Published April 29, 2026
| Version v1.0
Dataset
Open
POKPAG
Description
Excited state energies, ORCA output file and optimised ground state geometry of POKPAG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo00091a017 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.926 |
| E(S2) SA-CASSCF / eV | 5.653 |
| E(T1) SA-CASSCF / eV | 3.833 |
| E(T2) SA-CASSCF / eV | 4.1 |
| f(S1) SA-CASSCF | 0.023185347 |
| f(S2) SA-CASSCF | 0.353983072 |
| E(S1) SC-NEVPT2 / eV | 2.861 |
| E(S2) SC-NEVPT2 / eV | 3.946 |
| E(T1) SC-NEVPT2 / eV | 2.687 |
| E(T2) SC-NEVPT2 / eV | 3.794 |
| f(S1) SC-NEVPT2 | 0.013465322 |
| f(S2) SC-NEVPT2 | 0.247074223 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | POKPAG |
| SMILES | S1C=C2SC(SC2=C1)=C1SC2=CSC=C2S1 |
| InChI | InChI=1S/C10H4S6/c1-5-6(2-11-1)14-9(13-5)10-15-7-3-12-4-8(7)16-10/h1-4H |
| Molecular Formula | C10 H4 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=POKPAG&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* |