Published April 29, 2026
| Version v1.0
Dataset
Open
ZIFZAR
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZIFZAR. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.inoche.2013.04.041 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.763 |
| E(S2) SA-CASSCF / eV | 5.428 |
| E(T1) SA-CASSCF / eV | 2.781 |
| E(T2) SA-CASSCF / eV | 3.394 |
| f(S1) SA-CASSCF | 1.408997939 |
| f(S2) SA-CASSCF | 0.164794145 |
| E(S1) SC-NEVPT2 / eV | 2.912 |
| E(S2) SC-NEVPT2 / eV | 4.356 |
| E(T1) SC-NEVPT2 / eV | 2.392 |
| E(T2) SC-NEVPT2 / eV | 3.133 |
| f(S1) SC-NEVPT2 | 0.861555001 |
| f(S2) SC-NEVPT2 | 0.132263779 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZIFZAR |
| SMILES | CCN(CC)c1ccc2C=C(C=NN=Cc3c(O)ccc4ccccc34)C(=O)Oc2c1 |
| InChI | InChI=1S/C25H23N3O3/c1-3-28(4-2)20-11-9-18-13-19(25(30)31-24(18)14-20)15-26-27-16-22-21-8-6-5-7-17(21)10-12-23(22)29/h5-16,29H,3-4H2,1-2H3 |
| Molecular Formula | C25 H23 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZIFZAR&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* |