Published April 29, 2026
| Version v1.0
Dataset
Open
LABKEE
Description
Excited state energies, ORCA output file and optimised ground state geometry of LABKEE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(73.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270192005651 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.503 |
| E(S2) SA-CASSCF / eV | 5.954 |
| E(T1) SA-CASSCF / eV | 3.558 |
| E(T2) SA-CASSCF / eV | 4.038 |
| f(S1) SA-CASSCF | 1.616399538 |
| f(S2) SA-CASSCF | 0.038872339 |
| E(S1) SC-NEVPT2 / eV | 3.581 |
| E(S2) SC-NEVPT2 / eV | 4.77 |
| E(T1) SC-NEVPT2 / eV | 2.993 |
| E(T2) SC-NEVPT2 / eV | 3.583 |
| f(S1) SC-NEVPT2 | 1.285173513 |
| f(S2) SC-NEVPT2 | 0.031145028 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LABKEE |
| SMILES | CN(C)c1ccc(cc1)C=NN1C=C(C(=O)c2ccccc2)C(=NC1=O)c1ccccc1 |
| InChI | InChI=1S/C26H22N4O2/c1-29(2)22-15-13-19(14-16-22)17-27-30-18-23(25(31)21-11-7-4-8-12-21)24(28-26(30)32)20-9-5-3-6-10-20/h3-18H,1-2H3 |
| Molecular Formula | C26 H22 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LABKEE&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* |