Published April 29, 2026
| Version v1.0
Dataset
Open
DUJJIC
Description
Excited state energies, ORCA output file and optimised ground state geometry of DUJJIC. Full dataset available here: BenchmarkSet1500.csv.
Files
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(46.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536809048739 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.795 |
| E(S2) SA-CASSCF / eV | 6.373 |
| E(T1) SA-CASSCF / eV | 3.672 |
| E(T2) SA-CASSCF / eV | 4.037 |
| f(S1) SA-CASSCF | 0.364944325 |
| f(S2) SA-CASSCF | 0.014797703 |
| E(S1) SC-NEVPT2 / eV | 4.253 |
| E(S2) SC-NEVPT2 / eV | 5.262 |
| E(T1) SC-NEVPT2 / eV | 3.535 |
| E(T2) SC-NEVPT2 / eV | 3.915 |
| f(S1) SC-NEVPT2 | 0.267863199 |
| f(S2) SC-NEVPT2 | 0.012217122 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DUJJIC |
| SMILES | CCN1C=C(C(=O)NN=Cc2ccccc2)C(=O)c2ccc(C)nc12 |
| InChI | InChI=1S/C19H18N4O2/c1-3-23-12-16(17(24)15-10-9-13(2)21-18(15)23)19(25)22-20-11-14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,22,25) |
| Molecular Formula | C19 H18 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DUJJIC&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* |