Published April 29, 2026
| Version v1.0
Dataset
Open
LATNOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of LATNOK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(43.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo050302p (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.641 |
| E(S2) SA-CASSCF / eV | 4.9 |
| E(T1) SA-CASSCF / eV | 2.881 |
| E(T2) SA-CASSCF / eV | 4.205 |
| f(S1) SA-CASSCF | 0.088284003 |
| f(S2) SA-CASSCF | 0.701093152 |
| E(S1) SC-NEVPT2 / eV | 3.293 |
| E(S2) SC-NEVPT2 / eV | 3.412 |
| E(T1) SC-NEVPT2 / eV | 2.348 |
| E(T2) SC-NEVPT2 / eV | 3.697 |
| f(S1) SC-NEVPT2 | 0.064902098 |
| f(S2) SC-NEVPT2 | 0.471141233 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LATNOK |
| SMILES | O=Cc1ccc2ccc3ccc(c4ccc(cc4)C#N)c4ccc1c2c34 |
| InChI | InChI=1S/C24H13NO/c25-13-15-1-3-16(4-2-15)20-10-9-18-6-5-17-7-8-19(14-26)21-11-12-22(20)24(18)23(17)21/h1-12,14H |
| Molecular Formula | C24 H13 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LATNOK&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* |