Published April 29, 2026
| Version v1.0
Dataset
Open
KANZUX
Description
Excited state energies, ORCA output file and optimised ground state geometry of KANZUX. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201601648 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.503 |
| E(S2) SA-CASSCF / eV | 6.428 |
| E(T1) SA-CASSCF / eV | 3.27 |
| E(T2) SA-CASSCF / eV | 4.583 |
| f(S1) SA-CASSCF | 0.071096569 |
| f(S2) SA-CASSCF | 0.055017543 |
| E(S1) SC-NEVPT2 / eV | 2.646 |
| E(S2) SC-NEVPT2 / eV | 4.126 |
| E(T1) SC-NEVPT2 / eV | 2.516 |
| E(T2) SC-NEVPT2 / eV | 4.046 |
| f(S1) SC-NEVPT2 | 0.053704889 |
| f(S2) SC-NEVPT2 | 0.035313767 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KANZUX |
| SMILES | CC(C)c1cccc(C(C)C)c1N1C=CN+ (=C1C(C#N)(C#N)C- (C#N)C#N)c1c(cccc1C(C)C)C(C)C |
| InChI | InChI=1S/C33H36N6/c1-21(2)26-11-9-12-27(22(3)4)30(26)38-15-16-39(32(38)33(19-36,20-37)25(17-34)18-35)31-28(23(5)6)13-10-14-29(31)24(7)8/h9-16,21-24H,1-8H3 |
| Molecular Formula | C33 H36 N6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KANZUX&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* |