Published April 29, 2026
| Version v1.0
Dataset
Open
CIMZON11
Description
Excited state energies, ORCA output file and optimised ground state geometry of CIMZON11. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270197003077 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.415 |
| E(S2) SA-CASSCF / eV | 6.722 |
| E(T1) SA-CASSCF / eV | 3.574 |
| E(T2) SA-CASSCF / eV | 3.699 |
| f(S1) SA-CASSCF | 5.07e-05 |
| f(S2) SA-CASSCF | 0.068210279 |
| E(S1) SC-NEVPT2 / eV | 2.7 |
| E(S2) SC-NEVPT2 / eV | 5.127 |
| E(T1) SC-NEVPT2 / eV | 3.38 |
| E(T2) SC-NEVPT2 / eV | 3.775 |
| f(S1) SC-NEVPT2 | 2.53e-05 |
| f(S2) SC-NEVPT2 | 0.052021348 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CIMZON11 |
| SMILES | C1CSC2=C(S1)SC(S2)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C10H8S8/c1-2-12-6-5(11-1)15-9(16-6)10-17-7-8(18-10)14-4-3-13-7/h1-4H2 |
| Molecular Formula | C10 H8 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CIMZON11&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* |