Published April 29, 2026
| Version v1.0
Dataset
Open
KOYMES
Description
Excited state energies, ORCA output file and optimised ground state geometry of KOYMES. Full dataset available here: BenchmarkSet1500.csv.
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 | 4.468 |
| E(S2) SA-CASSCF / eV | 4.645 |
| E(T1) SA-CASSCF / eV | 4.184 |
| E(T2) SA-CASSCF / eV | 4.274 |
| f(S1) SA-CASSCF | 0.015210396 |
| f(S2) SA-CASSCF | 0.043088933 |
| E(S1) SC-NEVPT2 / eV | 2.557 |
| E(S2) SC-NEVPT2 / eV | 2.639 |
| E(T1) SC-NEVPT2 / eV | 2.361 |
| E(T2) SC-NEVPT2 / eV | 2.442 |
| f(S1) SC-NEVPT2 | 0.008705759 |
| f(S2) SC-NEVPT2 | 0.0244826 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KOYMES |
| SMILES | S1C=CSC2=C1SC(S2)=C1SC2=C(S1)SC(S2)=C1SC2=C(SC=CS2)S1 |
| InChI | InChI=1S/C14H4S12/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/h1-4H |
| Molecular Formula | C14 H4 S12 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KOYMES&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* |