Published April 29, 2026
| Version v1.0
Dataset
Open
KUSPIX
Description
Excited state energies, ORCA output file and optimised ground state geometry of KUSPIX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(25.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.65.2173 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.317 |
| E(S2) SA-CASSCF / eV | 3.831 |
| E(T1) SA-CASSCF / eV | 1.899 |
| E(T2) SA-CASSCF / eV | 2.752 |
| f(S1) SA-CASSCF | 0.076754518 |
| f(S2) SA-CASSCF | 0.06028058 |
| E(S1) SC-NEVPT2 / eV | 2.971 |
| E(S2) SC-NEVPT2 / eV | 3.407 |
| E(T1) SC-NEVPT2 / eV | 1.903 |
| E(T2) SC-NEVPT2 / eV | 2.654 |
| f(S1) SC-NEVPT2 | 0.068748803 |
| f(S2) SC-NEVPT2 | 0.053602995 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KUSPIX |
| SMILES | N#CC(C#N)=C1C2=C(C=CS2)C(=C(C#N)C#N)C2=C1SC=C2 |
| InChI | InChI=1S/C16H4N4S2/c17-5-9(6-18)13-11-1-3-21-15(11)14(10(7-19)8-20)16-12(13)2-4-22-16/h1-4H |
| Molecular Formula | C16 H4 N4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KUSPIX&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* |