Published April 29, 2026
| Version v1.0
Dataset
Open
ITUYAX
Description
Excited state energies, ORCA output file and optimised ground state geometry of ITUYAX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(49.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1134/1.1595185 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.36 |
| E(S2) SA-CASSCF / eV | 6.164 |
| E(T1) SA-CASSCF / eV | 3.26 |
| E(T2) SA-CASSCF / eV | 3.728 |
| f(S1) SA-CASSCF | 2.244990204 |
| f(S2) SA-CASSCF | 0.016816604 |
| E(S1) SC-NEVPT2 / eV | 2.983 |
| E(S2) SC-NEVPT2 / eV | 4.296 |
| E(T1) SC-NEVPT2 / eV | 2.728 |
| E(T2) SC-NEVPT2 / eV | 3.356 |
| f(S1) SC-NEVPT2 | 1.249389119 |
| f(S2) SC-NEVPT2 | 0.011720009 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ITUYAX |
| SMILES | O=N(=O)c1ccc(NN=CC2=C(Nc3ccccc23)c2ccccc2)cc1 |
| InChI | InChI=1S/C21H16N4O2/c26-25(27)17-12-10-16(11-13-17)24-22-14-19-18-8-4-5-9-20(18)23-21(19)15-6-2-1-3-7-15/h1-14,23-24H |
| Molecular Formula | C21 H16 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ITUYAX&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* |