Published April 29, 2026
| Version v1.0
Dataset
Open
ZICGAT
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZICGAT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(31.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/0040-4039(95)01469-X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.935 |
| E(S2) SA-CASSCF / eV | 6.79 |
| E(T1) SA-CASSCF / eV | 3.485 |
| E(T2) SA-CASSCF / eV | 3.901 |
| f(S1) SA-CASSCF | 0.011743535 |
| f(S2) SA-CASSCF | 0.094116126 |
| E(S1) SC-NEVPT2 / eV | 2.305 |
| E(S2) SC-NEVPT2 / eV | 5.028 |
| E(T1) SC-NEVPT2 / eV | 3.23 |
| E(T2) SC-NEVPT2 / eV | 3.846 |
| f(S1) SC-NEVPT2 | 0.005484778 |
| f(S2) SC-NEVPT2 | 0.069699006 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZICGAT |
| SMILES | C=C1CSC2=C(C1)SC(S2)=C1SC2=C(SCC(=C)C2)S1 |
| InChI | InChI=1S/C14H12S6/c1-7-3-9-11(15-5-7)19-13(17-9)14-18-10-4-8(2)6-16-12(10)20-14/h1-6H2 |
| Molecular Formula | C14 H12 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZICGAT&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* |