Published April 29, 2026
| Version v1.0
Dataset
Open
KOZMUJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of KOZMUJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4CE01928H (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.573 |
| E(S2) SA-CASSCF / eV | 4.59 |
| E(T1) SA-CASSCF / eV | 3.999 |
| E(T2) SA-CASSCF / eV | 3.999 |
| f(S1) SA-CASSCF | 6.16e-07 |
| f(S2) SA-CASSCF | 0.005178793 |
| E(S1) SC-NEVPT2 / eV | 2.623 |
| E(S2) SC-NEVPT2 / eV | 2.669 |
| E(T1) SC-NEVPT2 / eV | 2.453 |
| E(T2) SC-NEVPT2 / eV | 4.076 |
| f(S1) SC-NEVPT2 | 3.53e-07 |
| f(S2) SC-NEVPT2 | 0.003011384 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KOZMUJ |
| SMILES | C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SC(S2)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C14H8S12/c1-2-16-6-5(15-1)19-9(20-6)11-23-13-14(24-11)26-12(25-13)10-21-7-8(22-10)18-4-3-17-7/h1-4H2 |
| Molecular Formula | C14 H8 S12 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KOZMUJ&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* |