Published April 29, 2026
| Version v1.0
Dataset
Open
QEYYOJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of QEYYOJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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(59.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/jhet.5570440307 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.39 |
| E(S2) SA-CASSCF / eV | 5.607 |
| E(T1) SA-CASSCF / eV | 3.923 |
| E(T2) SA-CASSCF / eV | 3.978 |
| f(S1) SA-CASSCF | 0.350337772 |
| f(S2) SA-CASSCF | 0.136991571 |
| E(S1) SC-NEVPT2 / eV | 4.069 |
| E(S2) SC-NEVPT2 / eV | 4.408 |
| E(T1) SC-NEVPT2 / eV | 3.498 |
| E(T2) SC-NEVPT2 / eV | 3.612 |
| f(S1) SC-NEVPT2 | 0.264507545 |
| f(S2) SC-NEVPT2 | 0.107712749 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QEYYOJ |
| SMILES | O=N(=O)c1ccc(cc1)N1c2nc3ccccc3cc2Sc2cc3ccccc3nc12 |
| InChI | InChI=1S/C24H14N4O2S/c29-28(30)18-11-9-17(10-12-18)27-23-21(13-15-5-1-3-7-19(15)25-23)31-22-14-16-6-2-4-8-20(16)26-24(22)27/h1-14H |
| Molecular Formula | C24 H14 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QEYYOJ&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* |