Published April 29, 2026
| Version v1.0
Dataset
Open
HONPIL
Description
Excited state energies, ORCA output file and optimised ground state geometry of HONPIL. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/cl.140288 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.314 |
| E(S2) SA-CASSCF / eV | 4.521 |
| E(T1) SA-CASSCF / eV | 2.135 |
| E(T2) SA-CASSCF / eV | 2.207 |
| f(S1) SA-CASSCF | 4.28e-05 |
| f(S2) SA-CASSCF | 0.131235362 |
| E(S1) SC-NEVPT2 / eV | 2.358 |
| E(S2) SC-NEVPT2 / eV | 3.911 |
| E(T1) SC-NEVPT2 / eV | 2.205 |
| E(T2) SC-NEVPT2 / eV | 2.304 |
| f(S1) SC-NEVPT2 | 4.36e-05 |
| f(S2) SC-NEVPT2 | 0.113520906 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HONPIL |
| SMILES | CCSC1=C(SCC)SC(S1)=C1SC(=S)C(S1)=C1SC(=C(S1)C(=O)OC)C(=O)OC |
| InChI | InChI=1S/C17H16O4S9/c1-5-23-14-15(24-6-2)30-17(29-14)16-27-9(12(22)28-16)13-25-7(10(18)20-3)8(26-13)11(19)21-4/h5-6H2,1-4H3 |
| Molecular Formula | C17 H16 O4 S9 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HONPIL&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* |