Published April 29, 2026
| Version v1.0
Dataset
Open
AVIMEZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of AVIMEZ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6RA19535K (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.834 |
| E(S2) SA-CASSCF / eV | 4.361 |
| E(T1) SA-CASSCF / eV | 2.056 |
| E(T2) SA-CASSCF / eV | 3.505 |
| f(S1) SA-CASSCF | 1.257322223 |
| f(S2) SA-CASSCF | 0.298370635 |
| E(S1) SC-NEVPT2 / eV | 2.841 |
| E(S2) SC-NEVPT2 / eV | 3.757 |
| E(T1) SC-NEVPT2 / eV | 1.947 |
| E(T2) SC-NEVPT2 / eV | 3.406 |
| f(S1) SC-NEVPT2 | 0.931617453 |
| f(S2) SC-NEVPT2 | 0.257036305 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AVIMEZ |
| SMILES | CC1=C(C#N)C(NC(=O)C1=NNc1ccccc1)=C(C#N)C#N |
| InChI | InChI=1S/C16H10N6O/c1-10-13(9-19)15(11(7-17)8-18)20-16(23)14(10)22-21-12-5-3-2-4-6-12/h2-6,21H,1H3,(H,20,23) |
| Molecular Formula | C16 H10 N6 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AVIMEZ&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* |