Published April 29, 2026
| Version v1.0
Dataset
Open
TENQEK
Description
Excited state energies, ORCA output file and optimised ground state geometry of TENQEK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(48.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2012.09.012 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.661 |
| E(S2) SA-CASSCF / eV | 5.669 |
| E(T1) SA-CASSCF / eV | 3.688 |
| E(T2) SA-CASSCF / eV | 3.841 |
| f(S1) SA-CASSCF | 0.027794238 |
| f(S2) SA-CASSCF | 0.000128071 |
| E(S1) SC-NEVPT2 / eV | 5.413 |
| E(S2) SC-NEVPT2 / eV | 5.435 |
| E(T1) SC-NEVPT2 / eV | 3.618 |
| E(T2) SC-NEVPT2 / eV | 3.849 |
| f(S1) SC-NEVPT2 | 0.02657605 |
| f(S2) SC-NEVPT2 | 0.000122782 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TENQEK |
| SMILES | CN(C)c1ccc(C=NN=Cc2ccc(N(C)C)c(Br)c2)cc1Br |
| InChI | InChI=1S/C18H20Br2N4/c1-23(2)17-7-5-13(9-15(17)19)11-21-22-12-14-6-8-18(24(3)4)16(20)10-14/h5-12H,1-4H3 |
| Molecular Formula | C18 H20 Br2 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TENQEK&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* |