Published April 29, 2026
| Version v1.0
Dataset
Open
QAGYIJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of QAGYIJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(73.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo402440m (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.003 |
| E(S2) SA-CASSCF / eV | 4.093 |
| E(T1) SA-CASSCF / eV | 2.527 |
| E(T2) SA-CASSCF / eV | 2.986 |
| f(S1) SA-CASSCF | 2.12e-07 |
| f(S2) SA-CASSCF | 0.70294726 |
| E(S1) SC-NEVPT2 / eV | 2.542 |
| E(S2) SC-NEVPT2 / eV | 2.612 |
| E(T1) SC-NEVPT2 / eV | 2.193 |
| E(T2) SC-NEVPT2 / eV | 2.377 |
| f(S1) SC-NEVPT2 | 1.39e-07 |
| f(S2) SC-NEVPT2 | 0.436619682 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QAGYIJ |
| SMILES | CN(C)c1ccc(cc1)C(C=CC(c1ccc(cc1)N(C)C)=C(C#N)C#N)=C(C#N)C#N |
| InChI | InChI=1S/C26H22N6/c1-31(2)23-9-5-19(6-10-23)25(21(15-27)16-28)13-14-26(22(17-29)18-30)20-7-11-24(12-8-20)32(3)4/h5-14H,1-4H3 |
| Molecular Formula | C26 H22 N6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QAGYIJ&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* |