Published April 29, 2026
| Version v1.0
Dataset
Open
COJYAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of COJYAD. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(20.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.2174/15701786113106660090 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.431 |
| E(S2) SA-CASSCF / eV | 4.929 |
| E(T1) SA-CASSCF / eV | 3.206 |
| E(T2) SA-CASSCF / eV | 4.059 |
| f(S1) SA-CASSCF | 4.36e-07 |
| f(S2) SA-CASSCF | 0.866339601 |
| E(S1) SC-NEVPT2 / eV | 3.727 |
| E(S2) SC-NEVPT2 / eV | 3.991 |
| E(T1) SC-NEVPT2 / eV | 3.183 |
| E(T2) SC-NEVPT2 / eV | 3.436 |
| f(S1) SC-NEVPT2 | 3.67e-07 |
| f(S2) SC-NEVPT2 | 0.701487874 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | COJYAD |
| SMILES | CN1C(=NC=C1N(=O)=O)C=Cc1ccccc1 |
| InChI | InChI=1S/C12H11N3O2/c1-14-11(13-9-12(14)15(16)17)8-7-10-5-3-2-4-6-10/h2-9H,1H3 |
| Molecular Formula | C12 H11 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=COJYAD&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* |