Published April 29, 2026
| Version v1.0
Dataset
Open
POKNUY
Description
Excited state energies, ORCA output file and optimised ground state geometry of POKNUY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(19.9 MB)
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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 | 4.114 |
| E(S2) SA-CASSCF / eV | 5.062 |
| E(T1) SA-CASSCF / eV | 3.788 |
| E(T2) SA-CASSCF / eV | 3.994 |
| f(S1) SA-CASSCF | 0.003846815 |
| f(S2) SA-CASSCF | 1.43e-07 |
| E(S1) SC-NEVPT2 / eV | 2.661 |
| E(S2) SC-NEVPT2 / eV | 3.787 |
| E(T1) SC-NEVPT2 / eV | 2.532 |
| E(T2) SC-NEVPT2 / eV | 3.859 |
| f(S1) SC-NEVPT2 | 0.002488205 |
| f(S2) SC-NEVPT2 | 1.07e-07 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | POKNUY |
| SMILES | C1CC2=C(S1)SC(S2)=C1SC2=C(SCC2)S1 |
| InChI | InChI=1S/C10H8S6/c1-3-11-7-5(1)13-9(15-7)10-14-6-2-4-12-8(6)16-10/h1-4H2 |
| Molecular Formula | C10 H8 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=POKNUY&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* |