Published April 29, 2026
| Version v1.0
Dataset
Open
MUHZUK
Description
Excited state energies, ORCA output file and optimised ground state geometry of MUHZUK. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/znb-2002-0816 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.061 |
| E(S2) SA-CASSCF / eV | 5.348 |
| E(T1) SA-CASSCF / eV | 3.268 |
| E(T2) SA-CASSCF / eV | 4.042 |
| f(S1) SA-CASSCF | 0.045174486 |
| f(S2) SA-CASSCF | 1.823336765 |
| E(S1) SC-NEVPT2 / eV | 3.391 |
| E(S2) SC-NEVPT2 / eV | 4.592 |
| E(T1) SC-NEVPT2 / eV | 3.219 |
| E(T2) SC-NEVPT2 / eV | 3.81 |
| f(S1) SC-NEVPT2 | 0.040989642 |
| f(S2) SC-NEVPT2 | 1.156038459 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MUHZUK |
| SMILES | Cc1ccc(NC2=NC3=Nc4ccccc4N=C3N(c3ccc(C)cc3)C2=N)cc1 |
| InChI | InChI=1S/C24H20N6/c1-15-7-11-17(12-8-15)26-22-21(25)30(18-13-9-16(2)10-14-18)24-23(29-22)27-19-5-3-4-6-20(19)28-24/h3-14,25H,1-2H3,(H,26,27,29) |
| Molecular Formula | C24 H20 N6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MUHZUK&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* |