Published April 29, 2026
| Version v1.0
Dataset
Open
JOHDUH
Description
Excited state energies, ORCA output file and optimised ground state geometry of JOHDUH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejic.201402022 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.025 |
| E(S2) SA-CASSCF / eV | 5.895 |
| E(T1) SA-CASSCF / eV | 3.33 |
| E(T2) SA-CASSCF / eV | 3.613 |
| f(S1) SA-CASSCF | 0.001691968 |
| f(S2) SA-CASSCF | 0.095769689 |
| E(S1) SC-NEVPT2 / eV | 2.569 |
| E(S2) SC-NEVPT2 / eV | 3.934 |
| E(T1) SC-NEVPT2 / eV | 3.222 |
| E(T2) SC-NEVPT2 / eV | 3.46 |
| f(S1) SC-NEVPT2 | 0.000864796 |
| f(S2) SC-NEVPT2 | 0.06392021 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JOHDUH |
| SMILES | CC1=C(SC(S1)=C1SC(=C(S1)C#CSi (C)(C)C)C)C#CSi (C)(C)C |
| InChI | InChI=1S/C18H24S4Si2/c1-13-15(9-11-23(3,4)5)21-17(19-13)18-20-14(2)16(22-18)10-12-24(6,7)8/h1-8H3 |
| Molecular Formula | C18 H24 S4 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JOHDUH&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* |