Published April 29, 2026
| Version v1.0
Dataset
Open
CEYCAK
Description
Excited state energies, ORCA output file and optimised ground state geometry of CEYCAK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(130.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/a904313f (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.129 |
| E(S2) SA-CASSCF / eV | 4.35 |
| E(T1) SA-CASSCF / eV | 2.11 |
| E(T2) SA-CASSCF / eV | 2.916 |
| f(S1) SA-CASSCF | 1.24e-05 |
| f(S2) SA-CASSCF | 2.334412985 |
| E(S1) SC-NEVPT2 / eV | 2.375 |
| E(S2) SC-NEVPT2 / eV | 3.76 |
| E(T1) SC-NEVPT2 / eV | 2.014 |
| E(T2) SC-NEVPT2 / eV | 2.763 |
| f(S1) SC-NEVPT2 | 1.13e-05 |
| f(S2) SC-NEVPT2 | 1.274773499 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CEYCAK |
| SMILES | CCCCSC1=C(SC=C1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=C(SCCCC)C=CS1 |
| InChI | InChI=1S/C32H30S8/c1-3-5-17-33-27-15-19-35-31(27)29-13-11-25(39-29)23-9-7-21(37-23)22-8-10-24(38-22)26-12-14-30(40-26)32-28(16-20-36-32)34-18-6-4-2/h7-16,19-20H,3-6,17-18H2,1-2H3 |
| Molecular Formula | C32 H30 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEYCAK&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* |