Published April 29, 2026
| Version v1.0
Dataset
Open
QIBKER
Description
Excited state energies, ORCA output file and optimised ground state geometry of QIBKER. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(30.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0040-4039(00)02269-3 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.388 |
| E(S2) SA-CASSCF / eV | 5.598 |
| E(T1) SA-CASSCF / eV | 3.356 |
| E(T2) SA-CASSCF / eV | 3.896 |
| f(S1) SA-CASSCF | 0.019769493 |
| f(S2) SA-CASSCF | 0.151273375 |
| E(S1) SC-NEVPT2 / eV | 2.716 |
| E(S2) SC-NEVPT2 / eV | 2.733 |
| E(T1) SC-NEVPT2 / eV | 2.644 |
| E(T2) SC-NEVPT2 / eV | 3.083 |
| f(S1) SC-NEVPT2 | 0.012313863 |
| f(S2) SC-NEVPT2 | 0.073378726 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QIBKER |
| SMILES | CSC1=C(SC)SC(S1)=C1SC=C(S1)c1ccncc1 |
| InChI | InChI=1S/C13H11NS6/c1-15-10-11(16-2)20-13(19-10)12-17-7-9(18-12)8-3-5-14-6-4-8/h3-7H,1-2H3 |
| Molecular Formula | C13 H11 N1 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QIBKER&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* |