Published April 29, 2026
| Version v1.0
Dataset
Open
ACUZON
Description
Excited state energies, ORCA output file and optimised ground state geometry of ACUZON. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/znb-2001-1203 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.313 |
| E(S2) SA-CASSCF / eV | 4.528 |
| E(T1) SA-CASSCF / eV | 1.932 |
| E(T2) SA-CASSCF / eV | 3.238 |
| f(S1) SA-CASSCF | 3.4e-05 |
| f(S2) SA-CASSCF | 0.00175325 |
| E(S1) SC-NEVPT2 / eV | 4.107 |
| E(S2) SC-NEVPT2 / eV | 4.25 |
| E(T1) SC-NEVPT2 / eV | 2.466 |
| E(T2) SC-NEVPT2 / eV | 3.286 |
| f(S1) SC-NEVPT2 | 4.21e-05 |
| f(S2) SC-NEVPT2 | 0.001645736 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ACUZON |
| SMILES | CN+ (O- )=Cc1ccc2cccc(O)c2n1 |
| InChI | InChI=1S/C11H10N2O2/c1-13(15)7-9-6-5-8-3-2-4-10(14)11(8)12-9/h2-7,14H,1H3 |
| Molecular Formula | C11 H10 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ACUZON&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* |