Published April 29, 2026
| Version v1.0
Dataset
Open
PORDEG
Description
Excited state energies, ORCA output file and optimised ground state geometry of PORDEG. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.synthmet.2007.05.017 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.022 |
| E(S2) SA-CASSCF / eV | 5.964 |
| E(T1) SA-CASSCF / eV | 3.444 |
| E(T2) SA-CASSCF / eV | 3.482 |
| f(S1) SA-CASSCF | 0.038574667 |
| f(S2) SA-CASSCF | 0.074426644 |
| E(S1) SC-NEVPT2 / eV | 2.688 |
| E(S2) SC-NEVPT2 / eV | 4.079 |
| E(T1) SC-NEVPT2 / eV | 2.979 |
| E(T2) SC-NEVPT2 / eV | 3.405 |
| f(S1) SC-NEVPT2 | 0.020644661 |
| f(S2) SC-NEVPT2 | 0.05090322 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PORDEG |
| SMILES | BrCCSC1=C(SCCBr)SC(S1)=C1SC(=C(SCCC#N)S1)SCCC#N |
| InChI | InChI=1S/C16H16Br2N2S8/c17-3-9-23-13-14(24-10-4-18)28-16(27-13)15-25-11(21-7-1-5-19)12(26-15)22-8-2-6-20/h1-4,7-10H2 |
| Molecular Formula | C16 H16 Br2 N2 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PORDEG&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* |