Published April 29, 2026
| Version v1.0
Dataset
Open
PEMHIY
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEMHIY. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/cl.1993.533 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.529 |
| E(S2) SA-CASSCF / eV | 5.277 |
| E(T1) SA-CASSCF / eV | 2.742 |
| E(T2) SA-CASSCF / eV | 2.748 |
| f(S1) SA-CASSCF | 0.007327696 |
| f(S2) SA-CASSCF | 0.826873248 |
| E(S1) SC-NEVPT2 / eV | 3.064 |
| E(S2) SC-NEVPT2 / eV | 3.297 |
| E(T1) SC-NEVPT2 / eV | 2.561 |
| E(T2) SC-NEVPT2 / eV | 2.564 |
| f(S1) SC-NEVPT2 | 0.006361198 |
| f(S2) SC-NEVPT2 | 0.516575062 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEMHIY |
| SMILES | S1C=CSC1=C1C2=C(C=CS2)C2=C1SC=C2 |
| InChI | InChI=1S/C12H6S4/c1-3-13-10-7(1)8-2-4-14-11(8)9(10)12-15-5-6-16-12/h1-6H |
| Molecular Formula | C12 H6 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEMHIY&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* |