Published April 29, 2026
| Version v1.0
Dataset
Open
QIXTAT
Description
Excited state energies, ORCA output file and optimised ground state geometry of QIXTAT. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b704806h (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.99 |
| E(S2) SA-CASSCF / eV | 5.83 |
| E(T1) SA-CASSCF / eV | 3.256 |
| E(T2) SA-CASSCF / eV | 3.729 |
| f(S1) SA-CASSCF | 0.781987428 |
| f(S2) SA-CASSCF | 0.263213415 |
| E(S1) SC-NEVPT2 / eV | 3.763 |
| E(S2) SC-NEVPT2 / eV | 4.016 |
| E(T1) SC-NEVPT2 / eV | 3.148 |
| E(T2) SC-NEVPT2 / eV | 3.323 |
| f(S1) SC-NEVPT2 | 0.589628125 |
| f(S2) SC-NEVPT2 | 0.181307152 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QIXTAT |
| SMILES | CCOC1=C(N=C(S1)c1ccc(cc1)N(=O)=O)C1=C(C2=C(C)N=C(S2)c2ccccn2)C(F)(F)C(F)(F)C1(F)F |
| InChI | InChI=1S/C25H16F6N4O3S2/c1-3-38-22-18(34-20(40-22)13-7-9-14(10-8-13)35(36)37)16-17(24(28,29)25(30,31)23(16,26)27)19-12(2)33-21(39-19)15-6-4-5-11-32-15/h4-11H,3H2,1-2H3 |
| Molecular Formula | C25 H16 F6 N4 O3 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QIXTAT&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* |