2) SC-NEVPT2 / eV | 3.663 |
| E(T1) SC-NEVPT2 / eV | 2.325 |
| E(T2) SC-NEVPT2 / eV | 3.715 |
| f(S1) SC-NEVPT2 | 0.006168596 |
| f(S2) SC-NEVPT2 | 0.24741294 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KAQLAR |
| SMILES | Cc1cc(C)c(c(C)c1)c1cc2cccc3ccc4cccc1c4c23 |
| InChI | InChI=1S/C25H20/c1-15-12-16(2)23(17(3)13-15)22-14-20-8-4-6-18-10-11-19-7-5-9-21(22)25(19)24(18)20/h4-14H,1-3H3 |
| Molecular Formula | C25 H20 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KAQLAR&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* |